Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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 -0.37725 -1.41062 0.50977 C 1.45744 -0.68879 -0.25382 C 1.45533 0.69302 -0.2543 C -0.38184 1.40965 0.50982 C -1.26137 0.70367 -0.28507 C -1.2591 -0.7075 -0.28517 H 1.98198 1.2503 0.51021 H 1.98613 -1.24375 0.51099 H 1.29472 -1.24151 -1.17124 H -0.26178 -2.48086 0.40111 H -0.06261 -1.03993 1.48036 H -0.06558 1.0399 1.48023 H -0.26974 2.48024 0.40124 H -1.84848 1.22012 -1.04397 H -1.84429 -1.22575 -1.04431 H 1.29042 1.24467 -1.17194 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 -0.377248 -1.410620 0.509768 2 6 0 1.457438 -0.688793 -0.253823 3 6 0 1.455326 0.693017 -0.254299 4 6 0 -0.381843 1.409647 0.509815 5 6 0 -1.261366 0.703672 -0.285066 6 6 0 -1.259102 -0.707496 -0.285174 7 1 0 1.981976 1.250304 0.510206 8 1 0 1.986131 -1.243752 0.510987 9 1 0 1.294721 -1.241514 -1.171235 10 1 0 -0.261784 -2.480860 0.401106 11 1 0 -0.062608 -1.039925 1.480356 12 1 0 -0.065579 1.039899 1.480230 13 1 0 -0.269741 2.480240 0.401236 14 1 0 -1.848478 1.220123 -1.043973 15 1 0 -1.844287 -1.225752 -1.044312 16 1 0 1.290419 1.244674 -1.171939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114280 0.000000 3 C 2.892648 1.381812 0.000000 4 C 2.820271 2.893017 2.114857 0.000000 5 C 2.425625 3.054804 2.716887 1.379782 0.000000 6 C 1.379849 2.716785 3.054588 2.425672 1.411170 7 H 3.556185 2.149181 1.082773 2.369184 3.383863 8 H 2.369263 1.082788 2.149067 3.556379 3.869418 9 H 2.376941 1.083338 2.146853 3.558855 3.332060 10 H 1.081921 2.568299 3.667631 3.893877 3.407527 11 H 1.085566 2.332640 2.883789 2.654103 2.755697 12 H 2.654049 2.883556 2.332824 1.085561 2.158524 13 H 3.893858 3.668108 2.568998 1.081908 2.147213 14 H 3.391082 3.898381 3.437520 2.145040 1.089661 15 H 2.145121 3.437235 3.897851 3.391074 2.153817 16 H 3.558067 2.146888 1.083320 2.377388 2.755147 6 7 8 9 10 6 C 0.000000 7 H 3.869134 0.000000 8 H 3.384225 2.494060 0.000000 9 H 2.755411 3.083621 1.818770 0.000000 10 H 2.147194 4.355221 2.568196 2.535930 0.000000 11 H 2.158519 3.219730 2.275643 2.985618 1.811283 12 H 2.755819 2.275456 3.219318 3.753069 3.687648 13 H 3.407588 2.568043 4.355355 4.332627 4.961106 14 H 2.153800 4.133855 4.815891 3.994440 4.278215 15 H 1.089643 4.815358 4.134172 3.141613 2.483716 16 H 3.331273 1.818762 3.083589 2.486192 4.331675 11 12 13 14 15 11 H 0.000000 12 H 2.079826 0.000000 13 H 3.687678 1.811213 0.000000 14 H 3.830063 3.095611 2.483734 0.000000 15 H 3.095620 3.830181 4.278222 2.445879 0.000000 16 H 3.752965 2.985743 2.536849 3.141600 3.993204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3993461 3.8663386 2.4558507 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0485246431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860201989 A.U. after 16 cycles NFock= 15 Conv=0.19D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95265 -0.92619 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50173 -0.46229 -0.46106 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32531 Alpha virt. eigenvalues -- 0.01733 0.03065 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20968 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268349 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280338 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280303 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268533 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153825 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154003 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.862549 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862553 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865349 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850801 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850789 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865332 0.000000 0.000000 0.000000 14 H 0.000000 0.862503 0.000000 0.000000 15 H 0.000000 0.000000 0.862485 0.000000 16 H 0.000000 0.000000 0.000000 0.856146 Mulliken charges: 1 1 C -0.268349 2 C -0.280338 3 C -0.280303 4 C -0.268533 5 C -0.153825 6 C -0.154003 7 H 0.137451 8 H 0.137447 9 H 0.143859 10 H 0.134651 11 H 0.149199 12 H 0.149211 13 H 0.134668 14 H 0.137497 15 H 0.137515 16 H 0.143854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015500 2 C 0.000968 3 C 0.001002 4 C 0.015346 5 C -0.016329 6 C -0.016488 APT charges: 1 1 C -0.268349 2 C -0.280338 3 C -0.280303 4 C -0.268533 5 C -0.153825 6 C -0.154003 7 H 0.137451 8 H 0.137447 9 H 0.143859 10 H 0.134651 11 H 0.149199 12 H 0.149211 13 H 0.134668 14 H 0.137497 15 H 0.137515 16 H 0.143854 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015500 2 C 0.000968 3 C 0.001002 4 C 0.015346 5 C -0.016329 6 C -0.016488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= 0.0006 Z= 0.1478 Tot= 0.5521 N-N= 1.440485246431D+02 E-N=-2.461471695381D+02 KE=-2.102704595980D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.495 -0.009 60.147 7.636 0.013 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010776 0.000018884 -0.000039620 2 6 -0.000025222 0.000006734 -0.000001337 3 6 -0.000060324 0.000008951 0.000018389 4 6 0.000043441 -0.000015694 -0.000013347 5 6 -0.000015334 -0.000088446 -0.000002219 6 6 0.000036083 0.000086494 0.000025426 7 1 0.000016070 -0.000007267 0.000000679 8 1 0.000000902 -0.000003176 0.000006209 9 1 0.000008326 -0.000002839 -0.000003862 10 1 -0.000005158 -0.000001378 0.000001635 11 1 -0.000004883 -0.000006825 0.000007493 12 1 -0.000007887 0.000003948 0.000006346 13 1 -0.000007773 0.000000457 -0.000006947 14 1 0.000003123 -0.000001651 -0.000000158 15 1 -0.000004154 -0.000000765 0.000006886 16 1 0.000012014 0.000002573 -0.000005574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088446 RMS 0.000024016 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 0.2613 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 -0.367907 -1.415464 0.518562 2 6 0 1.500222 -0.681420 -0.256047 3 6 0 1.498120 0.685778 -0.256521 4 6 0 -0.372504 1.414519 0.518609 5 6 0 -1.233122 0.709563 -0.278546 6 6 0 -1.230839 -0.713299 -0.278654 7 1 0 1.998337 1.253002 0.518835 8 1 0 2.002514 -1.246397 0.519621 9 1 0 1.311298 -1.244155 -1.162704 10 1 0 -0.240332 -2.484005 0.408814 11 1 0 -0.022668 -1.035957 1.475632 12 1 0 -0.025632 1.036065 1.475501 13 1 0 -0.248314 2.483457 0.408953 14 1 0 -1.816616 1.217525 -1.046384 15 1 0 -1.812425 -1.223050 -1.046729 16 1 0 1.307004 1.247358 -1.163416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.151452 0.000000 3 C 2.915139 1.367200 0.000000 4 C 2.829987 2.915503 2.152005 0.000000 5 C 2.428934 3.067003 2.731434 1.368605 0.000000 6 C 1.368664 2.731341 3.066778 2.428987 1.422864 7 H 3.566486 2.142557 1.083114 2.376336 3.372457 8 H 2.376444 1.083124 2.142455 3.566678 3.864220 9 H 2.382380 1.083692 2.140260 3.567990 3.327585 10 H 1.081711 2.592466 3.675923 3.902309 3.414231 11 H 1.085909 2.333153 2.877068 2.653886 2.754847 12 H 2.653842 2.876846 2.333328 1.085906 2.154371 13 H 3.902294 3.676418 2.593171 1.081700 2.142241 14 H 3.388281 3.902825 3.448785 2.138567 1.089984 15 H 2.138643 3.448503 3.902277 3.388278 2.158864 16 H 3.567212 2.140289 1.083677 2.382834 2.743075 6 7 8 9 10 6 C 0.000000 7 H 3.863924 0.000000 8 H 3.372834 2.499403 0.000000 9 H 2.743322 3.087943 1.818792 0.000000 10 H 2.142222 4.357633 2.564042 2.532677 0.000000 11 H 2.154369 3.199883 2.249356 2.963719 1.811717 12 H 2.754970 2.249160 3.199487 3.734556 3.684400 13 H 3.414294 2.563890 4.357784 4.335618 4.967468 14 H 2.158848 4.123716 4.807187 3.982116 4.278270 15 H 1.089967 4.806634 4.124047 3.125947 2.485979 16 H 3.326805 1.818774 3.087906 2.491517 4.334654 11 12 13 14 15 11 H 0.000000 12 H 2.072024 0.000000 13 H 3.684426 1.811644 0.000000 14 H 3.828446 3.098460 2.485993 0.000000 15 H 3.098474 3.828560 4.278276 2.440578 0.000000 16 H 3.734452 2.963857 2.533633 3.125955 3.980876 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3835740 3.8277018 2.4376194 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9274937358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.049995 0.000078 0.007910 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.111885620996 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=2.92D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.43D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.24D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010089175 -0.003806831 0.003787021 2 6 0.010436194 0.002443298 -0.004169853 3 6 0.010399854 -0.002394589 -0.004149423 4 6 -0.010059237 0.003777233 0.003812452 5 6 0.000129804 0.002485632 0.000623831 6 6 0.000189544 -0.002486904 0.000651288 7 1 -0.000440423 0.000013132 0.000059946 8 1 -0.000454848 -0.000025063 0.000065820 9 1 -0.000355683 -0.000025523 0.000287635 10 1 -0.000426312 -0.000213978 0.000281572 11 1 0.000493724 0.000058500 -0.000613708 12 1 0.000490561 -0.000059381 -0.000614797 13 1 -0.000430311 0.000212069 0.000273479 14 1 0.000237383 -0.000164674 -0.000293591 15 1 0.000230089 0.000163211 -0.000286876 16 1 -0.000351163 0.000023868 0.000285203 ------------------------------------------------------------------- Cartesian Forces: Max 0.010436194 RMS 0.003354844 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 = 0.000023853 at pt 19 Maximum DWI gradient std dev = 0.034221125 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 0.26111 # 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 -0.385092 -1.421583 0.524281 2 6 0 1.517561 -0.676344 -0.262952 3 6 0 1.515416 0.680779 -0.263387 4 6 0 -0.389663 1.420562 0.524325 5 6 0 -1.232569 0.714163 -0.277157 6 6 0 -1.230232 -0.717886 -0.277242 7 1 0 1.991889 1.254968 0.521454 8 1 0 1.995887 -1.248479 0.522282 9 1 0 1.304716 -1.246260 -1.159544 10 1 0 -0.249837 -2.488805 0.414494 11 1 0 -0.012468 -1.034077 1.467413 12 1 0 -0.015492 1.034197 1.467299 13 1 0 -0.257824 2.488205 0.414542 14 1 0 -1.812772 1.214904 -1.052437 15 1 0 -1.808679 -1.220438 -1.052656 16 1 0 1.300472 1.249461 -1.160249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.189795 0.000000 3 C 2.941475 1.357125 0.000000 4 C 2.842148 2.941822 2.190226 0.000000 5 C 2.433502 3.081708 2.748222 1.360831 0.000000 6 C 1.360841 2.748144 3.081402 2.433521 1.432051 7 H 3.579661 2.137813 1.082911 2.387304 3.365617 8 H 2.387264 1.082925 2.137795 3.579753 3.861864 9 H 2.391956 1.083505 2.135643 3.580261 3.325610 10 H 1.081347 2.620619 3.690787 3.913408 3.420987 11 H 1.085591 2.337333 2.875905 2.656490 2.754725 12 H 2.656453 2.875756 2.337490 1.085579 2.151005 13 H 3.913398 3.691255 2.621213 1.081340 2.139112 14 H 3.387532 3.910399 3.461896 2.133943 1.090155 15 H 2.133960 3.461725 3.909881 3.387529 2.162402 16 H 3.579558 2.135648 1.083494 2.392408 2.735450 6 7 8 9 10 6 C 0.000000 7 H 3.861623 0.000000 8 H 3.365801 2.503450 0.000000 9 H 2.735617 3.090971 1.818312 0.000000 10 H 2.139119 4.364930 2.567744 2.537352 0.000000 11 H 2.150987 3.186223 2.229963 2.946336 1.811413 12 H 2.754780 2.230010 3.185799 3.720718 3.684408 13 H 3.420988 2.567784 4.365046 4.343444 4.977017 14 H 2.162397 4.117546 4.801446 3.973353 4.279266 15 H 1.090149 4.801018 4.117759 3.115336 2.488227 16 H 3.324848 1.818300 3.090989 2.495724 4.342569 11 12 13 14 15 11 H 0.000000 12 H 2.068277 0.000000 13 H 3.684455 1.811397 0.000000 14 H 3.827356 3.100313 2.488209 0.000000 15 H 3.100298 3.827410 4.279235 2.435346 0.000000 16 H 3.720613 2.946541 2.538256 3.115302 3.972252 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3608954 3.7815297 2.4152343 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7332986614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000351 -0.000003 -0.000117 Rot= 1.000000 0.000001 0.000047 0.000001 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) = 0.109555818957 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-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 -0.015306537 -0.005914310 0.005786918 2 6 0.016009225 0.003407582 -0.006363608 3 6 0.016001445 -0.003353394 -0.006353592 4 6 -0.015308839 0.005856445 0.005775839 5 6 0.000033873 0.003472876 0.000856522 6 6 0.000043750 -0.003468795 0.000860694 7 1 -0.000434943 0.000087585 0.000082123 8 1 -0.000435492 -0.000087599 0.000079684 9 1 -0.000377905 -0.000085591 0.000284807 10 1 -0.000833154 -0.000404638 0.000503212 11 1 0.000633224 0.000049676 -0.000720612 12 1 0.000632034 -0.000047921 -0.000719501 13 1 -0.000833164 0.000401473 0.000502895 14 1 0.000277777 -0.000218675 -0.000430462 15 1 0.000275882 0.000219470 -0.000429560 16 1 -0.000377174 0.000085818 0.000284641 ------------------------------------------------------------------- Cartesian Forces: Max 0.016009225 RMS 0.005107101 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 = 0.000017196 at pt 45 Maximum DWI gradient std dev = 0.020868150 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.52225 # 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 -0.402051 -1.428101 0.530516 2 6 0 1.535280 -0.672481 -0.269977 3 6 0 1.533131 0.676976 -0.270403 4 6 0 -0.406625 1.427018 0.530551 5 6 0 -1.232553 0.717949 -0.276187 6 6 0 -1.230206 -0.721670 -0.276268 7 1 0 1.988035 1.256769 0.522832 8 1 0 1.992048 -1.250287 0.523646 9 1 0 1.300711 -1.248052 -1.157289 10 1 0 -0.262113 -2.494457 0.421554 11 1 0 -0.004614 -1.033444 1.460153 12 1 0 -0.007651 1.033589 1.460041 13 1 0 -0.270107 2.493813 0.421601 14 1 0 -1.809747 1.212333 -1.058038 15 1 0 -1.805669 -1.217855 -1.058248 16 1 0 1.296475 1.251250 -1.157991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.228228 0.000000 3 C 2.969469 1.349459 0.000000 4 C 2.855123 2.969804 2.228619 0.000000 5 C 2.438449 3.097455 2.765993 1.354903 0.000000 6 C 1.354911 2.765930 3.097139 2.438463 1.439621 7 H 3.594592 2.134370 1.082737 2.400717 3.361687 8 H 2.400702 1.082744 2.134353 3.594668 3.861571 9 H 2.404266 1.083341 2.132210 3.594412 3.325496 10 H 1.081004 2.651120 3.709406 3.925650 3.427557 11 H 1.085327 2.344124 2.878371 2.660761 2.755012 12 H 2.660730 2.878241 2.344274 1.085319 2.148138 13 H 3.925644 3.709868 2.651685 1.080999 2.137031 14 H 3.387772 3.919536 3.475889 2.130365 1.090348 15 H 2.130379 3.475736 3.919014 3.387766 2.165045 16 H 3.593740 2.132214 1.083333 2.404707 2.730928 6 7 8 9 10 6 C 0.000000 7 H 3.861328 0.000000 8 H 3.361877 2.507059 0.000000 9 H 2.731083 3.093436 1.817551 0.000000 10 H 2.137038 4.375513 2.576747 2.547290 0.000000 11 H 2.148124 3.177152 2.216015 2.932734 1.810953 12 H 2.755057 2.216063 3.176747 3.710541 3.686504 13 H 3.427556 2.576768 4.375619 4.354528 4.988277 14 H 2.165040 4.113912 4.797902 3.967152 4.280730 15 H 1.090344 4.797475 4.114133 3.108105 2.490399 16 H 3.324750 1.817540 3.093447 2.499306 4.353674 11 12 13 14 15 11 H 0.000000 12 H 2.067036 0.000000 13 H 3.686546 1.810938 0.000000 14 H 3.826657 3.101647 2.490384 0.000000 15 H 3.101636 3.826702 4.280699 2.430192 0.000000 16 H 3.710436 2.932953 2.548186 3.108073 3.966072 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3355242 3.7319139 2.3910500 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4997663091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.106594509176 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.75D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-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 -0.017280617 -0.007036066 0.006926396 2 6 0.018578948 0.002879512 -0.007359072 3 6 0.018570532 -0.002815932 -0.007349902 4 6 -0.017284024 0.006974233 0.006918070 5 6 -0.000421934 0.003233444 0.000647407 6 6 -0.000413088 -0.003232850 0.000652388 7 1 -0.000206737 0.000098361 -0.000000846 8 1 -0.000205696 -0.000099041 -0.000001652 9 1 -0.000178647 -0.000094643 0.000199907 10 1 -0.001225121 -0.000541182 0.000695667 11 1 0.000505743 -0.000057009 -0.000663985 12 1 0.000504377 0.000058471 -0.000663664 13 1 -0.001225978 0.000536933 0.000695475 14 1 0.000230674 -0.000234271 -0.000448473 15 1 0.000229315 0.000235154 -0.000447637 16 1 -0.000177748 0.000094886 0.000199921 ------------------------------------------------------------------- Cartesian Forces: Max 0.018578948 RMS 0.005835795 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 = 0.000010770 at pt 45 Maximum DWI gradient std dev = 0.011175879 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.78340 # 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 -0.418746 -1.434877 0.537115 2 6 0 1.553274 -0.669711 -0.277086 3 6 0 1.551118 0.674268 -0.277504 4 6 0 -0.423324 1.433735 0.537143 5 6 0 -1.233020 0.720946 -0.275568 6 6 0 -1.230666 -0.724666 -0.275644 7 1 0 1.987348 1.258296 0.522811 8 1 0 1.991375 -1.251815 0.523616 9 1 0 1.299747 -1.249552 -1.156137 10 1 0 -0.277601 -2.500936 0.430020 11 1 0 0.000535 -1.034333 1.454234 12 1 0 -0.002517 1.034494 1.454123 13 1 0 -0.285606 2.500240 0.430065 14 1 0 -1.807630 1.209845 -1.063048 15 1 0 -1.803566 -1.215358 -1.063251 16 1 0 1.295519 1.252755 -1.156839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.266554 0.000000 3 C 2.998743 1.343980 0.000000 4 C 2.868615 2.999065 2.266906 0.000000 5 C 2.443577 3.114059 2.784530 1.350620 0.000000 6 C 1.350626 2.784483 3.113734 2.443587 1.445614 7 H 3.611464 2.132009 1.082539 2.417089 3.361089 8 H 2.417101 1.082544 2.131998 3.611528 3.863574 9 H 2.419642 1.083154 2.129851 3.610568 3.327638 10 H 1.080682 2.684304 3.731852 3.938825 3.433832 11 H 1.085052 2.354021 2.884881 2.666847 2.755881 12 H 2.666822 2.884767 2.354161 1.085045 2.145759 13 H 3.938823 3.732309 2.684844 1.080678 2.135743 14 H 3.388816 3.930158 3.490718 2.127685 1.090561 15 H 2.127695 3.490582 3.929630 3.388808 2.166850 16 H 3.609924 2.129854 1.083148 2.420073 2.730013 6 7 8 9 10 6 C 0.000000 7 H 3.863325 0.000000 8 H 3.361287 2.510114 0.000000 9 H 2.730158 3.095313 1.816569 0.000000 10 H 2.135750 4.389809 2.591779 2.563178 0.000000 11 H 2.145746 3.173503 2.208346 2.923749 1.810330 12 H 2.755918 2.208391 3.173115 3.704891 3.691032 13 H 3.433829 2.591784 4.389910 4.369248 5.001182 14 H 2.166847 4.113290 4.796844 3.963975 4.282538 15 H 1.090558 4.796414 4.113521 3.104892 2.492215 16 H 3.326907 1.816558 3.095322 2.502311 4.368412 11 12 13 14 15 11 H 0.000000 12 H 2.068830 0.000000 13 H 3.691071 1.810316 0.000000 14 H 3.826553 3.102472 2.492201 0.000000 15 H 3.102464 3.826589 4.282507 2.425206 0.000000 16 H 3.704789 2.923980 2.564068 3.104863 3.962912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3081668 3.6794240 2.3653951 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2295724881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000402 -0.000001 -0.000060 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.103412759483 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.74D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.43D-09 Max=4.04D-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 -0.017516114 -0.007322909 0.007298662 2 6 0.019262658 0.002124468 -0.007599234 3 6 0.019253955 -0.002059486 -0.007591977 4 6 -0.017521829 0.007261494 0.007290945 5 6 -0.000808541 0.002656321 0.000425032 6 6 -0.000802829 -0.002657400 0.000429388 7 1 0.000075610 0.000093472 -0.000104145 8 1 0.000077049 -0.000093098 -0.000105018 9 1 0.000077436 -0.000087094 0.000088482 10 1 -0.001537147 -0.000618493 0.000826475 11 1 0.000295191 -0.000181731 -0.000528812 12 1 0.000293871 0.000182462 -0.000528630 13 1 -0.001538291 0.000613315 0.000826410 14 1 0.000156009 -0.000227670 -0.000408241 15 1 0.000154854 0.000228335 -0.000407704 16 1 0.000078118 0.000088014 0.000088368 ------------------------------------------------------------------- Cartesian Forces: Max 0.019262658 RMS 0.005980055 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 = 0.000006180 at pt 34 Maximum DWI gradient std dev = 0.007666896 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 1.04457 # 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 -0.435165 -1.441688 0.543879 2 6 0 1.571385 -0.667731 -0.284209 3 6 0 1.569221 0.672349 -0.284620 4 6 0 -0.439749 1.440490 0.543900 5 6 0 -1.233837 0.723307 -0.275170 6 6 0 -1.231478 -0.727029 -0.275242 7 1 0 1.989655 1.259594 0.521503 8 1 0 1.993700 -1.253104 0.522298 9 1 0 1.301654 -1.250798 -1.156045 10 1 0 -0.296087 -2.508016 0.439646 11 1 0 0.003170 -1.036657 1.449714 12 1 0 0.000103 1.036824 1.449603 13 1 0 -0.304106 2.507259 0.439691 14 1 0 -1.806342 1.207452 -1.067430 15 1 0 -1.802290 -1.212960 -1.067627 16 1 0 1.297432 1.254012 -1.156749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304557 0.000000 3 C 3.028717 1.340081 0.000000 4 C 2.882182 3.029029 2.304875 0.000000 5 C 2.448658 3.131188 2.803538 1.347517 0.000000 6 C 1.347521 2.803505 3.130857 2.448666 1.450338 7 H 3.630038 2.130423 1.082338 2.436232 3.363509 8 H 2.436270 1.082342 2.130415 3.630094 3.867706 9 H 2.437770 1.082969 2.128254 3.628405 3.331929 10 H 1.080399 2.719939 3.757480 3.952494 3.439737 11 H 1.084770 2.366832 2.895019 2.674496 2.757333 12 H 2.674475 2.894915 2.366961 1.084764 2.143768 13 H 3.952495 3.757932 2.720455 1.080396 2.134926 14 H 3.390338 3.941927 3.506217 2.125622 1.090795 15 H 2.125629 3.506095 3.941393 3.390329 2.168008 16 H 3.627786 2.128256 1.082963 2.438191 2.732426 6 7 8 9 10 6 C 0.000000 7 H 3.867450 0.000000 8 H 3.363718 2.512702 0.000000 9 H 2.732565 3.096705 1.815425 0.000000 10 H 2.134932 4.407517 2.612424 2.584493 0.000000 11 H 2.143758 3.174975 2.206617 2.919229 1.809611 12 H 2.757364 2.206652 3.174601 3.703600 3.697787 13 H 3.439733 2.612412 4.407614 4.387235 5.015281 14 H 2.168005 4.115461 4.798113 3.963646 4.284490 15 H 1.090793 4.797677 4.115703 3.105434 2.493530 16 H 3.331211 1.815415 3.096711 2.504814 4.386415 11 12 13 14 15 11 H 0.000000 12 H 2.073483 0.000000 13 H 3.697824 1.809598 0.000000 14 H 3.827058 3.102871 2.493517 0.000000 15 H 3.102865 3.827087 4.284459 2.420415 0.000000 16 H 3.703502 2.919470 2.585376 3.105408 3.962596 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2800075 3.6251456 2.3388635 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9326950290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000421 -0.000001 -0.000026 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) = 0.100232628966 A.U. after 13 cycles NFock= 12 Conv=0.32D-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=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.28D-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=2.00D-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 -0.016866648 -0.007078648 0.007170396 2 6 0.018876538 0.001481813 -0.007409814 3 6 0.018868154 -0.001418685 -0.007404079 4 6 -0.016873545 0.007020369 0.007163637 5 6 -0.001064170 0.002059088 0.000277980 6 6 -0.001060842 -0.002061291 0.000281834 7 1 0.000329101 0.000082373 -0.000195705 8 1 0.000330623 -0.000081174 -0.000196482 9 1 0.000309083 -0.000073743 -0.000014207 10 1 -0.001749595 -0.000642297 0.000894554 11 1 0.000089195 -0.000290013 -0.000378366 12 1 0.000087872 0.000290063 -0.000378306 13 1 -0.001750827 0.000636468 0.000894532 14 1 0.000083260 -0.000211584 -0.000346007 15 1 0.000082238 0.000212007 -0.000345607 16 1 0.000309563 0.000075255 -0.000014361 ------------------------------------------------------------------- Cartesian Forces: Max 0.018876538 RMS 0.005806537 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= -0.0001600450 Current lowest Hessian eigenvalue = 0.0000212896 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003514 at pt 34 Maximum DWI gradient std dev = 0.005498057 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.30578 # 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 -0.451320 -1.448383 0.550669 2 6 0 1.589519 -0.666301 -0.291300 3 6 0 1.587348 0.670979 -0.291707 4 6 0 -0.455911 1.447129 0.550684 5 6 0 -1.234912 0.725167 -0.274890 6 6 0 -1.232550 -0.728891 -0.274959 7 1 0 1.994635 1.260704 0.519080 8 1 0 1.998698 -1.254195 0.519867 9 1 0 1.306092 -1.251830 -1.156904 10 1 0 -0.317211 -2.515465 0.450145 11 1 0 0.003615 -1.040249 1.446523 12 1 0 0.000533 1.040414 1.446411 13 1 0 -0.325244 2.514638 0.450190 14 1 0 -1.805771 1.205151 -1.071206 15 1 0 -1.801730 -1.210655 -1.071399 16 1 0 1.301875 1.255063 -1.157609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.342134 0.000000 3 C 3.058997 1.337282 0.000000 4 C 2.895516 3.059298 2.342422 0.000000 5 C 2.453546 3.148628 2.822830 1.345230 0.000000 6 C 1.345232 2.822810 3.148292 2.453552 1.454061 7 H 3.650048 2.129362 1.082143 2.457831 3.368555 8 H 2.457895 1.082146 2.129356 3.650097 3.873726 9 H 2.458239 1.082794 2.127173 3.647587 3.338138 10 H 1.080164 2.757674 3.785646 3.966295 3.445221 11 H 1.084479 2.382217 2.908257 2.683419 2.759331 12 H 2.683401 2.908160 2.382335 1.084474 2.142098 13 H 3.966299 3.786093 2.758169 1.080161 2.134348 14 H 3.392088 3.954564 3.522245 2.123959 1.091047 15 H 2.123965 3.522136 3.954025 3.392078 2.168667 16 H 3.646989 2.127173 1.082790 2.458651 2.737748 6 7 8 9 10 6 C 0.000000 7 H 3.873463 0.000000 8 H 3.368777 2.514903 0.000000 9 H 2.737882 3.097715 1.814185 0.000000 10 H 2.134354 4.428187 2.638010 2.610458 0.000000 11 H 2.142089 3.180990 2.210164 2.918740 1.808857 12 H 2.759357 2.210185 3.180626 3.706227 3.706452 13 H 3.445218 2.637980 4.428280 4.407980 5.030109 14 H 2.168666 4.120095 4.801446 3.965828 4.286409 15 H 1.091045 4.801003 4.120349 3.109271 2.494278 16 H 3.337432 1.814176 3.097719 2.506896 4.407174 11 12 13 14 15 11 H 0.000000 12 H 2.080665 0.000000 13 H 3.706487 1.808846 0.000000 14 H 3.828140 3.102945 2.494266 0.000000 15 H 3.102941 3.828163 4.286379 2.415809 0.000000 16 H 3.706135 2.918987 2.611333 3.109247 3.964789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2519138 3.5699036 2.3118930 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6177003328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000435 -0.000001 0.000005 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.971719192268E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.90D-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=4.16D-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 -0.015791352 -0.006539854 0.006754713 2 6 0.017917492 0.001016916 -0.006989679 3 6 0.017910001 -0.000957415 -0.006985202 4 6 -0.015798688 0.006485952 0.006748996 5 6 -0.001209842 0.001550745 0.000206950 6 6 -0.001208215 -0.001553653 0.000210362 7 1 0.000522777 0.000070154 -0.000262061 8 1 0.000524230 -0.000068342 -0.000262724 9 1 0.000483971 -0.000059794 -0.000094758 10 1 -0.001863026 -0.000624663 0.000908654 11 1 -0.000076504 -0.000368027 -0.000242987 12 1 -0.000077823 0.000367546 -0.000243014 13 1 -0.001864215 0.000618490 0.000908642 14 1 0.000023918 -0.000192360 -0.000281653 15 1 0.000022992 0.000192568 -0.000281323 16 1 0.000484284 0.000061737 -0.000094917 ------------------------------------------------------------------- Cartesian Forces: Max 0.017917492 RMS 0.005468480 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 = 0.000001980 at pt 34 Maximum DWI gradient std dev = 0.004122471 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.56701 # 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 -0.467237 -1.454865 0.557403 2 6 0 1.607633 -0.665246 -0.298336 3 6 0 1.605456 0.669985 -0.298739 4 6 0 -0.471836 1.453557 0.557412 5 6 0 -1.236188 0.726636 -0.274660 6 6 0 -1.233825 -0.730363 -0.274725 7 1 0 2.001915 1.261658 0.515742 8 1 0 2.005995 -1.255125 0.516520 9 1 0 1.312657 -1.252684 -1.158572 10 1 0 -0.340532 -2.523065 0.461232 11 1 0 0.002235 -1.044901 1.444518 12 1 0 -0.000862 1.045060 1.444405 13 1 0 -0.348580 2.522161 0.461277 14 1 0 -1.805796 1.202929 -1.074441 15 1 0 -1.801766 -1.208431 -1.074631 16 1 0 1.308442 1.255942 -1.159278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.379259 0.000000 3 C 3.089340 1.335233 0.000000 4 C 2.908425 3.089632 2.379521 0.000000 5 C 2.458162 3.166262 2.842310 1.343500 0.000000 6 C 1.343501 2.842302 3.165923 2.458167 1.457001 7 H 3.671232 2.128648 1.081959 2.481532 3.375839 8 H 2.481622 1.081961 2.128644 3.671277 3.881377 9 H 2.480619 1.082636 2.126429 3.667800 3.345986 10 H 1.079978 2.797102 3.815755 3.979951 3.450259 11 H 1.084181 2.399787 2.924054 2.693324 2.761813 12 H 2.693307 2.923962 2.399894 1.084178 2.140702 13 H 3.979957 3.816196 2.797577 1.079977 2.133861 14 H 3.393895 3.967861 3.538698 2.122548 1.091311 15 H 2.122553 3.538599 3.967318 3.393885 2.168944 16 H 3.667221 2.126429 1.082632 2.481022 2.745516 6 7 8 9 10 6 C 0.000000 7 H 3.881108 0.000000 8 H 3.376074 2.516786 0.000000 9 H 2.745647 3.098438 1.812914 0.000000 10 H 2.133866 4.451310 2.667755 2.640202 0.000000 11 H 2.140695 3.190856 2.218203 2.921721 1.808123 12 H 2.761835 2.218208 3.190501 3.712203 3.716654 13 H 3.450257 2.667706 4.451400 4.430923 5.045232 14 H 2.168943 4.126838 4.806551 3.970121 4.288160 15 H 1.091309 4.806101 4.127104 3.115868 2.494461 16 H 3.345290 1.812906 3.098441 2.508630 4.430131 11 12 13 14 15 11 H 0.000000 12 H 2.089964 0.000000 13 H 3.716688 1.808114 0.000000 14 H 3.829735 3.102788 2.494450 0.000000 15 H 3.102785 3.829754 4.288133 2.411364 0.000000 16 H 3.712117 2.921971 2.641067 3.115844 3.969093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2244647 3.5142728 2.2847791 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2912499512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000443 -0.000001 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) = 0.942928574039E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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=2.92D-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=6.19D-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=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-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 -0.014531533 -0.005866877 0.006198595 2 6 0.016677250 0.000698536 -0.006456977 3 6 0.016670930 -0.000643492 -0.006453532 4 6 -0.014538817 0.005817816 0.006193888 5 6 -0.001285174 0.001148933 0.000187180 6 6 -0.001284690 -0.001152274 0.000190187 7 1 0.000653631 0.000058513 -0.000302108 8 1 0.000654943 -0.000056298 -0.000302655 9 1 0.000598101 -0.000047121 -0.000150916 10 1 -0.001889613 -0.000578512 0.000881678 11 1 -0.000195610 -0.000414131 -0.000133664 12 1 -0.000196908 0.000413286 -0.000133747 13 1 -0.001890679 0.000572259 0.000881667 14 1 -0.000019642 -0.000172836 -0.000224412 15 1 -0.000020487 0.000172876 -0.000224121 16 1 0.000598296 0.000049324 -0.000151065 ------------------------------------------------------------------- Cartesian Forces: Max 0.016677250 RMS 0.005053260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001077 at pt 34 Maximum DWI gradient std dev = 0.003254657 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.82826 # 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 -0.482947 -1.461080 0.564035 2 6 0 1.625722 -0.664450 -0.305303 3 6 0 1.623539 0.669248 -0.305703 4 6 0 -0.487553 1.459719 0.564040 5 6 0 -1.237643 0.727799 -0.274431 6 6 0 -1.235280 -0.731530 -0.274493 7 1 0 2.011140 1.262483 0.511673 8 1 0 2.015237 -1.255917 0.512445 9 1 0 1.320959 -1.253392 -1.160910 10 1 0 -0.365589 -2.530628 0.472654 11 1 0 -0.000642 -1.050401 1.443535 12 1 0 -0.003757 1.050548 1.443420 13 1 0 -0.373650 2.529642 0.472699 14 1 0 -1.806304 1.200774 -1.077221 15 1 0 -1.802285 -1.206277 -1.077406 16 1 0 1.316746 1.256680 -1.161618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.415958 0.000000 3 C 3.119619 1.333699 0.000000 4 C 2.920803 3.119901 2.416196 0.000000 5 C 2.462475 3.184049 2.861952 1.342154 0.000000 6 C 1.342155 2.861954 3.183708 2.462479 1.459330 7 H 3.693373 2.128160 1.081788 2.507012 3.385032 8 H 2.507125 1.081790 2.128157 3.693413 3.890441 9 H 2.504525 1.082495 2.125906 3.688786 3.355206 10 H 1.079841 2.837809 3.847294 3.993257 3.454846 11 H 1.083880 2.419185 2.941936 2.703941 2.764701 12 H 2.703927 2.941845 2.419279 1.083877 2.139546 13 H 3.993264 3.847727 2.838264 1.079839 2.133384 14 H 3.395654 3.981673 3.555500 2.121295 1.091583 15 H 2.121299 3.555412 3.981129 3.395644 2.168925 16 H 3.688224 2.125907 1.082492 2.504919 2.755308 6 7 8 9 10 6 C 0.000000 7 H 3.890165 0.000000 8 H 3.385279 2.518403 0.000000 9 H 2.755437 3.098953 1.811669 0.000000 10 H 2.133389 4.476388 2.700889 2.672883 0.000000 11 H 2.139540 3.203914 2.230007 2.927622 1.807448 12 H 2.764720 2.229995 3.203566 3.720961 3.728020 13 H 3.454843 2.700822 4.476475 4.455528 5.060277 14 H 2.168925 4.135369 4.813164 3.976143 4.289654 15 H 1.091581 4.812708 4.135646 3.124715 2.494131 16 H 3.354520 1.811662 3.098955 2.510075 4.454750 11 12 13 14 15 11 H 0.000000 12 H 2.100952 0.000000 13 H 3.728052 1.807440 0.000000 14 H 3.831764 3.102479 2.494121 0.000000 15 H 3.102477 3.831779 4.289629 2.407054 0.000000 16 H 3.720881 2.927873 2.673736 3.124691 3.975123 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1980127 3.4586156 2.2577021 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9580977813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000444 -0.000001 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) = 0.916267511134E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-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 -0.013215494 -0.005155851 0.005591007 2 6 0.015323147 0.000483280 -0.005880262 3 6 0.015318035 -0.000432982 -0.005877664 4 6 -0.013222403 0.005111648 0.005587215 5 6 -0.001321698 0.000842509 0.000196077 6 6 -0.001321934 -0.000846129 0.000198701 7 1 0.000730548 0.000047873 -0.000320139 8 1 0.000731687 -0.000045431 -0.000320579 9 1 0.000660002 -0.000036265 -0.000185454 10 1 -0.001846158 -0.000515202 0.000826488 11 1 -0.000274465 -0.000432169 -0.000050913 12 1 -0.000275723 0.000431099 -0.000051023 13 1 -0.001847060 0.000509123 0.000826469 14 1 -0.000048920 -0.000154078 -0.000177301 15 1 -0.000049688 0.000153996 -0.000177034 16 1 0.000660124 0.000038580 -0.000185590 ------------------------------------------------------------------- Cartesian Forces: Max 0.015323147 RMS 0.004610293 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 = 0.000000532 at pt 34 Maximum DWI gradient std dev = 0.002728284 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.08953 # 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 -0.498478 -1.467000 0.570547 2 6 0 1.643800 -0.663834 -0.312200 3 6 0 1.641612 0.668691 -0.312596 4 6 0 -0.503092 1.465587 0.570548 5 6 0 -1.239278 0.728720 -0.274173 6 6 0 -1.236915 -0.732456 -0.274231 7 1 0 2.022018 1.263193 0.507031 8 1 0 2.026131 -1.256591 0.507797 9 1 0 1.330665 -1.253978 -1.163790 10 1 0 -0.391927 -2.538001 0.484198 11 1 0 -0.004765 -1.056545 1.443425 12 1 0 -0.007897 1.056676 1.443309 13 1 0 -0.400002 2.536929 0.484242 14 1 0 -1.807198 1.198677 -1.079631 15 1 0 -1.803189 -1.204182 -1.079813 16 1 0 1.326453 1.257299 -1.164501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.452280 0.000000 3 C 3.149778 1.332526 0.000000 4 C 2.932591 3.150052 2.452497 0.000000 5 C 2.466480 3.201998 2.881771 1.341079 0.000000 6 C 1.341080 2.881783 3.201656 2.466483 1.461178 7 H 3.716300 2.127820 1.081633 2.534005 3.395878 8 H 2.534138 1.081634 2.127818 3.716337 3.900747 9 H 2.529638 1.082373 2.125529 3.710341 3.365578 10 H 1.079746 2.879399 3.879824 4.006062 3.458988 11 H 1.083578 2.440125 2.961521 2.715031 2.767912 12 H 2.715018 2.961430 2.440208 1.083576 2.138596 13 H 4.006070 3.880249 2.879835 1.079745 2.132884 14 H 3.397304 3.995909 3.572606 2.120147 1.091859 15 H 2.120150 3.572526 3.995363 3.397294 2.168678 16 H 3.709794 2.125530 1.082370 2.530023 2.766777 6 7 8 9 10 6 C 0.000000 7 H 3.900465 0.000000 8 H 3.396138 2.519787 0.000000 9 H 2.766905 3.099316 1.810493 0.000000 10 H 2.132888 4.502969 2.736708 2.707748 0.000000 11 H 2.138591 3.219606 2.244984 2.935971 1.806855 12 H 2.767927 2.244955 3.219263 3.732002 3.740197 13 H 3.458986 2.736623 4.503051 4.481316 5.074936 14 H 2.168679 4.145426 4.821066 3.983564 4.290841 15 H 1.091858 4.820604 4.145714 3.135375 2.493364 16 H 3.364901 1.810487 3.099318 2.511281 4.480551 11 12 13 14 15 11 H 0.000000 12 H 2.113223 0.000000 13 H 3.740227 1.806849 0.000000 14 H 3.834137 3.102076 2.493355 0.000000 15 H 3.102074 3.834149 4.290818 2.402862 0.000000 16 H 3.731929 2.936224 2.708589 3.135348 3.982552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1727619 3.4031406 2.2307617 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6214774744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000439 -0.000001 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) = 0.891868733553E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.97D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.31D-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 -0.011911694 -0.004459259 0.004981580 2 6 0.013949750 0.000336992 -0.005298692 3 6 0.013945745 -0.000291428 -0.005296779 4 6 -0.011918033 0.004419746 0.004978574 5 6 -0.001339532 0.000613688 0.000218289 6 6 -0.001340180 -0.000617492 0.000220555 7 1 0.000765609 0.000038349 -0.000321748 8 1 0.000766568 -0.000035813 -0.000322090 9 1 0.000681744 -0.000027281 -0.000202786 10 1 -0.001750028 -0.000443812 0.000753939 11 1 -0.000322886 -0.000427725 0.000009263 12 1 -0.000324082 0.000426529 0.000009149 13 1 -0.001750753 0.000438069 0.000753911 14 1 -0.000066678 -0.000136366 -0.000140251 15 1 -0.000067377 0.000136204 -0.000140007 16 1 0.000681827 0.000029599 -0.000202909 ------------------------------------------------------------------- Cartesian Forces: Max 0.013949750 RMS 0.004167119 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 = 0.000000197 at pt 34 Maximum DWI gradient std dev = 0.002442703 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35080 # 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 -0.513858 -1.472607 0.576932 2 6 0 1.661896 -0.663347 -0.319027 3 6 0 1.659703 0.668263 -0.319422 4 6 0 -0.518481 1.471143 0.576929 5 6 0 -1.241109 0.729453 -0.273864 6 6 0 -1.238747 -0.733194 -0.273920 7 1 0 2.034323 1.263799 0.501935 8 1 0 2.038449 -1.257157 0.502696 9 1 0 1.341507 -1.254462 -1.167105 10 1 0 -0.419116 -2.545059 0.495688 11 1 0 -0.009961 -1.063141 1.444068 12 1 0 -0.013112 1.063253 1.443950 13 1 0 -0.427203 2.543898 0.495732 14 1 0 -1.808395 1.196634 -1.081756 15 1 0 -1.804398 -1.202143 -1.081935 16 1 0 1.337297 1.257819 -1.167818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.488283 0.000000 3 C 3.179802 1.331612 0.000000 4 C 2.943755 3.180067 2.488482 0.000000 5 C 2.470186 3.220151 2.901815 1.340203 0.000000 6 C 1.340204 2.901835 3.219808 2.470188 1.462648 7 H 3.739889 2.127575 1.081495 2.562308 3.408202 8 H 2.562460 1.081495 2.127573 3.739923 3.912181 9 H 2.555706 1.082267 2.125250 3.732309 3.376937 10 H 1.079689 2.921509 3.912969 4.018252 3.462702 11 H 1.083282 2.462407 2.982521 2.726375 2.771355 12 H 2.726363 2.982430 2.462480 1.083281 2.137822 13 H 4.018261 3.913386 2.921927 1.079688 2.132354 14 H 3.398812 4.010512 3.589991 2.119073 1.092137 15 H 2.119076 3.589919 4.009967 3.398804 2.168256 16 H 3.731776 2.125250 1.082265 2.556082 2.779658 6 7 8 9 10 6 C 0.000000 7 H 3.911895 0.000000 8 H 3.408473 2.520959 0.000000 9 H 2.779787 3.099569 1.809412 0.000000 10 H 2.132357 4.530651 2.774593 2.744142 0.000000 11 H 2.137817 3.237493 2.262700 2.946404 1.806354 12 H 2.771367 2.262653 3.237154 3.744917 3.752859 13 H 3.462701 2.774491 4.530729 4.507871 5.088963 14 H 2.168256 4.156811 4.830092 3.992123 4.291701 15 H 1.092136 4.829626 4.157108 3.147492 2.492252 16 H 3.376268 1.809408 3.099570 2.512284 4.507118 11 12 13 14 15 11 H 0.000000 12 H 2.126396 0.000000 13 H 3.752887 1.806349 0.000000 14 H 3.836761 3.101616 2.492244 0.000000 15 H 3.101615 3.836771 4.291680 2.398780 0.000000 16 H 3.744850 2.946657 2.744969 3.147464 3.991119 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1488294 3.3479528 2.2040071 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2835203560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000425 -0.000001 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) = 0.869754488143E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010656362 -0.003802952 0.004396393 2 6 0.012609749 0.000236398 -0.004734210 3 6 0.012606697 -0.000195395 -0.004732850 4 6 -0.010661989 0.003767876 0.004394063 5 6 -0.001349969 0.000445238 0.000244386 6 6 -0.001350822 -0.000449193 0.000246325 7 1 0.000770056 0.000030013 -0.000312077 8 1 0.000770842 -0.000027479 -0.000312336 9 1 0.000674783 -0.000020043 -0.000207249 10 1 -0.001617099 -0.000371074 0.000672387 11 1 -0.000349922 -0.000406429 0.000051935 12 1 -0.000351046 0.000405184 0.000051816 13 1 -0.001617646 0.000365775 0.000672355 14 1 -0.000075748 -0.000119681 -0.000111902 15 1 -0.000076374 0.000119472 -0.000111676 16 1 0.000674847 0.000022290 -0.000207360 ------------------------------------------------------------------- Cartesian Forces: Max 0.012609749 RMS 0.003738802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002326562 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61208 # 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 -0.529107 -1.477889 0.583187 2 6 0 1.680044 -0.662955 -0.325789 3 6 0 1.677847 0.667930 -0.326182 4 6 0 -0.533737 1.476375 0.583181 5 6 0 -1.243168 0.730035 -0.273490 6 6 0 -1.240808 -0.733782 -0.273543 7 1 0 2.047887 1.264310 0.496477 8 1 0 2.052025 -1.257623 0.497233 9 1 0 1.353281 -1.254860 -1.170763 10 1 0 -0.446750 -2.551704 0.506979 11 1 0 -0.016133 -1.070011 1.445378 12 1 0 -0.019303 1.070102 1.445258 13 1 0 -0.454847 2.550453 0.507022 14 1 0 -1.809831 1.194648 -1.083671 15 1 0 -1.805843 -1.200160 -1.083845 16 1 0 1.349071 1.258256 -1.171477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.524024 0.000000 3 C 3.209693 1.330887 0.000000 4 C 2.954267 3.209951 2.524208 0.000000 5 C 2.473602 3.238568 2.922150 1.339478 0.000000 6 C 1.339478 2.922177 3.238227 2.473604 1.463819 7 H 3.764049 2.127388 1.081372 2.591770 3.421891 8 H 2.591939 1.081372 2.127387 3.764080 3.924678 9 H 2.582531 1.082177 2.125037 3.754570 3.389167 10 H 1.079662 2.963802 3.946404 4.029738 3.466010 11 H 1.082996 2.485909 3.004735 2.737769 2.774939 12 H 2.737758 3.004642 2.485972 1.082994 2.137191 13 H 4.029746 3.946812 2.964204 1.079661 2.131800 14 H 3.400165 4.025456 3.607647 2.118060 1.092412 15 H 2.118062 3.607582 4.024911 3.400157 2.167702 16 H 3.754049 2.125037 1.082175 2.582899 2.793762 6 7 8 9 10 6 C 0.000000 7 H 3.924387 0.000000 8 H 3.422172 2.521937 0.000000 9 H 2.793890 3.099739 1.808442 0.000000 10 H 2.131803 4.559088 2.814004 2.781498 0.000000 11 H 2.137187 3.257245 2.282862 2.958658 1.805945 12 H 2.774950 2.282800 3.256909 3.759388 3.765707 13 H 3.466009 2.813885 4.559161 4.534831 5.102163 14 H 2.167703 4.169377 4.840127 4.001618 4.292238 15 H 1.092411 4.839656 4.169684 3.160793 2.490889 16 H 3.388506 1.808439 3.099740 2.513119 4.534091 11 12 13 14 15 11 H 0.000000 12 H 2.140115 0.000000 13 H 3.765732 1.805941 0.000000 14 H 3.839547 3.101126 2.490882 0.000000 15 H 3.101124 3.839554 4.292220 2.394812 0.000000 16 H 3.759327 2.958911 2.782311 3.160762 4.000622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1262876 3.2930923 2.1774573 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9456111706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000403 -0.000001 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) = 0.849877021583E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009468192 -0.003197977 0.003848426 2 6 0.011331910 0.000166354 -0.004198724 3 6 0.011329636 -0.000129654 -0.004197797 4 6 -0.009473074 0.003166981 0.003846600 5 6 -0.001358275 0.000322509 0.000268806 6 6 -0.001359215 -0.000326553 0.000270421 7 1 0.000752950 0.000022910 -0.000295187 8 1 0.000753577 -0.000020443 -0.000295376 9 1 0.000648410 -0.000014367 -0.000202551 10 1 -0.001461005 -0.000301655 0.000587922 11 1 -0.000362435 -0.000373227 0.000081646 12 1 -0.000363451 0.000371964 0.000081560 13 1 -0.001461393 0.000296892 0.000587877 14 1 -0.000078676 -0.000103907 -0.000090585 15 1 -0.000079234 0.000103679 -0.000090384 16 1 0.000648466 0.000016494 -0.000202655 ------------------------------------------------------------------- Cartesian Forces: Max 0.011331910 RMS 0.003333370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002319941 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87336 # 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 -0.544237 -1.482827 0.589315 2 6 0 1.698280 -0.662635 -0.332488 3 6 0 1.696080 0.667668 -0.332879 4 6 0 -0.548875 1.481264 0.589306 5 6 0 -1.245497 0.730498 -0.273040 6 6 0 -1.243138 -0.734252 -0.273091 7 1 0 2.062590 1.264733 0.490722 8 1 0 2.066740 -1.257998 0.491475 9 1 0 1.365829 -1.255187 -1.174686 10 1 0 -0.474446 -2.557861 0.517950 11 1 0 -0.023237 -1.076985 1.447300 12 1 0 -0.026426 1.077051 1.447178 13 1 0 -0.482552 2.556519 0.517993 14 1 0 -1.811453 1.192726 -1.085439 15 1 0 -1.807476 -1.198243 -1.085610 16 1 0 1.361621 1.258624 -1.175403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.559554 0.000000 3 C 3.239458 1.330305 0.000000 4 C 2.964094 3.239708 2.559724 0.000000 5 C 2.476738 3.257326 2.942856 1.338869 0.000000 6 C 1.338869 2.942889 3.256986 2.476739 1.464752 7 H 3.788714 2.127239 1.081266 2.622281 3.436885 8 H 2.622465 1.081266 2.127238 3.788742 3.938212 9 H 2.609956 1.082099 2.124871 3.777025 3.402195 10 H 1.079658 3.005971 3.979840 4.040440 3.468932 11 H 1.082723 2.510569 3.028020 2.749016 2.778576 12 H 2.749006 3.027925 2.510623 1.082722 2.136676 13 H 4.040447 3.980238 3.006356 1.079657 2.131237 14 H 3.401356 4.040733 3.625578 2.117103 1.092682 15 H 2.117105 3.625520 4.040190 3.401349 2.167057 16 H 3.776516 2.124871 1.082098 2.610318 2.808956 6 7 8 9 10 6 C 0.000000 7 H 3.937917 0.000000 8 H 3.437174 2.522735 0.000000 9 H 2.809084 3.099848 1.807589 0.000000 10 H 2.131239 4.587975 2.854465 2.819324 0.000000 11 H 2.136673 3.278622 2.305293 2.972554 1.805623 12 H 2.778585 2.305216 3.278287 3.775167 3.778462 13 H 3.468931 2.854331 4.588043 4.561883 5.114386 14 H 2.167057 4.183023 4.851092 4.011903 4.292476 15 H 1.092681 4.850618 4.183338 3.175066 2.489364 16 H 3.401542 1.807586 3.099848 2.513814 4.561155 11 12 13 14 15 11 H 0.000000 12 H 2.154039 0.000000 13 H 3.778484 1.805620 0.000000 14 H 3.842405 3.100621 2.489358 0.000000 15 H 3.100620 3.842411 4.292460 2.390973 0.000000 16 H 3.775112 2.972806 2.820123 3.175033 4.010914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1051920 3.2385611 2.1511167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6086609467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000373 -0.000001 0.000053 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) = 0.832143326054E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-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=3.62D-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 -0.008356555 -0.002647813 0.003343517 2 6 0.010131230 0.000117065 -0.003698361 3 6 0.010129576 -0.000084368 -0.003697773 4 6 -0.008360643 0.002620591 0.003342113 5 6 -0.001366009 0.000233662 0.000288203 6 6 -0.001366944 -0.000237791 0.000289539 7 1 0.000721108 0.000017040 -0.000274037 8 1 0.000721596 -0.000014685 -0.000274169 9 1 0.000609629 -0.000010021 -0.000191617 10 1 -0.001293066 -0.000238577 0.000504876 11 1 -0.000364959 -0.000332211 0.000101871 12 1 -0.000365863 0.000330964 0.000101807 13 1 -0.001293314 0.000234377 0.000504824 14 1 -0.000077490 -0.000088958 -0.000074629 15 1 -0.000077979 0.000088728 -0.000074450 16 1 0.000609682 0.000011999 -0.000191714 ------------------------------------------------------------------- Cartesian Forces: Max 0.010131230 RMS 0.002954925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002371534 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13465 # 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 -0.559253 -1.487401 0.595314 2 6 0 1.716641 -0.662369 -0.339126 3 6 0 1.714438 0.667462 -0.339516 4 6 0 -0.563898 1.485788 0.595303 5 6 0 -1.248143 0.730866 -0.272507 6 6 0 -1.245786 -0.734628 -0.272556 7 1 0 2.078348 1.265076 0.484720 8 1 0 2.082508 -1.258289 0.485471 9 1 0 1.379033 -1.255455 -1.178809 10 1 0 -0.501845 -2.563471 0.528500 11 1 0 -0.031266 -1.083896 1.449801 12 1 0 -0.034474 1.083935 1.449678 13 1 0 -0.509958 2.562041 0.528542 14 1 0 -1.813225 1.190885 -1.087117 15 1 0 -1.809259 -1.196407 -1.087284 16 1 0 1.374826 1.258935 -1.179527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594908 0.000000 3 C 3.269099 1.329833 0.000000 4 C 2.973192 3.269341 2.595065 0.000000 5 C 2.479595 3.276505 2.964017 1.338354 0.000000 6 C 1.338354 2.964055 3.276167 2.479596 1.465497 7 H 3.813829 2.127110 1.081175 2.653753 3.453160 8 H 2.653951 1.081175 2.127109 3.813854 3.952784 9 H 2.637852 1.082034 2.124740 3.799588 3.415979 10 H 1.079670 3.047728 4.013016 4.050286 3.471489 11 H 1.082466 2.536360 3.052277 2.759917 2.782175 12 H 2.759909 3.052179 2.536407 1.082466 2.136251 13 H 4.050292 4.013404 3.048097 1.079670 2.130680 14 H 3.402386 4.056352 3.643801 2.116205 1.092943 15 H 2.116206 3.643748 4.055811 3.402380 2.166355 16 H 3.799089 2.124740 1.082033 2.638207 2.825156 6 7 8 9 10 6 C 0.000000 7 H 3.952487 0.000000 8 H 3.453457 2.523368 0.000000 9 H 2.825284 3.099911 1.806851 0.000000 10 H 2.130682 4.617043 2.895554 2.857186 0.000000 11 H 2.136249 3.301442 2.329890 2.987970 1.805376 12 H 2.782182 2.329801 3.301109 3.792056 3.790854 13 H 3.471488 2.895405 4.617105 4.588749 5.125519 14 H 2.166356 4.197680 4.862943 4.022872 4.292450 15 H 1.092942 4.862467 4.198003 3.190152 2.487761 16 H 3.415333 1.806849 3.099910 2.514394 4.588032 11 12 13 14 15 11 H 0.000000 12 H 2.167833 0.000000 13 H 3.790874 1.805374 0.000000 14 H 3.845251 3.100116 2.487756 0.000000 15 H 3.100116 3.845256 4.292436 2.387295 0.000000 16 H 3.792007 2.988222 2.857971 3.190116 4.021891 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0855968 3.1843437 2.1249839 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2733130445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000335 -0.000001 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) = 0.816430957266E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=3.31D-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=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-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 -0.007325830 -0.002152724 0.002883885 2 6 0.009014726 0.000082136 -0.003235929 3 6 0.009013551 -0.000053129 -0.003235599 4 6 -0.007329125 0.002128955 0.002882813 5 6 -0.001372279 0.000169494 0.000300591 6 6 -0.001373164 -0.000173689 0.000301684 7 1 0.000679528 0.000012337 -0.000250691 8 1 0.000679898 -0.000010123 -0.000250777 9 1 0.000563538 -0.000006763 -0.000176681 10 1 -0.001122463 -0.000183551 0.000426336 11 1 -0.000360237 -0.000286746 0.000114922 12 1 -0.000361015 0.000285532 0.000114878 13 1 -0.001122595 0.000179917 0.000426280 14 1 -0.000073849 -0.000074801 -0.000062548 15 1 -0.000074272 0.000074579 -0.000062392 16 1 0.000563589 0.000008576 -0.000176771 ------------------------------------------------------------------- Cartesian Forces: Max 0.009014726 RMS 0.002605379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002439927 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.39593 # 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 -0.574149 -1.491580 0.601185 2 6 0 1.735160 -0.662146 -0.345702 3 6 0 1.732956 0.667299 -0.346091 4 6 0 -0.578800 1.489919 0.601172 5 6 0 -1.251162 0.731159 -0.271887 6 6 0 -1.248808 -0.734930 -0.271933 7 1 0 2.095097 1.265346 0.478510 8 1 0 2.099264 -1.258504 0.479258 9 1 0 1.392799 -1.255676 -1.183071 10 1 0 -0.528616 -2.568494 0.538550 11 1 0 -0.040228 -1.090575 1.452858 12 1 0 -0.043454 1.090584 1.452733 13 1 0 -0.536735 2.566977 0.538590 14 1 0 -1.815128 1.189144 -1.088746 15 1 0 -1.811171 -1.194672 -1.088909 16 1 0 1.388593 1.259200 -1.183792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.630107 0.000000 3 C 3.298608 1.329447 0.000000 4 C 2.981503 3.298843 2.630252 0.000000 5 C 2.482170 3.296190 2.985724 1.337916 0.000000 6 C 1.337916 2.985766 3.295854 2.482171 1.466090 7 H 3.839344 2.126994 1.081098 2.686113 3.470720 8 H 2.686322 1.081098 2.126993 3.839365 3.968417 9 H 2.666102 1.081978 2.124635 3.822174 3.430496 10 H 1.079695 3.088810 4.045695 4.059207 3.473699 11 H 1.082230 2.563273 3.077421 2.770267 2.785646 12 H 2.770260 3.077320 2.563313 1.082230 2.135898 13 H 4.059212 4.046074 3.089164 1.079694 2.130143 14 H 3.403260 4.072338 3.662343 2.115371 1.093191 15 H 2.115372 3.662295 4.071799 3.403255 2.165631 16 H 3.821686 2.124635 1.081977 2.666451 2.842307 6 7 8 9 10 6 C 0.000000 7 H 3.968118 0.000000 8 H 3.471023 2.523854 0.000000 9 H 2.842434 3.099940 1.806222 0.000000 10 H 2.130145 4.646052 2.936894 2.894703 0.000000 11 H 2.135896 3.325557 2.356592 3.004820 1.805194 12 H 2.785651 2.356491 3.325224 3.809885 3.802626 13 H 3.473699 2.936731 4.646108 4.615181 5.135478 14 H 2.165632 4.213307 4.875663 4.034456 4.292208 15 H 1.093190 4.875184 4.213636 3.205934 2.486153 16 H 3.429857 1.806220 3.099939 2.514880 4.614476 11 12 13 14 15 11 H 0.000000 12 H 2.181162 0.000000 13 H 3.802643 1.805193 0.000000 14 H 3.848005 3.099622 2.486149 0.000000 15 H 3.099622 3.848008 4.292196 2.383819 0.000000 16 H 3.809842 3.005071 2.895474 3.205896 4.033483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0675628 3.1304222 2.0990591 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9400879698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000290 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.802598591253E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-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=6.32D-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=2.35D-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 -0.006377871 -0.001712001 0.002469720 2 6 0.007984760 0.000057301 -0.002812325 3 6 0.007983949 -0.000031672 -0.002812188 4 6 -0.006380401 0.001691371 0.002468906 5 6 -0.001374721 0.000123099 0.000304917 6 6 -0.001375533 -0.000127335 0.000305802 7 1 0.000631882 0.000008682 -0.000226568 8 1 0.000632155 -0.000006627 -0.000226620 9 1 0.000513792 -0.000004360 -0.000159432 10 1 -0.000956525 -0.000137243 0.000354492 11 1 -0.000349774 -0.000239613 0.000122212 12 1 -0.000350421 0.000238446 0.000122185 13 1 -0.000956567 0.000134159 0.000354434 14 1 -0.000069103 -0.000061487 -0.000053078 15 1 -0.000069462 0.000061279 -0.000052943 16 1 0.000513842 0.000006002 -0.000159516 ------------------------------------------------------------------- Cartesian Forces: Max 0.007984760 RMS 0.002285396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002495426 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.65720 # 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 -0.588909 -1.495331 0.606924 2 6 0 1.753866 -0.661957 -0.352210 3 6 0 1.751661 0.667170 -0.352599 4 6 0 -0.593566 1.493623 0.606908 5 6 0 -1.254613 0.731389 -0.271180 6 6 0 -1.252260 -0.735171 -0.271224 7 1 0 2.112785 1.265553 0.472122 8 1 0 2.116959 -1.258653 0.472868 9 1 0 1.407050 -1.255859 -1.187418 10 1 0 -0.554460 -2.572899 0.548043 11 1 0 -0.050126 -1.096855 1.456446 12 1 0 -0.053369 1.096831 1.456321 13 1 0 -0.562582 2.571299 0.548081 14 1 0 -1.817160 1.187531 -1.090354 15 1 0 -1.813213 -1.193065 -1.090513 16 1 0 1.402846 1.259427 -1.188141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.665154 0.000000 3 C 3.327966 1.329129 0.000000 4 C 2.988957 3.328194 2.665290 0.000000 5 C 2.484454 3.316463 3.008061 1.337543 0.000000 6 C 1.337543 3.008108 3.316130 2.484455 1.466562 7 H 3.865204 2.126885 1.081035 2.719287 3.489583 8 H 2.719506 1.081035 2.126884 3.865222 3.985144 9 H 2.694599 1.081931 2.124551 3.844700 3.445736 10 H 1.079725 3.128981 4.077670 4.067136 3.475581 11 H 1.082016 2.591286 3.103363 2.779859 2.788899 12 H 2.779853 3.103260 2.591319 1.082016 2.135601 13 H 4.067141 4.078039 3.129321 1.079725 2.129639 14 H 3.403983 4.088728 3.681241 2.114609 1.093422 15 H 2.114610 3.681199 4.088192 3.403979 2.164918 16 H 3.844222 2.124551 1.081930 2.694942 2.860372 6 7 8 9 10 6 C 0.000000 7 H 3.984844 0.000000 8 H 3.489892 2.524210 0.000000 9 H 2.860499 3.099943 1.805694 0.000000 10 H 2.129640 4.674791 2.978149 2.931542 0.000000 11 H 2.135600 3.350828 2.385344 3.023022 1.805064 12 H 2.788903 2.385234 3.350494 3.828489 3.813526 13 H 3.475580 2.977974 4.674840 4.640963 5.144204 14 H 2.164918 4.229880 4.889251 4.046617 4.291805 15 H 1.093421 4.888772 4.230215 3.222332 2.484606 16 H 3.445104 1.805692 3.099943 2.515290 4.640270 11 12 13 14 15 11 H 0.000000 12 H 2.193688 0.000000 13 H 3.813540 1.805063 0.000000 14 H 3.850587 3.099151 2.484602 0.000000 15 H 3.099151 3.850590 4.291795 2.380600 0.000000 16 H 3.828451 3.023273 2.932299 3.222292 4.045650 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0511587 3.0767883 2.0733474 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6094815750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.790493497736E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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 -0.005513231 -0.001324967 0.002100054 2 6 0.007041007 0.000039643 -0.002427371 3 6 0.007040468 -0.000017091 -0.002427373 4 6 -0.005515047 0.001307175 0.002099439 5 6 -0.001370253 0.000089396 0.000300917 6 6 -0.001370983 -0.000093642 0.000301625 7 1 0.000580925 0.000005921 -0.000202653 8 1 0.000581122 -0.000004033 -0.000202678 9 1 0.000463005 -0.000002605 -0.000141134 10 1 -0.000800924 -0.000099546 0.000290802 11 1 -0.000334393 -0.000193169 0.000124553 12 1 -0.000334907 0.000192062 0.000124536 13 1 -0.000800902 0.000096970 0.000290749 14 1 -0.000064320 -0.000049143 -0.000045184 15 1 -0.000064618 0.000048950 -0.000045070 16 1 0.000463051 0.000004077 -0.000141213 ------------------------------------------------------------------- Cartesian Forces: Max 0.007041007 RMS 0.001994905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002519964 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.91848 # 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 -0.603512 -1.498617 0.612524 2 6 0 1.772781 -0.661795 -0.358641 3 6 0 1.770574 0.667068 -0.359030 4 6 0 -0.608173 1.496862 0.612507 5 6 0 -1.258550 0.731570 -0.270389 6 6 0 -1.256199 -0.735364 -0.270432 7 1 0 2.131368 1.265705 0.465585 8 1 0 2.135548 -1.258745 0.466331 9 1 0 1.421718 -1.256010 -1.191798 10 1 0 -0.579122 -2.576670 0.556952 11 1 0 -0.060941 -1.102571 1.460529 12 1 0 -0.064199 1.102511 1.460403 13 1 0 -0.587245 2.574989 0.556989 14 1 0 -1.819344 1.186076 -1.091951 15 1 0 -1.815406 -1.191617 -1.092107 16 1 0 1.417516 1.259625 -1.192524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.700037 0.000000 3 C 3.357141 1.328865 0.000000 4 C 2.995483 3.357360 2.700163 0.000000 5 C 2.486432 3.337397 3.031107 1.337223 0.000000 6 C 1.337223 3.031157 3.337067 2.486433 1.466936 7 H 3.891354 2.126779 1.080985 2.753199 3.509772 8 H 2.753427 1.080984 2.126778 3.891368 4.003000 9 H 2.723232 1.081890 2.124484 3.867076 3.461691 10 H 1.079759 3.168044 4.108762 4.074014 3.477149 11 H 1.081826 2.620343 3.129994 2.788486 2.791848 12 H 2.788481 3.129887 2.620370 1.081826 2.135348 13 H 4.074018 4.109121 3.168370 1.079759 2.129178 14 H 3.404565 4.105574 3.700548 2.113930 1.093632 15 H 2.113930 3.700509 4.105041 3.404561 2.164245 16 H 3.866607 2.124484 1.081890 2.723570 2.879323 6 7 8 9 10 6 C 0.000000 7 H 4.002700 0.000000 8 H 3.510085 2.524453 0.000000 9 H 2.879449 3.099930 1.805257 0.000000 10 H 2.129179 4.703078 3.019035 2.967428 0.000000 11 H 2.135347 3.377109 2.416068 3.042476 1.804973 12 H 2.791852 2.415950 3.376774 3.847693 3.823315 13 H 3.477149 3.018848 4.703121 4.665913 5.151665 14 H 2.164246 4.247398 4.903730 4.059340 4.291304 15 H 1.093631 4.903250 4.247738 3.239299 2.483176 16 H 3.461067 1.805255 3.099929 2.515639 4.665232 11 12 13 14 15 11 H 0.000000 12 H 2.205084 0.000000 13 H 3.823327 1.804973 0.000000 14 H 3.852926 3.098714 2.483173 0.000000 15 H 3.098713 3.852928 4.291296 2.377697 0.000000 16 H 3.847661 3.042727 2.968172 3.239257 4.058381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364565 3.0234526 2.0478607 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2820199316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000179 0.000000 0.000013 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) = 0.779957292184E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004731670 -0.000991218 0.001773113 2 6 0.006181628 0.000027120 -0.002080276 3 6 0.006181284 -0.000007352 -0.002080377 4 6 -0.004732840 0.000975973 0.001772645 5 6 -0.001355782 0.000064748 0.000289133 6 6 -0.001356417 -0.000068965 0.000289695 7 1 0.000528787 0.000003885 -0.000179635 8 1 0.000528924 -0.000002168 -0.000179640 9 1 0.000413018 -0.000001330 -0.000122720 10 1 -0.000659794 -0.000069778 0.000236048 11 1 -0.000314648 -0.000149421 0.000122459 12 1 -0.000315036 0.000148382 0.000122453 13 1 -0.000659728 0.000067666 0.000235997 14 1 -0.000060271 -0.000037950 -0.000038099 15 1 -0.000060515 0.000037771 -0.000038005 16 1 0.000413061 0.000002636 -0.000122792 ------------------------------------------------------------------- Cartesian Forces: Max 0.006181628 RMS 0.001733335 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002507575 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.17975 # 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 -0.617925 -1.501405 0.617976 2 6 0 1.791915 -0.661655 -0.364980 3 6 0 1.789707 0.666989 -0.365371 4 6 0 -0.622589 1.499603 0.617958 5 6 0 -1.263024 0.731711 -0.269522 6 6 0 -1.260675 -0.735519 -0.269563 7 1 0 2.150805 1.265811 0.458926 8 1 0 2.154989 -1.258788 0.459673 9 1 0 1.436740 -1.256137 -1.196158 10 1 0 -0.602408 -2.579800 0.565283 11 1 0 -0.072614 -1.107573 1.465043 12 1 0 -0.075885 1.107475 1.464917 13 1 0 -0.610532 2.578044 0.565318 14 1 0 -1.821732 1.184808 -1.093526 15 1 0 -1.817802 -1.190356 -1.093679 16 1 0 1.432539 1.259799 -1.196887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734723 0.000000 3 C 3.386089 1.328646 0.000000 4 C 3.001011 3.386301 2.734841 0.000000 5 C 2.488094 3.359052 3.054921 1.336950 0.000000 6 C 1.336950 3.054974 3.358726 2.488095 1.467231 7 H 3.917734 2.126676 1.080946 2.787770 3.531307 8 H 2.788006 1.080945 2.126675 3.917744 4.022017 9 H 2.751888 1.081857 2.124431 3.889210 3.478350 10 H 1.079793 3.205846 4.138837 4.079792 3.478421 11 H 1.081661 2.650339 3.157170 2.795960 2.794415 12 H 2.795956 3.157059 2.650361 1.081661 2.135129 13 H 4.079796 4.139185 3.206159 1.079793 2.128768 14 H 3.405015 4.122942 3.720328 2.113342 1.093816 15 H 2.113343 3.720293 4.122413 3.405013 2.163643 16 H 3.888750 2.124431 1.081856 2.752221 2.899128 6 7 8 9 10 6 C 0.000000 7 H 4.021717 0.000000 8 H 3.531623 2.524602 0.000000 9 H 2.899253 3.099905 1.804900 0.000000 10 H 2.128769 4.730773 3.059325 3.002147 0.000000 11 H 2.135128 3.404234 2.448643 3.063040 1.804911 12 H 2.794419 2.448517 3.403897 3.867301 3.831783 13 H 3.478421 3.059126 4.730808 4.689889 5.157850 14 H 2.163644 4.265878 4.919136 4.072638 4.290766 15 H 1.093816 4.918656 4.266223 3.256820 2.481912 16 H 3.477733 1.804899 3.099904 2.515939 4.689219 11 12 13 14 15 11 H 0.000000 12 H 2.215050 0.000000 13 H 3.831793 1.804910 0.000000 14 H 3.854958 3.098321 2.481910 0.000000 15 H 3.098321 3.854960 4.290759 2.375167 0.000000 16 H 3.867274 3.063291 3.002878 3.256775 4.071686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0235217 2.9704503 2.0226165 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9582715180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.770830774833E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 -0.004032247 -0.000710395 0.001486463 2 6 0.005403917 0.000018255 -0.001769854 3 6 0.005403712 -0.000000997 -0.001770018 4 6 -0.004032870 0.000697414 0.001486115 5 6 -0.001328789 0.000046558 0.000270912 6 6 -0.001329351 -0.000050698 0.000271358 7 1 0.000477143 0.000002412 -0.000158013 8 1 0.000477236 -0.000000863 -0.000158005 9 1 0.000365085 -0.000000395 -0.000104858 10 1 -0.000535749 -0.000046924 0.000190303 11 1 -0.000291120 -0.000110034 0.000116428 12 1 -0.000291393 0.000109078 0.000116425 13 1 -0.000535654 0.000045213 0.000190257 14 1 -0.000057426 -0.000028109 -0.000031334 15 1 -0.000057619 0.000027939 -0.000031257 16 1 0.000365124 0.000001547 -0.000104923 ------------------------------------------------------------------- Cartesian Forces: Max 0.005403917 RMS 0.001499725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463128 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.44102 # 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 -0.632114 -1.503670 0.623267 2 6 0 1.811269 -0.661533 -0.371211 3 6 0 1.809061 0.666929 -0.371601 4 6 0 -0.636780 1.501822 0.623247 5 6 0 -1.268076 0.731819 -0.268589 6 6 0 -1.265729 -0.735642 -0.268629 7 1 0 2.171054 1.265879 0.452171 8 1 0 2.175243 -1.258791 0.452918 9 1 0 1.452048 -1.256243 -1.200447 10 1 0 -0.624198 -2.582297 0.573068 11 1 0 -0.085038 -1.111740 1.469899 12 1 0 -0.088319 1.111601 1.469773 13 1 0 -0.632319 2.580472 0.573101 14 1 0 -1.824402 1.183751 -1.095048 15 1 0 -1.820480 -1.189307 -1.095197 16 1 0 1.447849 1.259953 -1.201179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.769170 0.000000 3 C 3.414762 1.328463 0.000000 4 C 3.005495 3.414967 2.769280 0.000000 5 C 2.489430 3.381468 3.079545 1.336717 0.000000 6 C 1.336717 3.079600 3.381146 2.489431 1.467463 7 H 3.944291 2.126575 1.080917 2.822919 3.554200 8 H 2.823161 1.080917 2.126574 3.944295 4.042220 9 H 2.780447 1.081828 2.124389 3.911008 3.495686 10 H 1.079824 3.242299 4.167808 4.084447 3.479415 11 H 1.081521 2.681111 3.184713 2.802132 2.796538 12 H 2.802129 3.184598 2.681128 1.081521 2.134939 13 H 4.084450 4.168147 3.242599 1.079824 2.128415 14 H 3.405347 4.140908 3.740660 2.112854 1.093972 15 H 2.112855 3.740629 4.140383 3.405344 2.163135 16 H 3.910558 2.124390 1.081828 2.780775 2.919743 6 7 8 9 10 6 C 0.000000 7 H 4.041921 0.000000 8 H 3.554519 2.524674 0.000000 9 H 2.919867 3.099873 1.804614 0.000000 10 H 2.128415 4.757785 3.098866 3.035552 0.000000 11 H 2.134938 3.432025 2.482890 3.084520 1.804865 12 H 2.796541 2.482758 3.431685 3.887093 3.838767 13 H 3.479415 3.098658 4.757813 4.712795 5.162776 14 H 2.163135 4.285359 4.935521 4.086540 4.290247 15 H 1.093972 4.935041 4.285707 3.274904 2.480851 16 H 3.495076 1.804613 3.099872 2.516200 4.712136 11 12 13 14 15 11 H 0.000000 12 H 2.223343 0.000000 13 H 3.838774 1.804865 0.000000 14 H 3.856633 3.097982 2.480849 0.000000 15 H 3.097982 3.856634 4.290242 2.373061 0.000000 16 H 3.887072 3.084770 3.036271 3.274858 4.085594 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123991 2.9178432 1.9976350 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6388164685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.762958218273E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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=8.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003413110 -0.000481669 0.001237062 2 6 0.004704597 0.000011973 -0.001494618 3 6 0.004704485 0.000003037 -0.001494816 4 6 -0.003413283 0.000470688 0.001236796 5 6 -0.001287934 0.000033038 0.000248337 6 6 -0.001288418 -0.000037056 0.000248686 7 1 0.000427323 0.000001353 -0.000138141 8 1 0.000427381 0.000000033 -0.000138123 9 1 0.000320002 0.000000305 -0.000087975 10 1 -0.000429931 -0.000029834 0.000152994 11 1 -0.000264585 -0.000076276 0.000107099 12 1 -0.000264758 0.000075406 0.000107097 13 1 -0.000429821 0.000028464 0.000152955 14 1 -0.000055917 -0.000019782 -0.000024688 15 1 -0.000056067 0.000019618 -0.000024628 16 1 0.000320038 0.000000702 -0.000088035 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704597 RMS 0.001292742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400052 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.70228 # 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 -0.646044 -1.505405 0.628378 2 6 0 1.830838 -0.661425 -0.377309 3 6 0 1.828630 0.666883 -0.377701 4 6 0 -0.650709 1.503513 0.628358 5 6 0 -1.273732 0.731900 -0.267598 6 6 0 -1.271388 -0.735741 -0.267637 7 1 0 2.192085 1.265918 0.445341 8 1 0 2.196275 -1.258762 0.446089 9 1 0 1.467569 -1.256332 -1.204607 10 1 0 -0.644451 -2.584188 0.580359 11 1 0 -0.098056 -1.114997 1.474976 12 1 0 -0.101344 1.114815 1.474850 13 1 0 -0.652569 2.582297 0.580391 14 1 0 -1.827459 1.182920 -1.096464 15 1 0 -1.823544 -1.188484 -1.096610 16 1 0 1.463371 1.260091 -1.205343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.803329 0.000000 3 C 3.443115 1.328310 0.000000 4 C 3.008921 3.443312 2.803431 0.000000 5 C 2.490442 3.404665 3.104996 1.336518 0.000000 6 C 1.336518 3.105053 3.404347 2.490443 1.467643 7 H 3.970984 2.126477 1.080898 2.858570 3.578456 8 H 2.858818 1.080898 2.126476 3.970983 4.063623 9 H 2.808778 1.081805 2.124357 3.932379 3.513656 10 H 1.079852 3.277378 4.195649 4.087987 3.480153 11 H 1.081405 2.712438 3.212418 2.806917 2.798180 12 H 2.806914 3.212297 2.712451 1.081405 2.134770 13 H 4.087989 4.195978 3.277667 1.079852 2.128121 14 H 3.405571 4.159559 3.761635 2.112470 1.094098 15 H 2.112470 3.761608 4.159037 3.405569 2.162736 16 H 3.931938 2.124357 1.081805 2.809101 2.941103 6 7 8 9 10 6 C 0.000000 7 H 4.063326 0.000000 8 H 3.578777 2.524684 0.000000 9 H 2.941226 3.099839 1.804388 0.000000 10 H 2.128122 4.784087 3.137596 3.067562 0.000000 11 H 2.134770 3.460297 2.518578 3.106658 1.804829 12 H 2.798182 2.518440 3.459953 3.906830 3.844178 13 H 3.480153 3.137379 4.784107 4.734583 5.166491 14 H 2.162736 4.305901 4.952950 4.101079 4.289795 15 H 1.094098 4.952472 4.306252 3.293583 2.480015 16 H 3.513054 1.804387 3.099838 2.516426 4.733934 11 12 13 14 15 11 H 0.000000 12 H 2.229815 0.000000 13 H 3.844184 1.804829 0.000000 14 H 3.857922 3.097703 2.480013 0.000000 15 H 3.097703 3.857923 4.289791 2.371407 0.000000 16 H 3.906816 3.106907 3.068269 3.293535 4.100141 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030957 2.8657163 1.9729328 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3241796404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.756191111143E-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=1.32D-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=9.13D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002871214 -0.000303160 0.001021377 2 6 0.004079883 0.000007479 -0.001252764 3 6 0.004079837 0.000005527 -0.001252980 4 6 -0.002871041 0.000293924 0.001021171 5 6 -0.001233304 0.000022944 0.000223900 6 6 -0.001233715 -0.000026793 0.000224164 7 1 0.000380338 0.000000581 -0.000120259 8 1 0.000380372 0.000000652 -0.000120237 9 1 0.000278206 0.000000856 -0.000072307 10 1 -0.000342121 -0.000017419 0.000123012 11 1 -0.000236045 -0.000048909 0.000095328 12 1 -0.000236137 0.000048134 0.000095324 13 1 -0.000342006 0.000016330 0.000122982 14 1 -0.000055589 -0.000013061 -0.000018199 15 1 -0.000055702 0.000012898 -0.000018152 16 1 0.000278237 0.000000018 -0.000072361 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079883 RMS 0.001110702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334079 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.96355 # 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 -0.659681 -1.506630 0.633286 2 6 0 1.850606 -0.661328 -0.383251 3 6 0 1.848398 0.666849 -0.383644 4 6 0 -0.664345 1.504694 0.633265 5 6 0 -1.280005 0.731960 -0.266555 6 6 0 -1.277663 -0.735820 -0.266593 7 1 0 2.213875 1.265936 0.438450 8 1 0 2.218067 -1.258708 0.439199 9 1 0 1.483214 -1.256406 -1.208579 10 1 0 -0.663209 -2.585516 0.587209 11 1 0 -0.111471 -1.117332 1.480132 12 1 0 -0.114763 1.117107 1.480006 13 1 0 -0.671321 2.583565 0.587239 14 1 0 -1.831026 1.182315 -1.097708 15 1 0 -1.827116 -1.187890 -1.097852 16 1 0 1.479018 1.260215 -1.209318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.837151 0.000000 3 C 3.471113 1.328180 0.000000 4 C 3.011327 3.471302 2.837246 0.000000 5 C 2.491145 3.428643 3.131271 1.336350 0.000000 6 C 1.336350 3.131330 3.428329 2.491145 1.467782 7 H 3.997800 2.126383 1.080887 2.894669 3.604076 8 H 2.894922 1.080886 2.126382 3.997794 4.086240 9 H 2.836738 1.081786 2.124333 3.953236 3.532193 10 H 1.079875 3.311126 4.222393 4.090469 3.480660 11 H 1.081312 2.744064 3.240070 2.810316 2.799334 12 H 2.810314 3.239944 2.744071 1.081312 2.134620 13 H 4.090471 4.222712 3.311404 1.079875 2.127887 14 H 3.405703 4.178981 3.783352 2.112188 1.094193 15 H 2.112188 3.783327 4.178463 3.405702 2.162454 16 H 3.952803 2.124333 1.081786 2.837056 2.963117 6 7 8 9 10 6 C 0.000000 7 H 4.085945 0.000000 8 H 3.604398 2.524648 0.000000 9 H 2.963239 3.099803 1.804214 0.000000 10 H 2.127887 4.809721 3.175544 3.098147 0.000000 11 H 2.134620 3.488883 2.555441 3.129142 1.804796 12 H 2.799336 2.555297 3.488535 3.926268 3.848024 13 H 3.480661 3.175317 4.809734 4.755246 5.169087 14 H 2.162454 4.327585 4.971502 4.116289 4.289440 15 H 1.094192 4.971025 4.327938 3.312890 2.479409 16 H 3.531597 1.804213 3.099802 2.516625 4.754607 11 12 13 14 15 11 H 0.000000 12 H 2.234441 0.000000 13 H 3.848029 1.804796 0.000000 14 H 3.858822 3.097486 2.479408 0.000000 15 H 3.097486 3.858823 4.289436 2.370208 0.000000 16 H 3.926261 3.129390 3.098843 3.312841 4.115357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955664 2.8141710 1.9485170 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0147463764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.750391148379E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002402134 -0.000171424 0.000835624 2 6 0.003525481 0.000004181 -0.001042150 3 6 0.003525468 0.000007050 -0.001042368 4 6 -0.002401726 0.000163695 0.000835466 5 6 -0.001166459 0.000015397 0.000200038 6 6 -0.001166803 -0.000019039 0.000200235 7 1 0.000336907 -0.000000018 -0.000104520 8 1 0.000336925 0.000001109 -0.000104494 9 1 0.000239869 0.000001331 -0.000057923 10 1 -0.000270979 -0.000008745 0.000098956 11 1 -0.000206657 -0.000028141 0.000082122 12 1 -0.000206684 0.000027462 0.000082116 13 1 -0.000270867 0.000007884 0.000098932 14 1 -0.000056080 -0.000007937 -0.000012048 15 1 -0.000056159 0.000007772 -0.000012016 16 1 0.000239897 -0.000000578 -0.000057971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525481 RMS 0.000951629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002278779 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 5.22481 # 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 -0.673000 -1.507392 0.637960 2 6 0 1.870556 -0.661241 -0.389011 3 6 0 1.868348 0.666826 -0.389405 4 6 0 -0.677661 1.505412 0.637938 5 6 0 -1.286893 0.732003 -0.265458 6 6 0 -1.284553 -0.735885 -0.265494 7 1 0 2.236428 1.265938 0.431503 8 1 0 2.240621 -1.258637 0.432254 9 1 0 1.498877 -1.256469 -1.212291 10 1 0 -0.680575 -2.586349 0.593653 11 1 0 -0.125060 -1.118804 1.485214 12 1 0 -0.128352 1.118534 1.485088 13 1 0 -0.688681 2.584342 0.593682 14 1 0 -1.835233 1.181921 -1.098704 15 1 0 -1.831328 -1.187508 -1.098846 16 1 0 1.494683 1.260326 -1.213033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.870596 0.000000 3 C 3.498736 1.328069 0.000000 4 C 3.012808 3.498918 2.870684 0.000000 5 C 2.491569 3.453387 3.158348 1.336207 0.000000 6 C 1.336207 3.158408 3.453076 2.491570 1.467890 7 H 4.024767 2.126293 1.080883 2.931191 3.631065 8 H 2.931447 1.080882 2.126292 4.024754 4.110086 9 H 2.864166 1.081772 2.124315 3.973494 3.551201 10 H 1.079893 3.343642 4.248125 4.092002 3.480970 11 H 1.081239 2.775710 3.267469 2.812430 2.800035 12 H 2.812428 3.267336 2.775712 1.081239 2.134486 13 H 4.092003 4.248434 3.343909 1.079893 2.127708 14 H 3.405758 4.199260 3.805909 2.112000 1.094259 15 H 2.112000 3.805886 4.198745 3.405757 2.162283 16 H 3.973071 2.124315 1.081772 2.864480 2.985665 6 7 8 9 10 6 C 0.000000 7 H 4.109793 0.000000 8 H 3.631387 2.524578 0.000000 9 H 2.985786 3.099770 1.804083 0.000000 10 H 2.127708 4.834802 3.212827 3.127304 0.000000 11 H 2.134486 3.517659 2.593208 3.151612 1.804762 12 H 2.800037 2.593059 3.517305 3.945170 3.850424 13 H 3.480970 3.212593 4.834807 4.774807 5.170698 14 H 2.162283 4.350518 4.991267 4.132183 4.289192 15 H 1.094259 4.990791 4.350873 3.332850 2.479021 16 H 3.550612 1.804083 3.099769 2.516798 4.774178 11 12 13 14 15 11 H 0.000000 12 H 2.237341 0.000000 13 H 3.850428 1.804762 0.000000 14 H 3.859360 3.097328 2.479019 0.000000 15 H 3.097328 3.859361 4.289189 2.369432 0.000000 16 H 3.945170 3.151858 3.127989 3.332801 4.131256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897058 2.7633154 1.9243799 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7106932487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000125 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) = 0.745432214548E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-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 -0.002000122 -0.000081191 0.000676099 2 6 0.003036543 0.000001642 -0.000860307 3 6 0.003036552 0.000008028 -0.000860519 4 6 -0.001999572 0.000074752 0.000675970 5 6 -0.001090143 0.000009773 0.000178642 6 6 -0.001090418 -0.000013176 0.000178775 7 1 0.000297468 -0.000000544 -0.000091001 8 1 0.000297474 0.000001507 -0.000090975 9 1 0.000204989 0.000001795 -0.000044756 10 1 -0.000214412 -0.000003051 0.000079409 11 1 -0.000177576 -0.000013612 0.000068500 12 1 -0.000177558 0.000013029 0.000068490 13 1 -0.000214308 0.000002369 0.000079391 14 1 -0.000056939 -0.000004293 -0.000006470 15 1 -0.000056991 0.000004125 -0.000006449 16 1 0.000205014 -0.000001152 -0.000044800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036552 RMS 0.000813352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002246735 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.48608 # 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 -0.685980 -1.507766 0.642362 2 6 0 1.890669 -0.661162 -0.394563 3 6 0 1.888462 0.666811 -0.394959 4 6 0 -0.690637 1.505745 0.642339 5 6 0 -1.294386 0.732032 -0.264294 6 6 0 -1.292048 -0.735938 -0.264329 7 1 0 2.259777 1.265929 0.424488 8 1 0 2.263971 -1.258553 0.425241 9 1 0 1.514428 -1.256520 -1.215661 10 1 0 -0.696698 -2.586776 0.599695 11 1 0 -0.138593 -1.119540 1.490069 12 1 0 -0.141883 1.119225 1.489941 13 1 0 -0.704797 2.584718 0.599722 14 1 0 -1.840211 1.181707 -1.099375 15 1 0 -1.836309 -1.187308 -1.099516 16 1 0 1.510235 1.260425 -1.216407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.903632 0.000000 3 C 3.525985 1.327975 0.000000 4 C 3.013514 3.526159 2.903713 0.000000 5 C 2.491762 3.478871 3.186197 1.336086 0.000000 6 C 1.336086 3.186258 3.478564 2.491763 1.467972 7 H 4.051955 2.126209 1.080884 2.968150 3.659446 8 H 2.968411 1.080884 2.126208 4.051936 4.135190 9 H 2.890877 1.081763 2.124301 3.993067 3.570557 10 H 1.079907 3.375057 4.272963 4.092748 3.481120 11 H 1.081184 2.807107 3.294439 2.813453 2.800351 12 H 2.813452 3.294298 2.807102 1.081184 2.134367 13 H 4.092749 4.273263 3.375314 1.079907 2.127576 14 H 3.405754 4.220473 3.829403 2.111892 1.094300 15 H 2.111892 3.829381 4.219962 3.405753 2.162208 16 H 3.992652 2.124301 1.081763 2.891186 3.008591 6 7 8 9 10 6 C 0.000000 7 H 4.134900 0.000000 8 H 3.659769 2.524486 0.000000 9 H 3.008711 3.099739 1.803990 0.000000 10 H 2.127577 4.859504 3.249642 3.155024 0.000000 11 H 2.134367 3.546562 2.631634 3.173675 1.804724 12 H 2.800352 2.631479 3.546202 3.963308 3.851598 13 H 3.481120 3.249401 4.859502 4.793295 5.171500 14 H 2.162208 4.374832 5.012348 4.148744 4.289047 15 H 1.094300 5.011874 4.375187 3.353464 2.478819 16 H 3.569973 1.803989 3.099738 2.516949 4.792676 11 12 13 14 15 11 H 0.000000 12 H 2.238767 0.000000 13 H 3.851601 1.804725 0.000000 14 H 3.859593 3.097222 2.478817 0.000000 15 H 3.097222 3.859594 4.289045 2.369018 0.000000 16 H 3.963316 3.173917 3.155699 3.353414 4.147822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853529 2.7132551 1.9004981 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4119689971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.741201226244E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001658410 -0.000025479 0.000539487 2 6 0.002607832 -0.000000484 -0.000704517 3 6 0.002607849 0.000008784 -0.000704715 4 6 -0.001657802 0.000020140 0.000539379 5 6 -0.001007775 0.000005566 0.000160655 6 6 -0.001007989 -0.000008712 0.000160737 7 1 0.000262170 -0.000001095 -0.000079742 8 1 0.000262168 0.000001941 -0.000079715 9 1 0.000173448 0.000002322 -0.000032634 10 1 -0.000169983 0.000000304 0.000063196 11 1 -0.000149801 -0.000004480 0.000055318 12 1 -0.000149757 0.000003987 0.000055306 13 1 -0.000169888 -0.000000847 0.000063183 14 1 -0.000057751 -0.000001918 -0.000001638 15 1 -0.000057781 0.000001747 -0.000001628 16 1 0.000173471 -0.000001777 -0.000032673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607849 RMS 0.000693658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002259788 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.74734 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698605 -1.507848 0.646448 2 6 0 1.910928 -0.661089 -0.399879 3 6 0 1.908721 0.666803 -0.400276 4 6 0 -0.703257 1.505786 0.646424 5 6 0 -1.302470 0.732051 -0.263044 6 6 0 -1.300133 -0.735982 -0.263079 7 1 0 2.283999 1.265916 0.417376 8 1 0 2.288193 -1.258462 0.418131 9 1 0 1.529700 -1.256560 -1.218586 10 1 0 -0.711741 -2.586901 0.605299 11 1 0 -0.151845 -1.119715 1.494550 12 1 0 -0.155130 1.119356 1.494421 13 1 0 -0.719832 2.584794 0.605325 14 1 0 -1.846085 1.181629 -1.099646 15 1 0 -1.842185 -1.187248 -1.099786 16 1 0 1.525510 1.260514 -1.219335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.936233 0.000000 3 C 3.552870 1.327894 0.000000 4 C 3.013638 3.553036 2.936308 0.000000 5 C 2.491782 3.505066 3.214784 1.335984 0.000000 6 C 1.335984 3.214846 3.504764 2.491783 1.468035 7 H 4.079481 2.126132 1.080890 3.005611 3.689273 8 H 3.005875 1.080890 2.126131 4.079456 4.161610 9 H 2.916650 1.081758 2.124291 4.011848 3.590101 10 H 1.079917 3.405514 4.297044 4.092903 3.481153 11 H 1.081143 2.837997 3.320834 2.813651 2.800377 12 H 2.813650 3.320686 2.837985 1.081143 2.134262 13 H 4.092903 4.297335 3.405762 1.079917 2.127483 14 H 3.405707 4.242692 3.853924 2.111846 1.094322 15 H 2.111846 3.853903 4.242183 3.405707 2.162207 16 H 4.011442 2.124291 1.081758 2.916954 3.031705 6 7 8 9 10 6 C 0.000000 7 H 4.161323 0.000000 8 H 3.689595 2.524381 0.000000 9 H 3.031823 3.099713 1.803928 0.000000 10 H 2.127483 4.884052 3.286242 3.181261 0.000000 11 H 2.134262 3.575594 2.670526 3.194906 1.804684 12 H 2.800378 2.670366 3.575226 3.980457 3.851843 13 H 3.481153 3.285995 4.884042 4.810722 5.171701 14 H 2.162207 4.400688 5.034873 4.165915 4.288985 15 H 1.094322 5.034400 4.401042 3.374690 2.478759 16 H 3.589523 1.803928 3.099712 2.517078 4.810112 11 12 13 14 15 11 H 0.000000 12 H 2.239074 0.000000 13 H 3.851846 1.804685 0.000000 14 H 3.859597 3.097158 2.478758 0.000000 15 H 3.097158 3.859597 4.288983 2.368880 0.000000 16 H 3.980475 3.195144 3.181928 3.374641 4.164997 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823111 2.6640879 1.8768379 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1183539826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000218 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.737597918236E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-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=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-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 -0.001369710 0.000003838 0.000423014 2 6 0.002233829 -0.000002481 -0.000571926 3 6 0.002233846 0.000009587 -0.000572110 4 6 -0.001369103 -0.000008251 0.000422920 5 6 -0.000922925 0.000002417 0.000146066 6 6 -0.000923083 -0.000005297 0.000146105 7 1 0.000230953 -0.000001781 -0.000070780 8 1 0.000230945 0.000002524 -0.000070756 9 1 0.000145110 0.000003003 -0.000021289 10 1 -0.000135263 0.000001912 0.000049513 11 1 -0.000124084 0.000000431 0.000043177 12 1 -0.000124023 -0.000000840 0.000043160 13 1 -0.000135181 -0.000002344 0.000049506 14 1 -0.000058216 -0.000000540 0.000002360 15 1 -0.000058228 0.000000368 0.000002361 16 1 0.000145131 -0.000002545 -0.000021323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233846 RMS 0.000590411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002390803 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.00861 # 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 -0.710859 -1.507741 0.650169 2 6 0 1.931313 -0.661022 -0.404930 3 6 0 1.929106 0.666800 -0.405328 4 6 0 -0.715505 1.505640 0.650143 5 6 0 -1.311129 0.732062 -0.261684 6 6 0 -1.308793 -0.736020 -0.261719 7 1 0 2.309215 1.265901 0.410113 8 1 0 2.313409 -1.258365 0.410871 9 1 0 1.544488 -1.256591 -1.220936 10 1 0 -0.725860 -2.586829 0.610406 11 1 0 -0.164604 -1.119528 1.498521 12 1 0 -0.167881 1.119126 1.498390 13 1 0 -0.733943 2.584677 0.610431 14 1 0 -1.852973 1.181641 -1.099446 15 1 0 -1.849073 -1.187281 -1.099587 16 1 0 1.540299 1.260591 -1.221689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.968373 0.000000 3 C 3.579402 1.327824 0.000000 4 C 3.013385 3.579560 2.968441 0.000000 5 C 2.491690 3.531944 3.244074 1.335897 0.000000 6 C 1.335896 3.244136 3.531646 2.491691 1.468084 7 H 4.107501 2.126061 1.080901 3.043685 3.720643 8 H 3.043953 1.080901 2.126060 4.107468 4.189440 9 H 2.941206 1.081759 2.124284 4.029693 3.609633 10 H 1.079924 3.435143 4.320494 4.092676 3.481109 11 H 1.081114 2.868139 3.346525 2.813315 2.800219 12 H 2.813314 3.346367 2.868118 1.081114 2.134173 13 H 4.092676 4.320776 3.435382 1.079924 2.127418 14 H 3.405636 4.265980 3.879560 2.111841 1.094332 15 H 2.111841 3.879538 4.265472 3.405636 2.162254 16 H 4.029296 2.124284 1.081759 2.941505 3.054765 6 7 8 9 10 6 C 0.000000 7 H 4.189156 0.000000 8 H 3.720964 2.524270 0.000000 9 H 3.054882 3.099693 1.803895 0.000000 10 H 2.127418 4.908699 3.322919 3.205904 0.000000 11 H 2.134173 3.604814 2.709762 3.214845 1.804642 12 H 2.800220 2.709594 3.604437 3.996370 3.851489 13 H 3.481110 3.322666 4.908681 4.827058 5.171512 14 H 2.162254 4.428281 5.058995 4.183596 4.288980 15 H 1.094332 5.058523 4.428634 3.396437 2.478794 16 H 3.609061 1.803895 3.099692 2.517186 4.826457 11 12 13 14 15 11 H 0.000000 12 H 2.238656 0.000000 13 H 3.851491 1.804642 0.000000 14 H 3.859456 3.097127 2.478793 0.000000 15 H 3.097127 3.859456 4.288979 2.368925 0.000000 16 H 3.996398 3.215077 3.206562 3.396391 4.182681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803804 2.6159027 1.8533651 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8295953135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.734533871204E-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=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.71D-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 -0.001126776 0.000015138 0.000324417 2 6 0.001909029 -0.000004639 -0.000459689 3 6 0.001909042 0.000010709 -0.000459856 4 6 -0.001126209 -0.000018771 0.000324332 5 6 -0.000838837 0.000000075 0.000134141 6 6 -0.000838942 -0.000002692 0.000134142 7 1 0.000203553 -0.000002748 -0.000064218 8 1 0.000203541 0.000003400 -0.000064195 9 1 0.000119852 0.000003966 -0.000010346 10 1 -0.000108079 0.000002333 0.000037915 11 1 -0.000100883 0.000002414 0.000032378 12 1 -0.000100814 -0.000002748 0.000032358 13 1 -0.000108011 -0.000002679 0.000037912 14 1 -0.000058171 0.000000132 0.000005546 15 1 -0.000058167 -0.000000304 0.000005538 16 1 0.000119873 -0.000003585 -0.000010375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909042 RMS 0.000501660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002822369 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.26987 # 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 -0.722717 -1.507540 0.653471 2 6 0 1.951801 -0.660960 -0.409681 3 6 0 1.949595 0.666803 -0.410081 4 6 0 -0.727357 1.505400 0.653445 5 6 0 -1.320353 0.732067 -0.260191 6 6 0 -1.318018 -0.736053 -0.260227 7 1 0 2.335604 1.265888 0.402615 8 1 0 2.339798 -1.258267 0.403377 9 1 0 1.558523 -1.256613 -1.222545 10 1 0 -0.739179 -2.586657 0.614942 11 1 0 -0.176666 -1.119160 1.501853 12 1 0 -0.179934 1.118719 1.501718 13 1 0 -0.747254 2.584462 0.614967 14 1 0 -1.860986 1.181699 -1.098710 15 1 0 -1.857085 -1.187362 -1.098853 16 1 0 1.554336 1.260656 -1.223302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.000006 0.000000 3 C 3.605574 1.327764 0.000000 4 C 3.012943 3.605723 3.000067 0.000000 5 C 2.491543 3.559475 3.274032 1.335822 0.000000 6 C 1.335822 3.274095 3.559179 2.491543 1.468121 7 H 4.136200 2.125998 1.080917 3.082533 3.753705 8 H 3.082804 1.080916 2.125998 4.136161 4.218821 9 H 2.964196 1.081766 2.124279 4.046394 3.628898 10 H 1.079931 3.464035 4.343407 4.092256 3.481027 11 H 1.081093 2.897289 3.371371 2.812716 2.799975 12 H 2.812716 3.371201 2.897257 1.081093 2.134100 13 H 4.092256 4.343681 3.464266 1.079931 2.127372 14 H 3.405555 4.290397 3.906387 2.111858 1.094334 15 H 2.111858 3.906363 4.289889 3.405555 2.162323 16 H 4.046005 2.124280 1.081766 2.964490 3.077471 6 7 8 9 10 6 C 0.000000 7 H 4.218540 0.000000 8 H 3.754024 2.524158 0.000000 9 H 3.077585 3.099679 1.803888 0.000000 10 H 2.127372 4.933708 3.359982 3.228748 0.000000 11 H 2.134100 3.634319 2.749289 3.232974 1.804600 12 H 2.799976 2.749112 3.633932 4.010741 3.850836 13 H 3.481027 3.359724 4.933683 4.842202 5.171125 14 H 2.162323 4.457851 5.084908 4.201637 4.289005 15 H 1.094334 5.084435 4.458200 3.418549 2.478877 16 H 3.628330 1.803888 3.099678 2.517273 4.841609 11 12 13 14 15 11 H 0.000000 12 H 2.237881 0.000000 13 H 3.850838 1.804600 0.000000 14 H 3.859251 3.097116 2.478877 0.000000 15 H 3.097116 3.859251 4.289005 2.369065 0.000000 16 H 4.010781 3.233198 3.229398 3.418506 4.200723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793957 2.5687842 1.8300583 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5455902218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.731931180953E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922870 0.000016003 0.000241723 2 6 0.001628149 -0.000007315 -0.000365090 3 6 0.001628149 0.000012488 -0.000365239 4 6 -0.000922361 -0.000018982 0.000241641 5 6 -0.000758132 -0.000001604 0.000123891 6 6 -0.000758186 -0.000000759 0.000123857 7 1 0.000179545 -0.000004207 -0.000060286 8 1 0.000179526 0.000004777 -0.000060266 9 1 0.000097621 0.000005408 0.000000721 10 1 -0.000086638 0.000002080 0.000028190 11 1 -0.000080414 0.000002669 0.000022977 12 1 -0.000080342 -0.000002937 0.000022951 13 1 -0.000086583 -0.000002358 0.000028189 14 1 -0.000057564 0.000000362 0.000008032 15 1 -0.000057546 -0.000000533 0.000008015 16 1 0.000097644 -0.000005094 0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628149 RMS 0.000425663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003963561 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.53113 # 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 -0.734145 -1.507314 0.656302 2 6 0 1.972360 -0.660901 -0.414092 3 6 0 1.970154 0.666810 -0.414494 4 6 0 -0.738778 1.505138 0.656275 5 6 0 -1.330137 0.732066 -0.258549 6 6 0 -1.327803 -0.736082 -0.258585 7 1 0 2.363401 1.265879 0.394763 8 1 0 2.367595 -1.258169 0.395528 9 1 0 1.571469 -1.256625 -1.223197 10 1 0 -0.751782 -2.586457 0.618842 11 1 0 -0.187831 -1.118754 1.504414 12 1 0 -0.191088 1.118275 1.504275 13 1 0 -0.759850 2.584221 0.618867 14 1 0 -1.870236 1.181769 -1.097374 15 1 0 -1.866331 -1.187459 -1.097521 16 1 0 1.567283 1.260708 -1.223957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.031060 0.000000 3 C 3.631343 1.327712 0.000000 4 C 3.012456 3.631484 3.031114 0.000000 5 C 2.491382 3.587623 3.304618 1.335758 0.000000 6 C 1.335758 3.304680 3.587330 2.491383 1.468150 7 H 4.165789 2.125945 1.080937 3.122363 3.788667 8 H 3.122637 1.080937 2.125944 4.165742 4.249950 9 H 2.985166 1.081782 2.124277 4.061648 3.647568 10 H 1.079937 3.492230 4.365830 4.091787 3.480935 11 H 1.081079 2.925188 3.395195 2.812061 2.799721 12 H 2.812061 3.395012 2.925143 1.081079 2.134043 13 H 4.091787 4.366096 3.492453 1.079937 2.127338 14 H 3.405475 4.316000 3.934477 2.111883 1.094334 15 H 2.111883 3.934449 4.315490 3.405474 2.162396 16 H 4.061268 2.124277 1.081782 2.985454 3.099438 6 7 8 9 10 6 C 0.000000 7 H 4.249671 0.000000 8 H 3.788984 2.524052 0.000000 9 H 3.099551 3.099674 1.803909 0.000000 10 H 2.127338 4.959342 3.397754 3.249470 0.000000 11 H 2.134043 3.664231 2.789134 3.248693 1.804559 12 H 2.799721 2.788946 3.663831 4.023165 3.850118 13 H 3.480935 3.397491 4.959310 4.855960 5.170685 14 H 2.162396 4.489681 5.112853 4.219826 4.289041 15 H 1.094334 5.112379 4.490024 3.440791 2.478975 16 H 3.647004 1.803909 3.099674 2.517337 4.855374 11 12 13 14 15 11 H 0.000000 12 H 2.237031 0.000000 13 H 3.850120 1.804560 0.000000 14 H 3.859041 3.097120 2.478974 0.000000 15 H 3.097120 3.859041 4.289040 2.369232 0.000000 16 H 4.023217 3.248909 3.250113 3.440754 4.218912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792590 2.5228215 1.8069202 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2665694816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.729721090928E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-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 -0.000752072 0.000012345 0.000173014 2 6 0.001386285 -0.000011011 -0.000285613 3 6 0.001386273 0.000015414 -0.000285747 4 6 -0.000751619 -0.000014776 0.000172929 5 6 -0.000682654 -0.000002651 0.000114517 6 6 -0.000682658 0.000000527 0.000114449 7 1 0.000158322 -0.000006483 -0.000059453 8 1 0.000158296 0.000006979 -0.000059435 9 1 0.000078504 0.000007638 0.000012662 10 1 -0.000069546 0.000001564 0.000020205 11 1 -0.000062718 0.000002125 0.000014838 12 1 -0.000062645 -0.000002334 0.000014805 13 1 -0.000069504 -0.000001789 0.000020208 14 1 -0.000056413 0.000000351 0.000010002 15 1 -0.000056383 -0.000000519 0.000009976 16 1 0.000078532 -0.000007379 0.000012641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386285 RMS 0.000360888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006534377 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 6.79237 # 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 -0.745089 -1.507109 0.658606 2 6 0 1.992940 -0.660846 -0.418113 3 6 0 1.990734 0.666820 -0.418517 4 6 0 -0.749715 1.504897 0.658577 5 6 0 -1.340479 0.732061 -0.256751 6 6 0 -1.338144 -0.736109 -0.256788 7 1 0 2.392905 1.265878 0.386387 8 1 0 2.397098 -1.258074 0.387155 9 1 0 1.582893 -1.256627 -1.222610 10 1 0 -0.763704 -2.586274 0.622053 11 1 0 -0.197896 -1.118392 1.506069 12 1 0 -0.201138 1.117879 1.505923 13 1 0 -0.771765 2.583999 0.622079 14 1 0 -1.880829 1.181830 -1.095380 15 1 0 -1.876917 -1.187552 -1.095533 16 1 0 1.578708 1.260746 -1.223374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.061419 0.000000 3 C 3.656623 1.327668 0.000000 4 C 3.012010 3.656755 3.061465 0.000000 5 C 2.491235 3.616338 3.335776 1.335703 0.000000 6 C 1.335703 3.335837 3.616047 2.491235 1.468172 7 H 4.196495 2.125902 1.080964 3.163429 3.825800 8 H 3.163707 1.080964 2.125901 4.196440 4.283075 9 H 3.003533 1.081808 2.124276 4.075038 3.665224 10 H 1.079944 3.519702 4.387748 4.091358 3.480849 11 H 1.081071 2.951540 3.417765 2.811476 2.799501 12 H 2.811475 3.417566 2.951479 1.081071 2.134003 13 H 4.091358 4.388007 3.519918 1.079944 2.127311 14 H 3.405402 4.342836 3.963885 2.111908 1.094335 15 H 2.111908 3.963850 4.342323 3.405402 2.162460 16 H 4.074666 2.124276 1.081808 3.003815 3.120180 6 7 8 9 10 6 C 0.000000 7 H 4.282798 0.000000 8 H 3.826113 2.523955 0.000000 9 H 3.120289 3.099681 1.803961 0.000000 10 H 2.127311 4.985859 3.436563 3.267607 0.000000 11 H 2.134004 3.694684 2.829395 3.261289 1.804522 12 H 2.799501 2.829192 3.694269 4.033105 3.849475 13 H 3.480849 3.436296 4.985820 4.868028 5.170279 14 H 2.162460 4.524102 5.143122 4.237880 4.289073 15 H 1.094335 5.142644 4.524438 3.462832 2.479066 16 H 3.664662 1.803961 3.099681 2.517377 4.867449 11 12 13 14 15 11 H 0.000000 12 H 2.236274 0.000000 13 H 3.849476 1.804523 0.000000 14 H 3.858863 3.097132 2.479065 0.000000 15 H 3.097132 3.858862 4.289072 2.369384 0.000000 16 H 4.033173 3.261492 3.268244 3.462804 4.236962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799567 2.4781214 1.7839860 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9932424386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000340 0.000001 -0.000033 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.727842718826E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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=9.64D-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 -0.000609388 0.000008016 0.000116275 2 6 0.001179016 -0.000016497 -0.000218993 3 6 0.001178981 0.000020239 -0.000219114 4 6 -0.000608986 -0.000009991 0.000116184 5 6 -0.000613501 -0.000003019 0.000105669 6 6 -0.000613453 0.000001114 0.000105568 7 1 0.000139045 -0.000010082 -0.000062554 8 1 0.000139008 0.000010509 -0.000062540 9 1 0.000062821 0.000011151 0.000026584 10 1 -0.000055781 0.000001060 0.000013804 11 1 -0.000047732 0.000001359 0.000007714 12 1 -0.000047657 -0.000001519 0.000007672 13 1 -0.000055751 -0.000001242 0.000013811 14 1 -0.000054761 0.000000211 0.000011695 15 1 -0.000054720 -0.000000375 0.000011658 16 1 0.000062859 -0.000010933 0.000026567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179016 RMS 0.000306014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011401333 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.05360 # 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 -0.755476 -1.506942 0.660323 2 6 0 2.013465 -0.660794 -0.421683 3 6 0 2.011260 0.666833 -0.422089 4 6 0 -0.760095 1.504696 0.660292 5 6 0 -1.351372 0.732052 -0.254798 6 6 0 -1.349036 -0.736135 -0.254838 7 1 0 2.424473 1.265886 0.377255 8 1 0 2.428665 -1.257981 0.378027 9 1 0 1.592260 -1.256618 -1.220418 10 1 0 -0.774932 -2.586125 0.624537 11 1 0 -0.206648 -1.118108 1.506672 12 1 0 -0.209873 1.117565 1.506516 13 1 0 -0.782988 2.583814 0.624565 14 1 0 -1.892865 1.181872 -1.092667 15 1 0 -1.888942 -1.187630 -1.092829 16 1 0 1.588077 1.260767 -1.221186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.090912 0.000000 3 C 3.681269 1.327629 0.000000 4 C 3.011642 3.681393 3.090950 0.000000 5 C 2.491111 3.645545 3.367422 1.335656 0.000000 6 C 1.335656 3.367480 3.645254 2.491111 1.468189 7 H 4.228567 2.125871 1.081000 3.206027 3.865420 8 H 3.206310 1.081000 2.125870 4.228504 4.318493 9 H 3.018561 1.081849 2.124277 4.086012 3.681331 10 H 1.079951 3.546355 4.409085 4.091004 3.480778 11 H 1.081069 2.976003 3.438787 2.811008 2.799333 12 H 2.811008 3.438567 2.975922 1.081069 2.133980 13 H 4.091004 4.409338 3.546565 1.079951 2.127289 14 H 3.405341 4.370933 3.994638 2.111930 1.094338 15 H 2.111930 3.994593 4.370412 3.405341 2.162512 16 H 4.085649 2.124278 1.081849 3.018836 3.139077 6 7 8 9 10 6 C 0.000000 7 H 4.318217 0.000000 8 H 3.865729 2.523871 0.000000 9 H 3.139182 3.099704 1.804051 0.000000 10 H 2.127289 5.013515 3.476746 3.282536 0.000000 11 H 2.133980 3.725830 2.870240 3.269904 1.804489 12 H 2.799333 2.870018 3.725398 4.039876 3.848961 13 H 3.480778 3.476478 5.013470 4.877979 5.169945 14 H 2.162512 4.561484 5.176045 4.255426 4.289098 15 H 1.094338 5.175561 4.561808 3.484222 2.479144 16 H 3.680770 1.804051 3.099704 2.517388 4.877405 11 12 13 14 15 11 H 0.000000 12 H 2.235676 0.000000 13 H 3.848962 1.804490 0.000000 14 H 3.858730 3.097152 2.479143 0.000000 15 H 3.097152 3.858730 4.289098 2.369505 0.000000 16 H 4.039962 3.270090 3.283169 3.484207 4.254501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815574 2.4348251 1.7613280 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7268975344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000363 0.000001 -0.000039 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.726241851324E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-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 -0.000490746 0.000005009 0.000069402 2 6 0.001002429 -0.000024938 -0.000163230 3 6 0.001002364 0.000028118 -0.000163340 4 6 -0.000490375 -0.000006609 0.000069297 5 6 -0.000551156 -0.000002576 0.000097477 6 6 -0.000551049 0.000000874 0.000097336 7 1 0.000120517 -0.000015789 -0.000070954 8 1 0.000120462 0.000016145 -0.000070945 9 1 0.000051276 0.000016710 0.000044095 10 1 -0.000044614 0.000000707 0.000008766 11 1 -0.000035346 0.000000626 0.000001290 12 1 -0.000035268 -0.000000744 0.000001232 13 1 -0.000044596 -0.000000854 0.000008776 14 1 -0.000052642 -0.000000024 0.000013385 15 1 -0.000052588 -0.000000136 0.000013331 16 1 0.000051332 -0.000016519 0.000044083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002429 RMS 0.000259951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 37 Maximum DWI gradient std dev = 0.020387230 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.31481 # 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 -0.765210 -1.506813 0.661390 2 6 0 2.033823 -0.660745 -0.424729 3 6 0 2.031619 0.666849 -0.425137 4 6 0 -0.769821 1.504536 0.661356 5 6 0 -1.362796 0.732041 -0.252703 6 6 0 -1.360456 -0.736159 -0.252746 7 1 0 2.458493 1.265906 0.367061 8 1 0 2.462684 -1.257894 0.367837 9 1 0 1.598929 -1.256597 -1.216157 10 1 0 -0.785414 -2.586013 0.626263 11 1 0 -0.213868 -1.117900 1.506072 12 1 0 -0.217068 1.117332 1.505903 13 1 0 -0.793467 2.583667 0.626294 14 1 0 -1.906421 1.181895 -1.089179 15 1 0 -1.902480 -1.187694 -1.089356 16 1 0 1.594747 1.260767 -1.216930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.119307 0.000000 3 C 3.705078 1.327596 0.000000 4 C 3.011353 3.705192 3.119336 0.000000 5 C 2.491012 3.675115 3.399417 1.335616 0.000000 6 C 1.335616 3.399471 3.674823 2.491013 1.468202 7 H 4.262260 2.125855 1.081050 3.250471 3.907860 8 H 3.250759 1.081050 2.125855 4.262189 4.356513 9 H 3.029348 1.081911 2.124283 4.093885 3.695233 10 H 1.079960 3.572021 4.429698 4.090729 3.480723 11 H 1.081074 2.998183 3.457906 2.810658 2.799216 12 H 2.810658 3.457660 2.998074 1.081074 2.133971 13 H 4.090729 4.429947 3.572227 1.079960 2.127273 14 H 3.405291 4.400266 4.026709 2.111949 1.094344 15 H 2.111949 4.026647 4.399733 3.405291 2.162551 16 H 4.093530 2.124283 1.081911 3.029615 3.155368 6 7 8 9 10 6 C 0.000000 7 H 4.356236 0.000000 8 H 3.908162 2.523803 0.000000 9 H 3.155468 3.099750 1.804193 0.000000 10 H 2.127273 5.042558 3.518639 3.293471 0.000000 11 H 2.133972 3.757844 2.911891 3.273531 1.804462 12 H 2.799216 2.911642 3.757387 4.042647 3.848577 13 H 3.480723 3.518371 5.042510 4.885265 5.169686 14 H 2.162551 4.602191 5.211961 4.271984 4.289117 15 H 1.094344 5.211467 4.602498 3.504382 2.479209 16 H 3.694671 1.804192 3.099750 2.517367 4.884694 11 12 13 14 15 11 H 0.000000 12 H 2.235234 0.000000 13 H 3.848577 1.804463 0.000000 14 H 3.858643 3.097181 2.479209 0.000000 15 H 3.097181 3.858642 4.289117 2.369592 0.000000 16 H 4.042757 3.273693 3.294101 3.504386 4.271046 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9841929 2.3931298 1.7390596 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4694741436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000384 0.000001 -0.000044 Rot= 1.000000 0.000000 -0.000112 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) = 0.724869762222E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392845 0.000004055 0.000030325 2 6 0.000853137 -0.000038029 -0.000116597 3 6 0.000853025 0.000040734 -0.000116699 4 6 -0.000392493 -0.000005353 0.000030200 5 6 -0.000495684 -0.000001176 0.000090371 6 6 -0.000495517 -0.000000339 0.000090184 7 1 0.000101014 -0.000024742 -0.000086654 8 1 0.000100931 0.000025020 -0.000086650 9 1 0.000045148 0.000025441 0.000067409 10 1 -0.000035544 0.000000543 0.000004834 11 1 -0.000025433 -0.000000035 -0.000004773 12 1 -0.000025357 -0.000000046 -0.000004853 13 1 -0.000035533 -0.000000663 0.000004848 14 1 -0.000050070 -0.000000378 0.000015364 15 1 -0.000050011 0.000000220 0.000015287 16 1 0.000045232 -0.000025253 0.000067403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853137 RMS 0.000221928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036490307 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.57598 # 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 -0.774177 -1.506717 0.661742 2 6 0 2.053854 -0.660699 -0.427171 3 6 0 2.051650 0.666866 -0.427582 4 6 0 -0.778779 1.504410 0.661705 5 6 0 -1.374699 0.732027 -0.250484 6 6 0 -1.372354 -0.736182 -0.250532 7 1 0 2.495326 1.265939 0.355415 8 1 0 2.499516 -1.257811 0.356195 9 1 0 1.602195 -1.256561 -1.209270 10 1 0 -0.795064 -2.585931 0.627200 11 1 0 -0.219341 -1.117752 1.504126 12 1 0 -0.222512 1.117164 1.503937 13 1 0 -0.803116 2.583554 0.627235 14 1 0 -1.921522 1.181902 -1.084873 15 1 0 -1.917556 -1.187746 -1.085070 16 1 0 1.598014 1.260743 -1.210047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.146306 0.000000 3 C 3.727786 1.327568 0.000000 4 C 3.011130 3.727890 3.146324 0.000000 5 C 2.490935 3.704846 3.431542 1.335584 0.000000 6 C 1.335584 3.431589 3.704551 2.490936 1.468211 7 H 4.297802 2.125859 1.081120 3.297036 3.953387 8 H 3.297329 1.081120 2.125858 4.297723 4.397392 9 H 3.034866 1.082001 2.124293 4.097872 3.706165 10 H 1.079968 3.596464 4.449386 4.090518 3.480683 11 H 1.081086 3.017652 3.474731 2.810405 2.799141 12 H 2.810405 3.474452 3.017506 1.081087 2.133978 13 H 4.090518 4.449632 3.596668 1.079969 2.127263 14 H 3.405252 4.430730 4.059975 2.111968 1.094353 15 H 2.111968 4.059890 4.430178 3.405252 2.162581 16 H 4.097526 2.124294 1.082001 3.035124 3.168174 6 7 8 9 10 6 C 0.000000 7 H 4.397114 0.000000 8 H 3.953681 2.523754 0.000000 9 H 3.168268 3.099828 1.804402 0.000000 10 H 2.127263 5.073207 3.562528 3.299500 0.000000 11 H 2.133978 3.790901 2.954580 3.271052 1.804440 12 H 2.799141 2.954298 3.790416 4.040498 3.848297 13 H 3.480683 3.562262 5.073157 4.889249 5.169490 14 H 2.162581 4.646508 5.251139 4.286976 4.289134 15 H 1.094353 5.250628 4.646792 3.522614 2.479269 16 H 3.705599 1.804402 3.099828 2.517308 4.888681 11 12 13 14 15 11 H 0.000000 12 H 2.234918 0.000000 13 H 3.848297 1.804441 0.000000 14 H 3.858594 3.097219 2.479269 0.000000 15 H 3.097219 3.858593 4.289134 2.369652 0.000000 16 H 4.040637 3.271183 3.300130 3.522644 4.286018 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880304 2.3533034 1.7173387 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2235959023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000401 0.000001 -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) = 0.723682122463E-01 A.U. after 10 cycles NFock= 9 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=1.32D-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=9.50D-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 -0.000313038 0.000005251 -0.000002792 2 6 0.000728235 -0.000057929 -0.000077647 3 6 0.000728058 0.000060237 -0.000077748 4 6 -0.000312689 -0.000006310 -0.000002948 5 6 -0.000446925 0.000001358 0.000084869 6 6 -0.000446693 -0.000002699 0.000084627 7 1 0.000078152 -0.000038402 -0.000112116 8 1 0.000078026 0.000038585 -0.000112121 9 1 0.000046428 0.000038783 0.000099169 10 1 -0.000028201 0.000000561 0.000001762 11 1 -0.000017878 -0.000000687 -0.000010783 12 1 -0.000017805 0.000000638 -0.000010896 13 1 -0.000028197 -0.000000660 0.000001782 14 1 -0.000047046 -0.000000890 0.000017890 15 1 -0.000046981 0.000000733 0.000017780 16 1 0.000046554 -0.000038568 0.000099172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728235 RMS 0.000191690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064110599 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 7.83712 # 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 -0.782256 -1.506644 0.661329 2 6 0 2.073346 -0.660656 -0.428934 3 6 0 2.071143 0.666885 -0.429346 4 6 0 -0.786847 1.504311 0.661288 5 6 0 -1.386983 0.732012 -0.248168 6 6 0 -1.384629 -0.736204 -0.248223 7 1 0 2.535191 1.265987 0.341862 8 1 0 2.539381 -1.257734 0.342645 9 1 0 1.601394 -1.256510 -1.199142 10 1 0 -0.803784 -2.585872 0.627325 11 1 0 -0.222898 -1.117646 1.500727 12 1 0 -0.226029 1.117044 1.500513 13 1 0 -0.811838 2.583466 0.627366 14 1 0 -1.938104 1.181896 -1.079734 15 1 0 -1.934102 -1.187790 -1.079958 16 1 0 1.597214 1.260691 -1.199922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.171566 0.000000 3 C 3.749091 1.327543 0.000000 4 C 3.010958 3.749183 3.171572 0.000000 5 C 2.490876 3.734445 3.463481 1.335559 0.000000 6 C 1.335559 3.463518 3.734144 2.490876 1.468218 7 H 4.335319 2.125884 1.081215 3.345859 4.002088 8 H 3.346159 1.081215 2.125883 4.335230 4.441225 9 H 3.034091 1.082128 2.124311 4.097197 3.713350 10 H 1.079978 3.619395 4.467907 4.090359 3.480655 11 H 1.081106 3.034002 3.488891 2.810223 2.799100 12 H 2.810223 3.488568 3.033809 1.081107 2.133998 13 H 4.090358 4.468153 3.619600 1.079978 2.127260 14 H 3.405222 4.462093 4.094179 2.111989 1.094364 15 H 2.111989 4.094062 4.461513 3.405222 2.162604 16 H 4.096862 2.124311 1.082128 3.034337 3.176597 6 7 8 9 10 6 C 0.000000 7 H 4.440942 0.000000 8 H 4.002371 2.523725 0.000000 9 H 3.176681 3.099945 1.804696 0.000000 10 H 2.127260 5.105591 3.608566 3.299708 0.000000 11 H 2.133998 3.825144 2.998493 3.261383 1.804425 12 H 2.799100 2.998164 3.824620 4.032538 3.848096 13 H 3.480655 3.608305 5.105542 4.889298 5.169344 14 H 2.162604 4.694505 5.293660 4.299783 4.289150 15 H 1.094364 5.293125 4.694757 3.538172 2.479328 16 H 3.712777 1.804696 3.099945 2.517204 4.888729 11 12 13 14 15 11 H 0.000000 12 H 2.234691 0.000000 13 H 3.848096 1.804426 0.000000 14 H 3.858576 3.097270 2.479328 0.000000 15 H 3.097269 3.858575 4.289150 2.369690 0.000000 16 H 4.032716 3.261472 3.300341 3.538239 4.298796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932357 2.3156776 1.6963642 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9924544195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000414 0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000192 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) = 0.722638246667E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249134 0.000008388 -0.000031342 2 6 0.000625218 -0.000086722 -0.000045232 3 6 0.000624944 0.000088703 -0.000045337 4 6 -0.000248770 -0.000009273 -0.000031543 5 6 -0.000404621 0.000005053 0.000081316 6 6 -0.000404313 -0.000006225 0.000081000 7 1 0.000049066 -0.000058177 -0.000149404 8 1 0.000048876 0.000058235 -0.000149421 9 1 0.000057634 0.000058135 0.000141580 10 1 -0.000022311 0.000000731 -0.000000653 11 1 -0.000012523 -0.000001390 -0.000016905 12 1 -0.000012459 0.000001370 -0.000017071 13 1 -0.000022313 -0.000000814 -0.000000627 14 1 -0.000043591 -0.000001588 0.000021103 15 1 -0.000043529 0.000001428 0.000020940 16 1 0.000057824 -0.000057855 0.000141596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625218 RMS 0.000169788 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 = 0.000000139 at pt 63 Maximum DWI gradient std dev = 0.105672781 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.09821 # 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 -0.789348 -1.506589 0.660131 2 6 0 2.092062 -0.660616 -0.429969 3 6 0 2.089859 0.666905 -0.430383 4 6 0 -0.793927 1.504233 0.660084 5 6 0 -1.399494 0.731996 -0.245788 6 6 0 -1.397129 -0.736227 -0.245853 7 1 0 2.578023 1.266049 0.325933 8 1 0 2.582212 -1.257664 0.326720 9 1 0 1.596098 -1.256440 -1.185202 10 1 0 -0.811491 -2.585831 0.626640 11 1 0 -0.224470 -1.117569 1.495851 12 1 0 -0.227548 1.116959 1.495600 13 1 0 -0.819550 2.583400 0.626690 14 1 0 -1.955978 1.181881 -1.073793 15 1 0 -1.951924 -1.187829 -1.074056 16 1 0 1.591920 1.260608 -1.185985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.194763 0.000000 3 C 3.768703 1.327522 0.000000 4 C 3.010826 3.768782 3.194754 0.000000 5 C 2.490830 3.763542 3.494838 1.335540 0.000000 6 C 1.335540 3.494863 3.763232 2.490830 1.468224 7 H 4.374745 2.125931 1.081338 3.396827 4.053729 8 H 3.397137 1.081338 2.125931 4.374645 4.487816 9 H 3.026249 1.082295 2.124336 4.091285 3.716174 10 H 1.079988 3.640535 4.485021 4.090238 3.480639 11 H 1.081134 3.046951 3.500120 2.810095 2.799085 12 H 2.810095 3.499740 3.046692 1.081135 2.134031 13 H 4.090238 4.485270 3.640744 1.079988 2.127264 14 H 3.405201 4.493988 4.128918 2.112014 1.094378 15 H 2.112013 4.128756 4.493368 3.405201 2.162621 16 H 4.090961 2.124336 1.082295 3.026481 3.179931 6 7 8 9 10 6 C 0.000000 7 H 4.487525 0.000000 8 H 4.053997 2.523717 0.000000 9 H 3.180001 3.100105 1.805084 0.000000 10 H 2.127264 5.139670 3.656665 3.293408 0.000000 11 H 2.134031 3.860610 3.043675 3.243732 1.804415 12 H 2.799085 3.043284 3.860035 4.018135 3.847952 13 H 3.480639 3.656415 5.139624 4.884944 5.169237 14 H 2.162621 4.745891 5.339286 4.309879 4.289169 15 H 1.094377 5.338717 4.746097 3.550426 2.479388 16 H 3.715590 1.805084 3.100105 2.517051 4.884372 11 12 13 14 15 11 H 0.000000 12 H 2.234530 0.000000 13 H 3.847952 1.804417 0.000000 14 H 3.858583 3.097332 2.479388 0.000000 15 H 3.097331 3.858582 4.289169 2.369713 0.000000 16 H 4.018363 3.243763 3.294048 3.550544 4.308851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999280 2.2805911 1.6763508 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7793468982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000422 0.000001 -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) = 0.721701052805E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199190 0.000012983 -0.000056074 2 6 0.000541792 -0.000125108 -0.000018503 3 6 0.000541393 0.000126826 -0.000018621 4 6 -0.000198798 -0.000013755 -0.000056337 5 6 -0.000368471 0.000009695 0.000079686 6 6 -0.000368076 -0.000010696 0.000079267 7 1 0.000011299 -0.000084533 -0.000198349 8 1 0.000011024 0.000084430 -0.000198383 9 1 0.000080919 0.000083967 0.000194575 10 1 -0.000017660 0.000001006 -0.000002562 11 1 -0.000009108 -0.000002149 -0.000023040 12 1 -0.000009062 0.000002159 -0.000023285 13 1 -0.000017667 -0.000001080 -0.000002524 14 1 -0.000039819 -0.000002442 0.000024891 15 1 -0.000039767 0.000002270 0.000024653 16 1 0.000081192 -0.000083572 0.000194606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541792 RMS 0.000157550 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 = 0.000000238 at pt 17 Maximum DWI gradient std dev = 0.168937330 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 8.35929 # 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 -0.795420 -1.506549 0.658186 2 6 0 2.109796 -0.660579 -0.430280 3 6 0 2.107593 0.666924 -0.430696 4 6 0 -0.799985 1.504172 0.658130 5 6 0 -1.412050 0.731979 -0.243381 6 6 0 -1.409668 -0.736248 -0.243459 7 1 0 2.623366 1.266124 0.307234 8 1 0 2.627554 -1.257602 0.308024 9 1 0 1.586339 -1.256349 -1.167062 10 1 0 -0.818159 -2.585804 0.625192 11 1 0 -0.224153 -1.117514 1.489590 12 1 0 -0.227162 1.116903 1.489290 13 1 0 -0.826228 2.583351 0.625254 14 1 0 -1.974825 1.181858 -1.067146 15 1 0 -1.970702 -1.187863 -1.067462 16 1 0 1.582161 1.260493 -1.167849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.215697 0.000000 3 C 3.786441 1.327504 0.000000 4 C 3.010724 3.786503 3.215671 0.000000 5 C 2.490795 3.791773 3.525224 1.335525 0.000000 6 C 1.335525 3.525231 3.791448 2.490795 1.468229 7 H 4.415765 2.125998 1.081482 3.449511 4.107684 8 H 3.449832 1.081482 2.125997 4.415653 4.536615 9 H 3.011130 1.082496 2.124363 4.079993 3.714427 10 H 1.079998 3.659704 4.500573 4.090149 3.480633 11 H 1.081169 3.056470 3.508384 2.810008 2.799091 12 H 2.810009 3.507929 3.056126 1.081170 2.134074 13 H 4.090148 4.500830 3.659922 1.079999 2.127274 14 H 3.405186 4.525958 4.163696 2.112040 1.094393 15 H 2.112039 4.163471 4.525284 3.405187 2.162635 16 H 4.079683 2.124364 1.082496 3.011345 3.177934 6 7 8 9 10 6 C 0.000000 7 H 4.536312 0.000000 8 H 4.107932 2.523729 0.000000 9 H 3.177987 3.100298 1.805550 0.000000 10 H 2.127274 5.175185 3.706434 3.280432 0.000000 11 H 2.134073 3.897186 3.089976 3.217912 1.804411 12 H 2.799091 3.089504 3.896545 3.997164 3.847854 13 H 3.480633 3.706201 5.175148 4.876081 5.169161 14 H 2.162636 4.799936 5.387388 4.317027 4.289191 15 H 1.094392 5.386771 4.800082 3.559094 2.479450 16 H 3.713827 1.805550 3.100298 2.516845 4.875503 11 12 13 14 15 11 H 0.000000 12 H 2.234420 0.000000 13 H 3.847853 1.804413 0.000000 14 H 3.858609 3.097403 2.479450 0.000000 15 H 3.097401 3.858608 4.289191 2.369724 0.000000 16 H 3.997458 3.217865 3.281083 3.559280 4.315943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0081311 2.2482747 1.6574717 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5867673507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000422 0.000001 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720838027095E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-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=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161355 0.000018201 -0.000076976 2 6 0.000475719 -0.000170801 0.000003091 3 6 0.000475177 0.000172311 0.000002955 4 6 -0.000160911 -0.000018918 -0.000077334 5 6 -0.000338122 0.000014691 0.000079470 6 6 -0.000337615 -0.000015519 0.000078907 7 1 -0.000035629 -0.000115910 -0.000254605 8 1 -0.000036006 0.000115611 -0.000254657 9 1 0.000116432 0.000114733 0.000253848 10 1 -0.000014069 0.000001318 -0.000004061 11 1 -0.000007228 -0.000002897 -0.000028745 12 1 -0.000007202 0.000002939 -0.000029100 13 1 -0.000014088 -0.000001389 -0.000004005 14 1 -0.000035976 -0.000003348 0.000028830 15 1 -0.000035935 0.000003157 0.000028483 16 1 0.000116808 -0.000114179 0.000253897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475719 RMS 0.000155767 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 = 0.000000389 at pt 19 Maximum DWI gradient std dev = 0.247560937 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.62038 # 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 -0.800542 -1.506520 0.655594 2 6 0 2.126457 -0.660544 -0.429938 3 6 0 2.124255 0.666942 -0.430355 4 6 0 -0.805088 1.504126 0.655527 5 6 0 -1.424477 0.731962 -0.240976 6 6 0 -1.422071 -0.736270 -0.241074 7 1 0 2.670416 1.266210 0.285544 8 1 0 2.674602 -1.257547 0.286337 9 1 0 1.572730 -1.256237 -1.144647 10 1 0 -0.823854 -2.585789 0.623083 11 1 0 -0.222234 -1.117480 1.482165 12 1 0 -0.225149 1.116872 1.481796 13 1 0 -0.831940 2.583317 0.623162 14 1 0 -1.994262 1.181830 -1.059936 15 1 0 -1.990041 -1.187893 -1.060326 16 1 0 1.568555 1.260346 -1.145437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.234405 0.000000 3 C 3.802323 1.327488 0.000000 4 C 3.010650 3.802366 3.234358 0.000000 5 C 2.490770 3.818889 3.554376 1.335514 0.000000 6 C 1.335514 3.554357 3.818542 2.490770 1.468234 7 H 4.457860 2.126073 1.081630 3.503230 4.163027 8 H 3.503564 1.081630 2.126073 4.457733 4.586791 9 H 2.989302 1.082716 2.124385 4.063773 3.708477 10 H 1.080010 3.676922 4.514569 4.090087 3.480635 11 H 1.081209 3.062887 3.513959 2.809958 2.799114 12 H 2.809959 3.513401 3.062427 1.081210 2.134124 13 H 4.090086 4.514839 3.677157 1.080010 2.127287 14 H 3.405177 4.557583 4.198055 2.112065 1.094409 15 H 2.112064 4.197743 4.556832 3.405178 2.162647 16 H 4.063481 2.124386 1.082716 2.989495 3.171037 6 7 8 9 10 6 C 0.000000 7 H 4.586469 0.000000 8 H 4.163246 2.523760 0.000000 9 H 3.171063 3.100500 1.806056 0.000000 10 H 2.127287 5.211693 3.757235 3.261317 0.000000 11 H 2.134123 3.934629 3.137082 3.184539 1.804411 12 H 2.799114 3.136498 3.933897 3.970166 3.847796 13 H 3.480635 3.757028 5.211672 4.863102 5.169113 14 H 2.162647 4.855579 5.437030 4.321432 4.289214 15 H 1.094408 5.436345 4.855641 3.564424 2.479511 16 H 3.707855 1.806056 3.100500 2.516587 4.862513 11 12 13 14 15 11 H 0.000000 12 H 2.234354 0.000000 13 H 3.847795 1.804414 0.000000 14 H 3.858650 3.097479 2.479511 0.000000 15 H 3.097477 3.858649 4.289214 2.369727 0.000000 16 H 3.970550 3.184385 3.261988 3.564707 4.320269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0177449 2.2187222 1.6397886 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4153378361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000416 0.000001 -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) = 0.720023052027E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 -0.000133825 0.000022998 -0.000093444 2 6 0.000424733 -0.000218199 0.000019812 3 6 0.000424045 0.000219549 0.000019653 4 6 -0.000133322 -0.000023728 -0.000093924 5 6 -0.000313060 0.000019250 0.000079837 6 6 -0.000312422 -0.000019879 0.000079078 7 1 -0.000089018 -0.000148511 -0.000309677 8 1 -0.000089499 0.000147992 -0.000309745 9 1 0.000161097 0.000146634 0.000310913 10 1 -0.000011395 0.000001595 -0.000005203 11 1 -0.000006387 -0.000003520 -0.000033350 12 1 -0.000006409 0.000003603 -0.000033860 13 1 -0.000011414 -0.000001667 -0.000005129 14 1 -0.000032352 -0.000004163 0.000032282 15 1 -0.000032348 0.000003934 0.000031782 16 1 0.000161575 -0.000145887 0.000310976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424733 RMS 0.000162465 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 = 0.000000559 at pt 19 Maximum DWI gradient std dev = 0.332269663 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.88150 # 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 -0.804889 -1.506502 0.652507 2 6 0 2.142119 -0.660512 -0.429074 3 6 0 2.139918 0.666959 -0.429493 4 6 0 -0.809412 1.504093 0.652424 5 6 0 -1.436667 0.731946 -0.238593 6 6 0 -1.434230 -0.736292 -0.238715 7 1 0 2.718192 1.266304 0.260866 8 1 0 2.722375 -1.257499 0.261663 9 1 0 1.556399 -1.256106 -1.118236 10 1 0 -0.828746 -2.585786 0.620458 11 1 0 -0.219151 -1.117465 1.473886 12 1 0 -0.221946 1.116865 1.473426 13 1 0 -0.836857 2.583297 0.620560 14 1 0 -2.013918 1.181798 -1.052336 15 1 0 -2.009571 -1.187922 -1.052825 16 1 0 1.552227 1.260174 -1.119029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.251210 0.000000 3 C 3.816614 1.327473 0.000000 4 C 3.010599 3.816634 3.251137 0.000000 5 C 2.490753 3.844858 3.582266 1.335504 0.000000 6 C 1.335504 3.582213 3.844482 2.490753 1.468239 7 H 4.500437 2.126146 1.081762 3.557226 4.218750 8 H 3.557577 1.081762 2.126145 4.500290 4.637433 9 H 2.962078 1.082933 2.124392 4.043637 3.699266 10 H 1.080023 3.692457 4.527220 4.090049 3.480643 11 H 1.081251 3.066864 3.517418 2.809942 2.799151 12 H 2.809944 3.516728 3.066255 1.081252 2.134179 13 H 4.090049 4.527508 3.692716 1.080023 2.127303 14 H 3.405172 4.588595 4.231707 2.112088 1.094424 15 H 2.112086 4.231283 4.587743 3.405172 2.162656 16 H 4.043368 2.124392 1.082933 2.962243 3.160329 6 7 8 9 10 6 C 0.000000 7 H 4.637087 0.000000 8 H 4.218934 2.523807 0.000000 9 H 3.160320 3.100683 1.806550 0.000000 10 H 2.127303 5.248683 3.808352 3.237287 0.000000 11 H 2.134177 3.972625 3.184599 3.144979 1.804414 12 H 2.799151 3.183872 3.971776 3.938300 3.847776 13 H 3.480643 3.808179 5.248682 4.846865 5.169089 14 H 2.162657 4.911670 5.487188 4.323758 4.289238 15 H 1.094423 5.486415 4.911622 3.567222 2.479566 16 H 3.698615 1.806549 3.100683 2.516283 4.846262 11 12 13 14 15 11 H 0.000000 12 H 2.234331 0.000000 13 H 3.847774 1.804417 0.000000 14 H 3.858704 3.097556 2.479567 0.000000 15 H 3.097553 3.858703 4.289238 2.369724 0.000000 16 H 3.938801 3.144686 3.237985 3.567629 4.322494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0285516 2.1916233 1.6232075 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2631641228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000406 0.000001 -0.000035 Rot= 1.000000 0.000000 -0.000333 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) = 0.719238389326E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 -0.000115044 0.000026524 -0.000104654 2 6 0.000386581 -0.000260291 0.000031705 3 6 0.000385772 0.000261521 0.000031518 4 6 -0.000114469 -0.000027303 -0.000105280 5 6 -0.000292452 0.000022666 0.000079942 6 6 -0.000291668 -0.000023100 0.000078956 7 1 -0.000143538 -0.000177578 -0.000353978 8 1 -0.000144110 0.000176841 -0.000354056 9 1 0.000209123 0.000174896 0.000356137 10 1 -0.000009521 0.000001776 -0.000005998 11 1 -0.000006173 -0.000003924 -0.000036289 12 1 -0.000006237 0.000004047 -0.000036966 13 1 -0.000009546 -0.000001853 -0.000005901 14 1 -0.000029192 -0.000004750 0.000034664 15 1 -0.000029219 0.000004480 0.000033993 16 1 0.000209692 -0.000173952 0.000356208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386581 RMS 0.000172890 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 = 0.000000714 at pt 19 Maximum DWI gradient std dev = 0.419383916 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 -0.804838 -1.506500 0.652559 2 6 0 2.141730 -0.660513 -0.429010 3 6 0 2.139529 0.666960 -0.429429 4 6 0 -0.809363 1.504091 0.652477 5 6 0 -1.436302 0.731947 -0.238717 6 6 0 -1.433865 -0.736292 -0.238839 7 1 0 2.718764 1.266295 0.258922 8 1 0 2.722947 -1.257490 0.259719 9 1 0 1.555051 -1.256086 -1.116178 10 1 0 -0.828669 -2.585784 0.620499 11 1 0 -0.219431 -1.117463 1.474125 12 1 0 -0.222229 1.116862 1.473667 13 1 0 -0.836779 2.583296 0.620600 14 1 0 -2.013245 1.181801 -1.052627 15 1 0 -2.008902 -1.187923 -1.053115 16 1 0 1.550879 1.260151 -1.116971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.250807 0.000000 3 C 3.816271 1.327475 0.000000 4 C 3.010594 3.816290 3.250734 0.000000 5 C 2.490735 3.844147 3.581502 1.335472 0.000000 6 C 1.335472 3.581450 3.843772 2.490735 1.468241 7 H 4.501012 2.125749 1.080992 3.557964 4.218737 8 H 3.558314 1.080992 2.125749 4.500867 4.637418 9 H 2.959766 1.082173 2.123992 4.041927 3.697351 10 H 1.080024 3.692073 4.526907 4.090046 3.480634 11 H 1.081214 3.066889 3.517439 2.809924 2.799093 12 H 2.809925 3.516752 3.066283 1.081215 2.134102 13 H 4.090045 4.527195 3.692332 1.080024 2.127286 14 H 3.405124 4.587683 4.230717 2.112009 1.094387 15 H 2.112009 4.230297 4.586835 3.405125 2.162641 16 H 4.041658 2.123993 1.082173 2.959931 3.158097 6 7 8 9 10 6 C 0.000000 7 H 4.637073 0.000000 8 H 4.218921 2.523789 0.000000 9 H 3.158090 3.099602 1.804736 0.000000 10 H 2.127286 5.249146 3.809003 3.235161 0.000000 11 H 2.134102 3.973916 3.186217 3.142876 1.804388 12 H 2.799092 3.185495 3.973070 3.936611 3.847759 13 H 3.480634 3.808830 5.249145 4.845421 5.169086 14 H 2.162640 4.911131 5.486703 4.322045 4.289204 15 H 1.094387 5.485932 4.911086 3.565163 2.479506 16 H 3.696701 1.804736 3.099602 2.516241 4.844819 11 12 13 14 15 11 H 0.000000 12 H 2.234327 0.000000 13 H 3.847758 1.804390 0.000000 14 H 3.858609 3.097437 2.479506 0.000000 15 H 3.097437 3.858608 4.289206 2.369728 0.000000 16 H 3.937109 3.142587 3.235858 3.565566 4.320786 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0287577 2.1923981 1.6236019 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2744487919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.719223584744E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104363 0.000000358 -0.000083463 2 6 0.000389336 0.000000303 0.000027670 3 6 0.000389372 0.000000934 0.000027616 4 6 -0.000103731 -0.000000713 -0.000083898 5 6 -0.000307100 -0.000000348 0.000059936 6 6 -0.000306196 -0.000000601 0.000059210 7 1 0.000103288 -0.000000205 -0.000059011 8 1 0.000103280 0.000000506 -0.000059002 9 1 -0.000037599 0.000000721 0.000063585 10 1 -0.000009880 -0.000000003 -0.000006057 11 1 0.000007178 -0.000000011 -0.000018347 12 1 0.000007465 0.000000029 -0.000018568 13 1 -0.000009941 -0.000000030 -0.000006002 14 1 -0.000041911 -0.000000084 0.000016498 15 1 -0.000041607 -0.000000044 0.000016257 16 1 -0.000037590 -0.000000813 0.000063576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389372 RMS 0.000109909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000121 Magnitude of corrector gradient = 0.0007629590 Magnitude of analytic gradient = 0.0007614711 Magnitude of difference = 0.0000048210 Angle between gradients (degrees)= 0.3447 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000895 at pt 63 Maximum DWI gradient std dev = 0.692084803 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.14268 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808735 -1.506494 0.649097 2 6 0 2.157036 -0.660481 -0.427848 3 6 0 2.154838 0.666976 -0.428270 4 6 0 -0.813231 1.504072 0.648995 5 6 0 -1.448605 0.731931 -0.236242 6 6 0 -1.446127 -0.736313 -0.236397 7 1 0 2.765709 1.266402 0.233470 8 1 0 2.769889 -1.257460 0.234272 9 1 0 1.538851 -1.255960 -1.088430 10 1 0 -0.833101 -2.585793 0.617479 11 1 0 -0.215450 -1.117472 1.465105 12 1 0 -0.218092 1.116881 1.464527 13 1 0 -0.841245 2.583289 0.617610 14 1 0 -2.033514 1.181765 -1.044529 15 1 0 -2.029004 -1.187948 -1.045146 16 1 0 1.534684 1.259985 -1.089229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.266703 0.000000 3 C 3.829811 1.327459 0.000000 4 C 3.010569 3.829800 3.266597 0.000000 5 C 2.490743 3.869906 3.609140 1.335495 0.000000 6 C 1.335495 3.609042 3.869493 2.490743 1.468246 7 H 4.542945 2.126195 1.081839 3.610812 4.273960 8 H 3.611184 1.081839 2.126195 4.542775 4.687723 9 H 2.931369 1.083105 2.124367 4.021033 3.688201 10 H 1.080037 3.706812 4.538928 4.090034 3.480657 11 H 1.081293 3.069332 3.519571 2.809959 2.799204 12 H 2.809961 3.518712 3.068532 1.081295 2.134236 13 H 4.090033 4.539242 3.707106 1.080037 2.127317 14 H 3.405170 4.618969 4.264631 2.112107 1.094439 15 H 2.112105 4.264061 4.617988 3.405171 2.162665 16 H 4.020794 2.124367 1.083105 2.931502 3.147449 6 7 8 9 10 6 C 0.000000 7 H 4.687346 0.000000 8 H 4.274098 2.523866 0.000000 9 H 3.147393 3.100793 1.806931 0.000000 10 H 2.127318 5.285670 3.859126 3.210099 0.000000 11 H 2.134234 4.010872 3.232150 3.101176 1.804419 12 H 2.799204 3.231242 4.009869 3.903180 3.847794 13 H 3.480657 3.858999 5.285697 4.828588 5.169089 14 H 2.162666 4.967192 5.536952 4.325069 4.289260 15 H 1.094438 5.536061 4.967003 3.568766 2.479613 16 H 3.687514 1.806930 3.100792 2.515948 4.827966 11 12 13 14 15 11 H 0.000000 12 H 2.234354 0.000000 13 H 3.847791 1.804423 0.000000 14 H 3.858770 3.097633 2.479614 0.000000 15 H 3.097629 3.858769 4.289261 2.369717 0.000000 16 H 3.903829 3.100704 3.210837 3.569335 4.323677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0402425 2.1663749 1.6074768 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1258865345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000408 0.000001 -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) = 0.718475090839E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-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 -0.000103908 0.000028721 -0.000110215 2 6 0.000358996 -0.000284532 0.000038599 3 6 0.000358147 0.000285674 0.000038385 4 6 -0.000103254 -0.000029604 -0.000111018 5 6 -0.000274894 0.000024948 0.000079513 6 6 -0.000273944 -0.000025162 0.000078238 7 1 -0.000185725 -0.000194445 -0.000372479 8 1 -0.000186344 0.000193537 -0.000372553 9 1 0.000246467 0.000190899 0.000374595 10 1 -0.000008345 0.000001873 -0.000006438 11 1 -0.000006496 -0.000004112 -0.000037490 12 1 -0.000006618 0.000004284 -0.000038377 13 1 -0.000008376 -0.000001961 -0.000006312 14 1 -0.000026357 -0.000005112 0.000035893 15 1 -0.000026427 0.000004786 0.000035008 16 1 0.000247078 -0.000189797 0.000374652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374652 RMS 0.000179047 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 = 0.000000883 at pt 24 Maximum DWI gradient std dev = 0.461642075 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 -0.808690 -1.506491 0.649172 2 6 0 2.156583 -0.660483 -0.427776 3 6 0 2.154384 0.666976 -0.428197 4 6 0 -0.813187 1.504070 0.649071 5 6 0 -1.448164 0.731932 -0.236401 6 6 0 -1.445688 -0.736314 -0.236555 7 1 0 2.766202 1.266391 0.231299 8 1 0 2.770382 -1.257449 0.232101 9 1 0 1.537460 -1.255938 -1.086137 10 1 0 -0.833027 -2.585792 0.617541 11 1 0 -0.215810 -1.117470 1.465423 12 1 0 -0.218458 1.116878 1.464848 13 1 0 -0.841170 2.583288 0.617671 14 1 0 -2.032692 1.181768 -1.044908 15 1 0 -2.028188 -1.187949 -1.045522 16 1 0 1.533292 1.259960 -1.086935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.266250 0.000000 3 C 3.829425 1.327461 0.000000 4 C 3.010564 3.829415 3.266146 0.000000 5 C 2.490724 3.869063 3.608235 1.335460 0.000000 6 C 1.335460 3.608139 3.868652 2.490724 1.468248 7 H 4.543495 2.125760 1.080997 3.611517 4.273789 8 H 3.611887 1.080997 2.125760 4.543326 4.687564 9 H 2.928906 1.082276 2.123930 4.019220 3.686140 10 H 1.080038 3.706382 4.538578 4.090031 3.480646 11 H 1.081254 3.069412 3.519640 2.809940 2.799141 12 H 2.809941 3.518786 3.068618 1.081255 2.134153 13 H 4.090030 4.538891 3.706675 1.080038 2.127299 14 H 3.405118 4.617874 4.263443 2.112021 1.094399 15 H 2.112021 4.262880 4.616898 3.405119 2.162648 16 H 4.018981 2.123931 1.082276 2.929040 3.145045 6 7 8 9 10 6 C 0.000000 7 H 4.687188 0.000000 8 H 4.273928 2.523843 0.000000 9 H 3.144991 3.099611 1.804951 0.000000 10 H 2.127299 5.286109 3.859743 3.207839 0.000000 11 H 2.134153 4.012263 3.233886 3.098965 1.804392 12 H 2.799140 3.232986 4.011266 3.901414 3.847777 13 H 3.480647 3.859616 5.286135 4.827059 5.169086 14 H 2.162648 4.966412 5.536248 4.323204 4.289224 15 H 1.094399 5.535362 4.966228 3.566527 2.479547 16 H 3.685455 1.804951 3.099612 2.515902 4.826439 11 12 13 14 15 11 H 0.000000 12 H 2.234350 0.000000 13 H 3.847775 1.804394 0.000000 14 H 3.858668 3.097504 2.479547 0.000000 15 H 3.097504 3.858667 4.289225 2.369722 0.000000 16 H 3.902060 3.098500 3.208575 3.567089 4.321819 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404247 2.1672549 1.6079355 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1384610210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.718457627658E-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 -0.000091829 0.000000139 -0.000086624 2 6 0.000362056 0.000000063 0.000033306 3 6 0.000362116 0.000001090 0.000033219 4 6 -0.000091075 -0.000000455 -0.000087164 5 6 -0.000291440 -0.000000280 0.000057576 6 6 -0.000290307 -0.000000619 0.000056655 7 1 0.000098835 -0.000000357 -0.000063297 8 1 0.000098822 0.000000640 -0.000063283 9 1 -0.000037692 0.000000879 0.000068677 10 1 -0.000008699 -0.000000023 -0.000006432 11 1 0.000007720 -0.000000064 -0.000018488 12 1 0.000008072 0.000000083 -0.000018766 13 1 -0.000008778 -0.000000006 -0.000006361 14 1 -0.000040251 -0.000000090 0.000016313 15 1 -0.000039874 -0.000000032 0.000016008 16 1 -0.000037677 -0.000000968 0.000068662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362116 RMS 0.000103742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000173 Magnitude of corrector gradient = 0.0007209494 Magnitude of analytic gradient = 0.0007187487 Magnitude of difference = 0.0000063663 Angle between gradients (degrees)= 0.4755 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000996 at pt 90 Maximum DWI gradient std dev = 0.764915019 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.40388 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812357 -1.506494 0.645540 2 6 0 2.171519 -0.660451 -0.426445 3 6 0 2.169324 0.666992 -0.426872 4 6 0 -0.816818 1.504060 0.645414 5 6 0 -1.460328 0.731917 -0.233910 6 6 0 -1.457797 -0.736336 -0.234108 7 1 0 2.812343 1.266501 0.203700 8 1 0 2.816516 -1.257424 0.204511 9 1 0 1.521341 -1.255804 -1.055961 10 1 0 -0.837182 -2.585810 0.614309 11 1 0 -0.211634 -1.117501 1.456155 12 1 0 -0.214081 1.116920 1.455425 13 1 0 -0.845371 2.583292 0.614480 14 1 0 -2.052872 1.181731 -1.036647 15 1 0 -2.048153 -1.187972 -1.037431 16 1 0 1.517182 1.259787 -1.056769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.281533 0.000000 3 C 3.842464 1.327445 0.000000 4 C 3.010558 3.842415 3.281391 0.000000 5 C 2.490740 3.894364 3.635357 1.335485 0.000000 6 C 1.335485 3.635201 3.893904 2.490740 1.468254 7 H 4.585104 2.126236 1.081899 3.663654 4.328164 8 H 3.664050 1.081898 2.126236 4.584900 4.737202 9 H 2.898982 1.083266 2.124330 3.997313 3.676568 10 H 1.080053 3.720546 4.550149 4.090039 3.480675 11 H 1.081333 3.071237 3.521245 2.810006 2.799268 12 H 2.810009 3.520166 3.070195 1.081336 2.134294 13 H 4.090038 4.550497 3.720888 1.080053 2.127329 14 H 3.405171 4.648813 4.296943 2.112121 1.094453 15 H 2.112118 4.296186 4.647665 3.405171 2.162674 16 H 3.997114 2.124330 1.083266 2.899078 3.133897 6 7 8 9 10 6 C 0.000000 7 H 4.736784 0.000000 8 H 4.328241 2.523929 0.000000 9 H 3.133776 3.100879 1.807282 0.000000 10 H 2.127330 5.322399 3.909227 3.181407 0.000000 11 H 2.134291 4.049265 3.279616 3.055005 1.804425 12 H 2.799269 3.278480 4.048063 3.866337 3.847849 13 H 3.480675 3.909163 5.322461 4.809403 5.169109 14 H 2.162675 5.021550 5.585776 4.326309 4.289280 15 H 1.094451 5.584735 5.021180 3.570186 2.479647 16 H 3.675837 1.807282 3.100879 2.515595 4.808758 11 12 13 14 15 11 H 0.000000 12 H 2.234422 0.000000 13 H 3.847845 1.804429 0.000000 14 H 3.858845 3.097705 2.479648 0.000000 15 H 3.097700 3.858844 4.289281 2.369708 0.000000 16 H 3.867181 3.054308 3.182199 3.570964 4.324756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0524857 2.1423123 1.5923020 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9979909372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000403 0.000001 -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) = 0.717735276590E-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=9.23D-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 -0.000099105 0.000028890 -0.000109278 2 6 0.000339993 -0.000302538 0.000040457 3 6 0.000339165 0.000303619 0.000040201 4 6 -0.000098362 -0.000029914 -0.000110281 5 6 -0.000259591 0.000025462 0.000077732 6 6 -0.000258440 -0.000025443 0.000076113 7 1 -0.000226053 -0.000207243 -0.000379763 8 1 -0.000226691 0.000206155 -0.000379810 9 1 0.000283226 0.000202666 0.000380858 10 1 -0.000007778 0.000001831 -0.000006498 11 1 -0.000007002 -0.000004007 -0.000036490 12 1 -0.000007182 0.000004231 -0.000037609 13 1 -0.000007819 -0.000001931 -0.000006336 14 1 -0.000024049 -0.000005139 0.000035480 15 1 -0.000024161 0.000004750 0.000034351 16 1 0.000283850 -0.000201390 0.000380873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380873 RMS 0.000184047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511131405 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 -0.812315 -1.506492 0.645639 2 6 0 2.171012 -0.660453 -0.426370 3 6 0 2.168817 0.666992 -0.426796 4 6 0 -0.816778 1.504058 0.645513 5 6 0 -1.459826 0.731918 -0.234097 6 6 0 -1.457298 -0.736336 -0.234294 7 1 0 2.812757 1.266488 0.201305 8 1 0 2.816930 -1.257412 0.202116 9 1 0 1.519928 -1.255783 -1.053449 10 1 0 -0.837109 -2.585809 0.614389 11 1 0 -0.212057 -1.117500 1.456548 12 1 0 -0.214513 1.116918 1.455822 13 1 0 -0.845295 2.583292 0.614559 14 1 0 -2.051929 1.181735 -1.037103 15 1 0 -2.047220 -1.187973 -1.037882 16 1 0 1.515769 1.259763 -1.054258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.281041 0.000000 3 C 3.842044 1.327446 0.000000 4 C 3.010554 3.841996 3.280900 0.000000 5 C 2.490720 3.893412 3.634336 1.335449 0.000000 6 C 1.335449 3.634183 3.892954 2.490721 1.468256 7 H 4.585630 2.125773 1.081002 3.664326 4.327853 8 H 3.664720 1.081002 2.125773 4.585428 4.736915 9 H 2.896397 1.082385 2.123867 3.995421 3.674402 10 H 1.080054 3.720077 4.549766 4.090037 3.480664 11 H 1.081295 3.071366 3.521357 2.809988 2.799206 12 H 2.809990 3.520288 3.070334 1.081296 2.134211 13 H 4.090035 4.550112 3.720417 1.080054 2.127310 14 H 3.405118 4.647568 4.295595 2.112034 1.094413 15 H 2.112034 4.294846 4.646428 3.405120 2.162657 16 H 3.995222 2.123868 1.082385 2.896494 3.131366 6 7 8 9 10 6 C 0.000000 7 H 4.736498 0.000000 8 H 4.327932 2.523903 0.000000 9 H 3.131248 3.099623 1.805176 0.000000 10 H 2.127311 5.322815 3.909810 3.179038 0.000000 11 H 2.134211 4.050745 3.281453 3.052700 1.804398 12 H 2.799206 3.280328 4.049552 3.864510 3.847834 13 H 3.480664 3.909744 5.322876 4.807809 5.169108 14 H 2.162656 5.020559 5.584881 4.324341 4.289243 15 H 1.094413 5.583846 5.020196 3.567826 2.479579 16 H 3.673674 1.805176 3.099624 2.515550 4.807166 11 12 13 14 15 11 H 0.000000 12 H 2.234420 0.000000 13 H 3.847830 1.804401 0.000000 14 H 3.858744 3.097575 2.479579 0.000000 15 H 3.097574 3.858743 4.289245 2.369713 0.000000 16 H 3.865347 3.052013 3.179827 3.568593 4.322797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526398 2.1432724 1.5928112 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0115421060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.717715728389E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086852 -0.000000052 -0.000084749 2 6 0.000343264 -0.000000198 0.000033771 3 6 0.000343374 0.000001294 0.000033615 4 6 -0.000085952 -0.000000254 -0.000085407 5 6 -0.000276867 -0.000000213 0.000055454 6 6 -0.000275458 -0.000000637 0.000054290 7 1 0.000092430 -0.000000545 -0.000065777 8 1 0.000092409 0.000000806 -0.000065752 9 1 -0.000034393 0.000001038 0.000071070 10 1 -0.000008129 -0.000000041 -0.000006412 11 1 0.000007131 -0.000000115 -0.000017826 12 1 0.000007561 0.000000133 -0.000018173 13 1 -0.000008230 0.000000012 -0.000006321 14 1 -0.000038192 -0.000000094 0.000015779 15 1 -0.000037727 -0.000000023 0.000015395 16 1 -0.000034369 -0.000001114 0.000071043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343374 RMS 0.000098796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0006873681 Magnitude of analytic gradient = 0.0006844767 Magnitude of difference = 0.0000079285 Angle between gradients (degrees)= 0.6167 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001141 at pt 92 Maximum DWI gradient std dev = 0.821600574 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 9.66506 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816070 -1.506503 0.642014 2 6 0 2.185982 -0.660421 -0.425063 3 6 0 2.183794 0.667008 -0.425498 4 6 0 -0.820488 1.504056 0.641856 5 6 0 -1.471947 0.731903 -0.231571 6 6 0 -1.469348 -0.736358 -0.231826 7 1 0 2.857502 1.266595 0.172120 8 1 0 2.861663 -1.257390 0.172949 9 1 0 1.505298 -1.255648 -1.021798 10 1 0 -0.841293 -2.585837 0.611111 11 1 0 -0.208212 -1.117552 1.447363 12 1 0 -0.210411 1.116979 1.446435 13 1 0 -0.849540 2.583304 0.611335 14 1 0 -2.071919 1.181698 -1.028801 15 1 0 -2.066930 -1.187996 -1.029805 16 1 0 1.501153 1.259596 -1.022625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.296487 0.000000 3 C 3.855246 1.327431 0.000000 4 C 3.010563 3.855145 3.296302 0.000000 5 C 2.490741 3.918731 3.661456 1.335475 0.000000 6 C 1.335474 3.661222 3.918212 2.490742 1.468264 7 H 4.626662 2.126254 1.081912 3.715462 4.380981 8 H 3.715885 1.081912 2.126253 4.626412 4.785509 9 H 2.867045 1.083383 2.124273 3.974040 3.665898 10 H 1.080070 3.734338 4.561437 4.090061 3.480695 11 H 1.081370 3.073616 3.523345 2.810081 2.799345 12 H 2.810085 3.521982 3.072267 1.081374 2.134353 13 H 4.090059 4.561827 3.734746 1.080070 2.127337 14 H 3.405174 4.678421 4.328969 2.112129 1.094467 15 H 2.112126 4.327968 4.677059 3.405174 2.162683 16 H 3.973896 2.124273 1.083383 2.867103 3.121467 6 7 8 9 10 6 C 0.000000 7 H 4.785041 0.000000 8 H 4.380978 2.523988 0.000000 9 H 3.121256 3.100903 1.807525 0.000000 10 H 2.127337 5.358640 3.958363 3.153139 0.000000 11 H 2.134349 4.087665 3.326833 3.008645 1.804430 12 H 2.799346 3.325411 4.086200 3.829515 3.847937 13 H 3.480695 3.958383 5.358744 4.790609 5.169147 14 H 2.162684 5.074309 5.633257 4.328647 4.289297 15 H 1.094464 5.632022 5.073702 3.572877 2.479667 16 H 3.665116 1.807525 3.100902 2.515247 4.789937 11 12 13 14 15 11 H 0.000000 12 H 2.234533 0.000000 13 H 3.847932 1.804435 0.000000 14 H 3.858930 3.097773 2.479668 0.000000 15 H 3.097766 3.858929 4.289298 2.369700 0.000000 16 H 3.830614 3.007665 3.154011 3.573927 4.326890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0649115 2.1186417 1.5773112 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8728982564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000402 0.000001 -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) = 0.717025092934E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-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 -0.000099468 0.000027584 -0.000102299 2 6 0.000326959 -0.000305109 0.000037390 3 6 0.000326268 0.000306147 0.000037072 4 6 -0.000098626 -0.000028796 -0.000103530 5 6 -0.000244959 0.000024677 0.000074683 6 6 -0.000243568 -0.000024392 0.000072645 7 1 -0.000252380 -0.000209515 -0.000366609 8 1 -0.000252978 0.000208269 -0.000366594 9 1 0.000306719 0.000203958 0.000366138 10 1 -0.000007697 0.000001710 -0.000006187 11 1 -0.000007760 -0.000003687 -0.000033728 12 1 -0.000008005 0.000003968 -0.000035119 13 1 -0.000007749 -0.000001825 -0.000005981 14 1 -0.000021945 -0.000004924 0.000033733 15 1 -0.000022105 0.000004458 0.000032315 16 1 0.000307292 -0.000202523 0.000366071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366609 RMS 0.000182893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552707769 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 -0.816026 -1.506502 0.642124 2 6 0 2.185438 -0.660422 -0.424978 3 6 0 2.183249 0.667008 -0.425414 4 6 0 -0.820447 1.504055 0.641968 5 6 0 -1.471408 0.731905 -0.231780 6 6 0 -1.468811 -0.736358 -0.232032 7 1 0 2.857863 1.266580 0.169554 8 1 0 2.862023 -1.257376 0.170382 9 1 0 1.503871 -1.255629 -1.019108 10 1 0 -0.841216 -2.585837 0.611199 11 1 0 -0.208668 -1.117553 1.447803 12 1 0 -0.210880 1.116979 1.446882 13 1 0 -0.849460 2.583304 0.611421 14 1 0 -2.070904 1.181702 -1.029313 15 1 0 -2.065928 -1.187997 -1.030309 16 1 0 1.499726 1.259575 -1.019935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.295959 0.000000 3 C 3.854794 1.327432 0.000000 4 C 3.010560 3.854696 3.295776 0.000000 5 C 2.490723 3.917706 3.660358 1.335440 0.000000 6 C 1.335440 3.660127 3.917190 2.490723 1.468265 7 H 4.627177 2.125785 1.081007 3.716118 4.380585 8 H 3.716538 1.081007 2.125785 4.626930 4.785144 9 H 2.864359 1.082495 2.123808 3.972087 3.663667 10 H 1.080071 3.733834 4.561025 4.090060 3.480684 11 H 1.081334 3.073764 3.523474 2.810066 2.799287 12 H 2.810069 3.522124 3.072429 1.081336 2.134273 13 H 4.090058 4.561413 3.734239 1.080071 2.127318 14 H 3.405123 4.677081 4.327519 2.112045 1.094428 15 H 2.112045 4.326531 4.675730 3.405125 2.162667 16 H 3.971943 2.123809 1.082495 2.864418 3.118855 6 7 8 9 10 6 C 0.000000 7 H 4.784678 0.000000 8 H 4.380585 2.523960 0.000000 9 H 3.118648 3.099637 1.805400 0.000000 10 H 2.127319 5.359044 3.958928 3.150680 0.000000 11 H 2.134272 4.089209 3.328739 3.006244 1.804406 12 H 2.799286 3.327331 4.087756 3.827629 3.847926 13 H 3.480684 3.958946 5.359147 4.788966 5.169147 14 H 2.162666 5.073187 5.632241 4.326627 4.289261 15 H 1.094428 5.631016 5.072591 3.570457 2.479601 16 H 3.662888 1.805400 3.099638 2.515207 4.788298 11 12 13 14 15 11 H 0.000000 12 H 2.234533 0.000000 13 H 3.847921 1.804409 0.000000 14 H 3.858834 3.097648 2.479601 0.000000 15 H 3.097647 3.858834 4.289264 2.369705 0.000000 16 H 3.828718 3.005278 3.151548 3.571491 4.324882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650422 2.1196498 1.5778522 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8869254668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.717005367676E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087957 -0.000000197 -0.000077962 2 6 0.000330270 -0.000000466 0.000029544 3 6 0.000330461 0.000001528 0.000029263 4 6 -0.000086885 -0.000000121 -0.000078747 5 6 -0.000262070 -0.000000158 0.000053174 6 6 -0.000260329 -0.000000640 0.000051711 7 1 0.000084191 -0.000000746 -0.000065701 8 1 0.000084157 0.000000980 -0.000065656 9 1 -0.000028294 0.000001171 0.000070128 10 1 -0.000008047 -0.000000053 -0.000006004 11 1 0.000005563 -0.000000157 -0.000016359 12 1 0.000006088 0.000000169 -0.000016789 13 1 -0.000008175 0.000000024 -0.000005887 14 1 -0.000035645 -0.000000091 0.000014843 15 1 -0.000035073 -0.000000016 0.000014364 16 1 -0.000028255 -0.000001225 0.000070079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330461 RMS 0.000094374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006571686 Magnitude of analytic gradient = 0.0006538425 Magnitude of difference = 0.0000090645 Angle between gradients (degrees)= 0.7370 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855666837 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 9.92619 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820168 -1.506518 0.638687 2 6 0 2.200799 -0.660390 -0.423873 3 6 0 2.198622 0.667025 -0.424326 4 6 0 -0.824531 1.504056 0.638490 5 6 0 -1.483556 0.731891 -0.229214 6 6 0 -1.480867 -0.736381 -0.229544 7 1 0 2.900843 1.266680 0.139395 8 1 0 2.904981 -1.257352 0.140256 9 1 0 1.491812 -1.255501 -0.986951 10 1 0 -0.845713 -2.585869 0.608039 11 1 0 -0.205671 -1.117624 1.439051 12 1 0 -0.207547 1.117054 1.437865 13 1 0 -0.854039 2.583320 0.608337 14 1 0 -2.090571 1.181668 -1.021122 15 1 0 -2.085229 -1.188021 -1.022416 16 1 0 1.487692 1.259424 -0.987813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.312281 0.000000 3 C 3.868769 1.327417 0.000000 4 C 3.010578 3.868600 3.312047 0.000000 5 C 2.490746 3.943451 3.687914 1.335464 0.000000 6 C 1.335463 3.687573 3.942857 2.490746 1.468275 7 H 4.667530 2.126248 1.081888 3.766146 4.432249 8 H 3.766597 1.081887 2.126247 4.667213 4.832480 9 H 2.837421 1.083455 2.124202 3.952551 3.657419 10 H 1.080088 3.748806 4.573300 4.090094 3.480714 11 H 1.081401 3.077441 3.526722 2.810176 2.799430 12 H 2.810181 3.524983 3.075699 1.081406 2.134409 13 H 4.090091 4.573745 3.749309 1.080088 2.127339 14 H 3.405178 4.708050 4.360986 2.112133 1.094479 15 H 2.112128 4.359665 4.706409 3.405179 2.162693 16 H 3.952487 2.124202 1.083455 2.837443 3.111604 6 7 8 9 10 6 C 0.000000 7 H 4.831950 0.000000 8 H 4.432135 2.524035 0.000000 9 H 3.111265 3.100874 1.807663 0.000000 10 H 2.127340 5.394297 4.006430 3.126963 0.000000 11 H 2.134404 4.126068 3.373803 2.964109 1.804434 12 H 2.799431 3.372017 4.124248 3.794281 3.848052 13 H 3.480714 4.006568 5.394450 4.773312 5.169196 14 H 2.162694 5.125255 5.679187 4.332947 4.289310 15 H 1.094476 5.677699 5.124335 3.577853 2.479671 16 H 3.656576 1.807663 3.100872 2.514928 4.772610 11 12 13 14 15 11 H 0.000000 12 H 2.234679 0.000000 13 H 3.848045 1.804440 0.000000 14 H 3.859021 3.097834 2.479673 0.000000 15 H 3.097825 3.859021 4.289311 2.369695 0.000000 16 H 3.795722 2.962772 3.127955 3.579263 4.330929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0771347 2.0946919 1.5621923 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7444257928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000404 0.000001 -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) = 0.716354467767E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-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 -0.000102991 0.000024857 -0.000090026 2 6 0.000316869 -0.000294529 0.000030219 3 6 0.000316454 0.000295540 0.000029804 4 6 -0.000102029 -0.000026306 -0.000091515 5 6 -0.000230028 0.000022617 0.000070054 6 6 -0.000228333 -0.000022030 0.000067497 7 1 -0.000264091 -0.000202714 -0.000337704 8 1 -0.000264579 0.000201311 -0.000337580 9 1 0.000315922 0.000196446 0.000335611 10 1 -0.000007938 0.000001518 -0.000005550 11 1 -0.000008501 -0.000003173 -0.000029443 12 1 -0.000008815 0.000003521 -0.000031153 13 1 -0.000008007 -0.000001652 -0.000005288 14 1 -0.000020047 -0.000004481 0.000030712 15 1 -0.000020256 0.000003924 0.000028950 16 1 0.000316371 -0.000194850 0.000335413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337704 RMS 0.000175982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000876 at pt 26 Maximum DWI gradient std dev = 0.579886400 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 -0.820116 -1.506518 0.638795 2 6 0 2.200243 -0.660391 -0.423777 3 6 0 2.198066 0.667025 -0.424229 4 6 0 -0.824483 1.504056 0.638600 5 6 0 -1.483012 0.731893 -0.229433 6 6 0 -1.480327 -0.736381 -0.229760 7 1 0 2.901162 1.266665 0.136731 8 1 0 2.905301 -1.257339 0.137592 9 1 0 1.490408 -1.255486 -0.984148 10 1 0 -0.845629 -2.585871 0.608122 11 1 0 -0.206115 -1.117627 1.439500 12 1 0 -0.208009 1.117055 1.438323 13 1 0 -0.853951 2.583321 0.608417 14 1 0 -2.089553 1.181671 -1.021655 15 1 0 -2.084229 -1.188021 -1.022938 16 1 0 1.486288 1.259407 -0.985011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.311731 0.000000 3 C 3.868298 1.327418 0.000000 4 C 3.010577 3.868132 3.311499 0.000000 5 C 2.490730 3.942410 3.686799 1.335432 0.000000 6 C 1.335432 3.686464 3.941820 2.490730 1.468276 7 H 4.668032 2.125794 1.081013 3.766783 4.431822 8 H 3.767230 1.081013 2.125794 4.667719 4.832085 9 H 2.834693 1.082599 2.123756 3.950583 3.655201 10 H 1.080089 3.748282 4.572871 4.090095 3.480705 11 H 1.081370 3.077568 3.526834 2.810167 2.799379 12 H 2.810170 3.525112 3.075846 1.081373 2.134337 13 H 4.090092 4.573313 3.748781 1.080089 2.127322 14 H 3.405132 4.706698 4.359525 2.112056 1.094444 15 H 2.112056 4.358221 4.705072 3.405135 2.162679 16 H 3.950518 2.123757 1.082599 2.834718 3.109005 6 7 8 9 10 6 C 0.000000 7 H 4.831558 0.000000 8 H 4.431713 2.524007 0.000000 9 H 3.108672 3.099652 1.805610 0.000000 10 H 2.127322 5.394690 4.006977 3.124470 0.000000 11 H 2.134337 4.127618 3.375707 2.961632 1.804413 12 H 2.799379 3.373940 4.125815 3.792353 3.848045 13 H 3.480705 4.007112 5.394842 4.771658 5.169198 14 H 2.162678 5.124092 5.678133 4.330966 4.289276 15 H 1.094444 5.676657 5.123187 3.575484 2.479611 16 H 3.654364 1.805610 3.099653 2.514897 4.770961 11 12 13 14 15 11 H 0.000000 12 H 2.234683 0.000000 13 H 3.848039 1.804417 0.000000 14 H 3.858936 3.097721 2.479610 0.000000 15 H 3.097719 3.858936 4.289280 2.369699 0.000000 16 H 3.793781 2.960313 3.125456 3.576874 4.328965 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772549 2.0957006 1.5627366 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7583503147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.716336243017E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093050 -0.000000287 -0.000067082 2 6 0.000320031 -0.000000654 0.000021768 3 6 0.000320352 0.000001698 0.000021286 4 6 -0.000091765 -0.000000067 -0.000068009 5 6 -0.000246036 -0.000000126 0.000050367 6 6 -0.000243881 -0.000000615 0.000048529 7 1 0.000074766 -0.000000889 -0.000062868 8 1 0.000074710 0.000001094 -0.000062792 9 1 -0.000020572 0.000001224 0.000065885 10 1 -0.000008288 -0.000000059 -0.000005265 11 1 0.000003297 -0.000000180 -0.000014205 12 1 0.000003939 0.000000182 -0.000014735 13 1 -0.000008449 0.000000027 -0.000005112 14 1 -0.000032623 -0.000000081 0.000013516 15 1 -0.000031918 -0.000000015 0.000012916 16 1 -0.000020511 -0.000001251 0.000065801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320352 RMS 0.000089993 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 = 0.0006267645 Magnitude of analytic gradient = 0.0006234918 Magnitude of difference = 0.0000093219 Angle between gradients (degrees)= 0.8000 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 96 Maximum DWI gradient std dev = 0.872871024 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.18723 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824884 -1.506537 0.635710 2 6 0 2.216254 -0.660358 -0.423021 3 6 0 2.214097 0.667044 -0.423504 4 6 0 -0.829177 1.504056 0.635463 5 6 0 -1.495218 0.731879 -0.226838 6 6 0 -1.492408 -0.736404 -0.227271 7 1 0 2.942145 1.266753 0.106263 8 1 0 2.946244 -1.257310 0.107182 9 1 0 1.481665 -1.255372 -0.952432 10 1 0 -0.850664 -2.585906 0.605235 11 1 0 -0.204404 -1.117709 1.431511 12 1 0 -0.205853 1.117136 1.429980 13 1 0 -0.859099 2.583336 0.605635 14 1 0 -2.108750 1.181642 -1.013733 15 1 0 -2.102936 -1.188046 -1.015419 16 1 0 1.477588 1.259282 -0.953356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.329482 0.000000 3 C 3.883529 1.327404 0.000000 4 C 3.010595 3.883262 3.329192 0.000000 5 C 2.490751 3.968858 3.715092 1.335451 0.000000 6 C 1.335450 3.714603 3.968168 2.490752 1.468287 7 H 4.707649 2.126221 1.081830 3.815657 4.481879 8 H 3.816133 1.081829 2.126218 4.707231 4.878016 9 H 2.811663 1.083484 2.124125 3.933935 3.652053 10 H 1.080107 3.764443 4.586148 4.090130 3.480732 11 H 1.081426 3.083512 3.532078 2.810282 2.799518 12 H 2.810288 3.529829 3.081257 1.081433 2.134463 13 H 4.090126 4.586663 3.765081 1.080107 2.127335 14 H 3.405183 4.737885 4.393198 2.112132 1.094491 15 H 2.112127 4.391445 4.735874 3.405185 2.162705 16 H 3.933988 2.124124 1.083483 2.811658 3.105408 6 7 8 9 10 6 C 0.000000 7 H 4.877412 0.000000 8 H 4.481611 2.524066 0.000000 9 H 3.104883 3.100798 1.807699 0.000000 10 H 2.127336 5.429305 4.053362 3.104257 0.000000 11 H 2.134457 4.164458 3.420515 2.923177 1.804435 12 H 2.799520 3.418260 4.162151 3.761967 3.848182 13 H 3.480731 4.053667 5.429517 4.758406 5.169249 14 H 2.162707 5.174280 5.723452 4.339801 4.289318 15 H 1.094487 5.721630 5.172935 3.585787 2.479661 16 H 3.651142 1.807699 3.100795 2.514658 4.757671 11 12 13 14 15 11 H 0.000000 12 H 2.234846 0.000000 13 H 3.848172 1.804444 0.000000 14 H 3.859114 3.097888 2.479663 0.000000 15 H 3.097877 3.859114 4.289321 2.369695 0.000000 16 H 3.763878 2.921381 3.105427 3.587686 4.337444 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0887914 2.0699848 1.5467278 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6076232817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000407 0.000001 -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) = 0.715731903828E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-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=9.15D-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=1.52D-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 -0.000107238 0.000021117 -0.000074287 2 6 0.000306285 -0.000272650 0.000020588 3 6 0.000306312 0.000273646 0.000020026 4 6 -0.000106109 -0.000022858 -0.000076087 5 6 -0.000213997 0.000019635 0.000063922 6 6 -0.000211902 -0.000018696 0.000060710 7 1 -0.000260440 -0.000188000 -0.000297703 8 1 -0.000260732 0.000186417 -0.000297416 9 1 0.000309753 0.000181536 0.000294416 10 1 -0.000008289 0.000001286 -0.000004694 11 1 -0.000009033 -0.000002545 -0.000024237 12 1 -0.000009412 0.000002969 -0.000026333 13 1 -0.000008379 -0.000001441 -0.000004361 14 1 -0.000018277 -0.000003890 0.000026804 15 1 -0.000018530 0.000003225 0.000024619 16 1 0.000309989 -0.000179750 0.000294033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309989 RMS 0.000163874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587792711 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 -0.824822 -1.506538 0.635803 2 6 0 2.215713 -0.660359 -0.422912 3 6 0 2.213557 0.667044 -0.423395 4 6 0 -0.829119 1.504057 0.635558 5 6 0 -1.494700 0.731881 -0.227055 6 6 0 -1.491896 -0.736404 -0.227484 7 1 0 2.942442 1.266738 0.103573 8 1 0 2.946542 -1.257298 0.104492 9 1 0 1.480314 -1.255361 -0.949583 10 1 0 -0.850572 -2.585908 0.605301 11 1 0 -0.204803 -1.117714 1.431931 12 1 0 -0.206274 1.117139 1.430413 13 1 0 -0.859000 2.583339 0.605698 14 1 0 -2.107789 1.181645 -1.014251 15 1 0 -2.102000 -1.188046 -1.015923 16 1 0 1.476236 1.259271 -0.950508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.328927 0.000000 3 C 3.883053 1.327404 0.000000 4 C 3.010597 3.882790 3.328641 0.000000 5 C 2.490738 3.967853 3.714017 1.335424 0.000000 6 C 1.335424 3.713535 3.967169 2.490739 1.468287 7 H 4.708143 2.125800 1.081019 3.816281 4.481475 8 H 3.816753 1.081019 2.125800 4.707731 4.877642 9 H 2.808949 1.082692 2.123714 3.931990 3.649916 10 H 1.080108 3.763917 4.585716 4.090133 3.480724 11 H 1.081401 3.083589 3.532147 2.810278 2.799477 12 H 2.810282 3.529921 3.081359 1.081404 2.134401 13 H 4.090130 4.586227 3.764549 1.080108 2.127319 14 H 3.405144 4.736595 4.391805 2.112065 1.094460 15 H 2.112065 4.390075 4.734604 3.405148 2.162694 16 H 3.932042 2.123715 1.082693 2.808948 3.102900 6 7 8 9 10 6 C 0.000000 7 H 4.877041 0.000000 8 H 4.481213 2.524039 0.000000 9 H 3.102382 3.099668 1.805797 0.000000 10 H 2.127320 5.429693 4.053898 3.101782 0.000000 11 H 2.134400 4.165969 3.422361 2.920647 1.804419 12 H 2.799477 3.420132 4.163685 3.760016 3.848180 13 H 3.480724 4.054200 5.429903 4.756775 5.169253 14 H 2.162692 5.173162 5.722438 4.337933 4.289289 15 H 1.094460 5.720632 5.171837 3.583560 2.479609 16 H 3.649013 1.805797 3.099669 2.514636 4.756047 11 12 13 14 15 11 H 0.000000 12 H 2.234854 0.000000 13 H 3.848172 1.804424 0.000000 14 H 3.859043 3.097790 2.479608 0.000000 15 H 3.097788 3.859043 4.289294 2.369698 0.000000 16 H 3.761911 2.918875 3.102944 3.585433 4.335598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889141 2.0709491 1.5472483 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6209118970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.715716373371E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-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 -0.000099426 -0.000000311 -0.000053749 2 6 0.000309259 -0.000000743 0.000012301 3 6 0.000309770 0.000001783 0.000011519 4 6 -0.000097859 -0.000000098 -0.000054848 5 6 -0.000228164 -0.000000116 0.000046810 6 6 -0.000225473 -0.000000562 0.000044480 7 1 0.000065052 -0.000000957 -0.000057884 8 1 0.000064967 0.000001131 -0.000057759 9 1 -0.000012688 0.000001200 0.000059278 10 1 -0.000008637 -0.000000057 -0.000004316 11 1 0.000000730 -0.000000183 -0.000011623 12 1 0.000001525 0.000000171 -0.000012280 13 1 -0.000008841 0.000000022 -0.000004116 14 1 -0.000029247 -0.000000065 0.000011899 15 1 -0.000028370 -0.000000018 0.000011146 16 1 -0.000012596 -0.000001198 0.000059144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309770 RMS 0.000085293 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 = 0.0005937174 Magnitude of analytic gradient = 0.0005909243 Magnitude of difference = 0.0000087814 Angle between gradients (degrees)= 0.8053 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001020 at pt 96 Maximum DWI gradient std dev = 0.869118183 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26098 NET REACTION COORDINATE UP TO THIS POINT = 10.44821 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830355 -1.506555 0.633195 2 6 0 2.232464 -0.660324 -0.422592 3 6 0 2.230343 0.667066 -0.423127 4 6 0 -0.834551 1.504051 0.632882 5 6 0 -1.506929 0.731868 -0.224461 6 6 0 -1.503953 -0.736428 -0.225036 7 1 0 2.981381 1.266813 0.073305 8 1 0 2.985414 -1.257262 0.074324 9 1 0 1.475104 -1.255262 -0.918972 10 1 0 -0.856271 -2.585942 0.602804 11 1 0 -0.204682 -1.117802 1.424981 12 1 0 -0.205547 1.117215 1.422978 13 1 0 -0.864854 2.583347 0.603351 14 1 0 -2.126345 1.181622 -1.006751 15 1 0 -2.119887 -1.188072 -1.008979 16 1 0 1.471097 1.259177 -0.920002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.348381 0.000000 3 C 3.899784 1.327392 0.000000 4 C 3.010609 3.899375 3.348026 0.000000 5 C 2.490755 3.995061 3.743109 1.335438 0.000000 6 C 1.335437 3.742410 3.994246 2.490756 1.468299 7 H 4.747038 2.126181 1.081757 3.864032 4.529873 8 H 3.864528 1.081755 2.126177 4.746470 4.922099 9 H 2.790611 1.083484 2.124051 3.918745 3.650144 10 H 1.080126 3.781498 4.600193 4.090161 3.480745 11 H 1.081444 3.092328 3.539859 2.810386 2.799604 12 H 2.810394 3.536901 3.089385 1.081453 2.134512 13 H 4.090157 4.600798 3.782332 1.080126 2.127324 14 H 3.405188 4.767937 4.425620 2.112129 1.094501 15 H 2.112122 4.423272 4.765423 3.405191 2.162720 16 H 3.918976 2.124048 1.083483 2.790596 3.103300 6 7 8 9 10 6 C 0.000000 7 H 4.921402 0.000000 8 H 4.529382 2.524079 0.000000 9 H 3.102502 3.100700 1.807671 0.000000 10 H 2.127325 5.463667 4.099174 3.085745 0.000000 11 H 2.134504 4.202905 3.467050 2.886986 1.804434 12 H 2.799608 3.464174 4.199910 3.733358 3.848312 13 H 3.480744 4.099723 5.463947 4.746345 5.169297 14 H 2.162722 5.221364 5.766018 4.349315 4.289323 15 H 1.094497 5.763743 5.219429 3.596746 2.479639 16 H 3.649156 1.807671 3.100695 2.514442 4.745579 11 12 13 14 15 11 H 0.000000 12 H 2.235018 0.000000 13 H 3.848300 1.804444 0.000000 14 H 3.859205 3.097934 2.479641 0.000000 15 H 3.097921 3.859205 4.289326 2.369704 0.000000 16 H 3.735935 2.884587 3.087183 3.599323 4.346506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0995957 2.0443589 1.5308572 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4599718491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000408 0.000001 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715162459203E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-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=9.12D-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=1.51D-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 -0.000109909 0.000016770 -0.000057321 2 6 0.000292425 -0.000245353 0.000010617 3 6 0.000293086 0.000246349 0.000009831 4 6 -0.000108521 -0.000018875 -0.000059525 5 6 -0.000196630 0.000016129 0.000056615 6 6 -0.000193976 -0.000014774 0.000052536 7 1 -0.000246566 -0.000169406 -0.000254645 8 1 -0.000246564 0.000167569 -0.000254129 9 1 0.000293129 0.000163284 0.000250762 10 1 -0.000008540 0.000001034 -0.000003764 11 1 -0.000009182 -0.000001879 -0.000018713 12 1 -0.000009613 0.000002392 -0.000021294 13 1 -0.000008662 -0.000001213 -0.000003338 14 1 -0.000016625 -0.000003236 0.000022476 15 1 -0.000016906 0.000002440 0.000019761 16 1 0.000293054 -0.000161231 0.000250131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293129 RMS 0.000149088 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 = 0.000000675 at pt 128 Maximum DWI gradient std dev = 0.573583366 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 -0.830285 -1.506557 0.633269 2 6 0 2.231963 -0.660325 -0.422476 3 6 0 2.229841 0.667066 -0.423011 4 6 0 -0.834486 1.504053 0.632959 5 6 0 -1.506459 0.731869 -0.224664 6 6 0 -1.503491 -0.736428 -0.225235 7 1 0 2.981655 1.266799 0.070663 8 1 0 2.985690 -1.257253 0.071682 9 1 0 1.473851 -1.255254 -0.916155 10 1 0 -0.856174 -2.585945 0.602850 11 1 0 -0.205016 -1.117809 1.425350 12 1 0 -0.205909 1.117221 1.423365 13 1 0 -0.864750 2.583351 0.603392 14 1 0 -2.125484 1.181624 -1.007229 15 1 0 -2.119056 -1.188072 -1.009439 16 1 0 1.469843 1.259171 -0.917186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.347845 0.000000 3 C 3.899324 1.327392 0.000000 4 C 3.010613 3.898921 3.347495 0.000000 5 C 2.490745 3.994137 3.742122 1.335415 0.000000 6 C 1.335416 3.741432 3.993329 2.490747 1.468300 7 H 4.747517 2.125801 1.081027 3.864635 4.529519 8 H 3.865125 1.081027 2.125801 4.746956 4.921771 9 H 2.787994 1.082771 2.123682 3.916880 3.648160 10 H 1.080127 3.780991 4.599778 4.090167 3.480739 11 H 1.081425 3.092349 3.539879 2.810387 2.799573 12 H 2.810393 3.536950 3.089437 1.081429 2.134462 13 H 4.090162 4.600377 3.781818 1.080127 2.127312 14 H 3.405157 4.766766 4.424357 2.112073 1.094477 15 H 2.112073 4.422036 4.764277 3.405162 2.162711 16 H 3.917110 2.123683 1.082772 2.787983 3.100969 6 7 8 9 10 6 C 0.000000 7 H 4.921078 0.000000 8 H 4.529036 2.524055 0.000000 9 H 3.100181 3.099683 1.805958 0.000000 10 H 2.127313 5.464046 4.099693 3.083364 0.000000 11 H 2.134461 4.204332 3.468785 2.884465 1.804422 12 H 2.799574 3.465940 4.201366 3.731432 3.848315 13 H 3.480739 4.100237 5.464324 4.744784 5.169303 14 H 2.162709 5.220343 5.765091 4.347630 4.289298 15 H 1.094476 5.762835 5.218433 3.594746 2.479596 16 H 3.647181 1.805957 3.099684 2.514429 4.744027 11 12 13 14 15 11 H 0.000000 12 H 2.235031 0.000000 13 H 3.848304 1.804429 0.000000 14 H 3.859149 3.097854 2.479595 0.000000 15 H 3.097852 3.859150 4.289305 2.369705 0.000000 16 H 3.733988 2.882096 3.084791 3.597290 4.344848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997259 2.0452393 1.5313312 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4722002984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.715149880370E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104481 -0.000000289 -0.000039957 2 6 0.000295286 -0.000000711 0.000003169 3 6 0.000296061 0.000001762 0.000001967 4 6 -0.000102513 -0.000000192 -0.000041288 5 6 -0.000208445 -0.000000119 0.000042517 6 6 -0.000205032 -0.000000493 0.000039526 7 1 0.000055916 -0.000000934 -0.000051836 8 1 0.000055788 0.000001078 -0.000051644 9 1 -0.000005943 0.000001107 0.000051725 10 1 -0.000008886 -0.000000052 -0.000003314 11 1 -0.000001734 -0.000000171 -0.000008931 12 1 -0.000000727 0.000000143 -0.000009762 13 1 -0.000009146 0.000000010 -0.000003052 14 1 -0.000025726 -0.000000047 0.000010160 15 1 -0.000024613 -0.000000021 0.000009201 16 1 -0.000005807 -0.000001073 0.000051520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296061 RMS 0.000080008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005564128 Magnitude of analytic gradient = 0.0005543116 Magnitude of difference = 0.0000076907 Angle between gradients (degrees)= 0.7633 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000832 at pt 120 Maximum DWI gradient std dev = 0.854608521 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26097 NET REACTION COORDINATE UP TO THIS POINT = 10.70918 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836605 -1.506572 0.631204 2 6 0 2.249387 -0.660287 -0.422604 3 6 0 2.247323 0.667092 -0.423227 4 6 0 -0.840666 1.504037 0.630802 5 6 0 -1.518636 0.731856 -0.222106 6 6 0 -1.515425 -0.736451 -0.222887 7 1 0 3.018680 1.266862 0.040812 8 1 0 3.022606 -1.257212 0.041997 9 1 0 1.471903 -1.255165 -0.886881 10 1 0 -0.862545 -2.585977 0.600795 11 1 0 -0.206621 -1.117899 1.419618 12 1 0 -0.206659 1.117284 1.416948 13 1 0 -0.871340 2.583349 0.601558 14 1 0 -2.143274 1.181609 -1.000249 15 1 0 -2.135902 -1.188099 -1.003251 16 1 0 1.468009 1.259110 -0.888086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.368985 0.000000 3 C 3.917557 1.327381 0.000000 4 C 3.010613 3.916937 3.368550 0.000000 5 C 2.490756 4.021972 3.771881 1.335425 0.000000 6 C 1.335423 3.770876 4.020988 2.490758 1.468311 7 H 4.785783 2.126139 1.081687 3.911379 4.576307 8 H 3.911886 1.081684 2.126134 4.784982 4.964778 9 H 2.774346 1.083473 2.123988 3.906985 3.651507 10 H 1.080144 3.799967 4.615448 4.090183 3.480752 11 H 1.081455 3.104057 3.550227 2.810479 2.799685 12 H 2.810489 3.546248 3.100152 1.081466 2.134558 13 H 4.090177 4.616170 3.801090 1.080144 2.127308 14 H 3.405193 4.798096 4.458141 2.112125 1.094512 15 H 2.112117 4.454941 4.794874 3.405196 2.162737 16 H 3.907491 2.123984 1.083470 2.774345 3.105088 6 7 8 9 10 6 C 0.000000 7 H 4.963961 0.000000 8 H 4.575487 2.524077 0.000000 9 H 3.103882 3.100605 1.807622 0.000000 10 H 2.127310 5.497441 4.143943 3.071463 0.000000 11 H 2.134548 4.241551 3.513567 2.855910 1.804428 12 H 2.799689 3.509834 4.237555 3.708600 3.848432 13 H 3.480752 4.144856 5.497803 4.737133 5.169334 14 H 2.162739 5.266577 5.806930 4.361218 4.289325 15 H 1.094506 5.804017 5.263793 3.610304 2.479609 16 H 3.650429 1.807620 3.100597 2.514278 4.736343 11 12 13 14 15 11 H 0.000000 12 H 2.235184 0.000000 13 H 3.848417 1.804442 0.000000 14 H 3.859290 3.097976 2.479612 0.000000 15 H 3.097958 3.859291 4.289330 2.369722 0.000000 16 H 3.712150 2.852685 3.073305 3.613855 4.357782 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1093870 2.0179321 1.5146527 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3014513430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000407 0.000001 -0.000057 Rot= 1.000000 -0.000001 -0.000244 -0.000001 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) = 0.714647392753E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-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 -0.000109680 0.000012355 -0.000041211 2 6 0.000273945 -0.000218640 0.000002118 3 6 0.000275483 0.000219661 0.000000998 4 6 -0.000107871 -0.000014934 -0.000043983 5 6 -0.000178076 0.000012646 0.000048826 6 6 -0.000174603 -0.000010778 0.000043544 7 1 -0.000229423 -0.000151157 -0.000215227 8 1 -0.000229005 0.000148921 -0.000214405 9 1 0.000272856 0.000145725 0.000211226 10 1 -0.000008555 0.000000783 -0.000002895 11 1 -0.000008970 -0.000001253 -0.000013441 12 1 -0.000009422 0.000001875 -0.000016665 13 1 -0.000008725 -0.000000992 -0.000002342 14 1 -0.000015012 -0.000002626 0.000018303 15 1 -0.000015288 0.000001665 0.000014884 16 1 0.000272346 -0.000143252 0.000210269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275483 RMS 0.000134230 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 = 0.000000516 at pt 128 Maximum DWI gradient std dev = 0.541533617 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 -0.836531 -1.506576 0.631259 2 6 0 2.248934 -0.660288 -0.422488 3 6 0 2.246869 0.667092 -0.423110 4 6 0 -0.840598 1.504041 0.630861 5 6 0 -1.518221 0.731857 -0.222293 6 6 0 -1.515020 -0.736451 -0.223067 7 1 0 3.018921 1.266848 0.038265 8 1 0 3.022848 -1.257205 0.039450 9 1 0 1.470777 -1.255159 -0.884152 10 1 0 -0.862449 -2.585981 0.600824 11 1 0 -0.206891 -1.117907 1.419933 12 1 0 -0.206965 1.117292 1.417285 13 1 0 -0.871235 2.583354 0.601581 14 1 0 -2.142519 1.181611 -1.000680 15 1 0 -2.135185 -1.188098 -1.003659 16 1 0 1.466883 1.259108 -0.885359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.368483 0.000000 3 C 3.917126 1.327381 0.000000 4 C 3.010619 3.916513 3.368054 0.000000 5 C 2.490750 4.021144 3.770998 1.335407 0.000000 6 C 1.335408 3.770003 4.020169 2.490751 1.468312 7 H 4.786234 2.125800 1.081036 3.911946 4.575999 8 H 3.912446 1.081036 2.125800 4.785443 4.964493 9 H 2.771886 1.082837 2.123659 3.905241 3.649712 10 H 1.080145 3.799495 4.615060 4.090190 3.480748 11 H 1.081442 3.104031 3.550207 2.810486 2.799664 12 H 2.810493 3.546264 3.100167 1.081447 2.134518 13 H 4.090184 4.615776 3.800608 1.080145 2.127299 14 H 3.405169 4.797057 4.457022 2.112081 1.094492 15 H 2.112081 4.453857 4.793867 3.405176 2.162731 16 H 3.905746 2.123661 1.082837 2.771891 3.102981 6 7 8 9 10 6 C 0.000000 7 H 4.963681 0.000000 8 H 4.575188 2.524056 0.000000 9 H 3.101786 3.099698 1.806093 0.000000 10 H 2.127300 5.497799 4.144432 3.069232 0.000000 11 H 2.134516 4.242868 3.515161 2.853457 1.804421 12 H 2.799665 3.511468 4.238910 3.706744 3.848440 13 H 3.480748 4.145338 5.498161 4.735674 5.169342 14 H 2.162729 5.265656 5.806093 4.359740 4.289305 15 H 1.094492 5.803204 5.262904 3.608565 2.479576 16 H 3.648648 1.806091 3.099699 2.514271 4.734895 11 12 13 14 15 11 H 0.000000 12 H 2.235200 0.000000 13 H 3.848426 1.804430 0.000000 14 H 3.859249 3.097913 2.479574 0.000000 15 H 3.097909 3.859251 4.289314 2.369722 0.000000 16 H 3.710269 2.850271 3.071060 3.612075 4.356340 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095207 2.0187143 1.5150728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3124721840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.714637321069E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000106578 -0.000000264 -0.000027315 2 6 0.000276858 -0.000000599 -0.000004145 3 6 0.000278007 0.000001688 -0.000005928 4 6 -0.000104000 -0.000000315 -0.000028994 5 6 -0.000187428 -0.000000122 0.000037758 6 6 -0.000182979 -0.000000424 0.000033821 7 1 0.000047808 -0.000000860 -0.000045823 8 1 0.000047620 0.000000974 -0.000045537 9 1 -0.000000973 0.000000990 0.000044533 10 1 -0.000008892 -0.000000046 -0.000002401 11 1 -0.000003824 -0.000000155 -0.000006388 12 1 -0.000002511 0.000000106 -0.000007466 13 1 -0.000009229 -0.000000004 -0.000002050 14 1 -0.000022276 -0.000000029 0.000008479 15 1 -0.000020826 -0.000000022 0.000007225 16 1 -0.000000776 -0.000000918 0.000044230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278007 RMS 0.000074015 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 = 0.0005142594 Magnitude of analytic gradient = 0.0005127897 Magnitude of difference = 0.0000065081 Angle between gradients (degrees)= 0.7074 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000690 at pt 128 Maximum DWI gradient std dev = 0.847663983 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.97018 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843588 -1.506590 0.629752 2 6 0 2.266873 -0.660245 -0.423021 3 6 0 2.264901 0.667125 -0.423787 4 6 0 -0.847446 1.504013 0.629222 5 6 0 -1.530271 0.731845 -0.219797 6 6 0 -1.526715 -0.736474 -0.220882 7 1 0 3.054290 1.266900 0.008725 8 1 0 3.058039 -1.257164 0.010183 9 1 0 1.471519 -1.255071 -0.856026 10 1 0 -0.869416 -2.586011 0.599204 11 1 0 -0.210249 -1.118001 1.415522 12 1 0 -0.209062 1.117336 1.411865 13 1 0 -0.878520 2.583340 0.600292 14 1 0 -2.159510 1.181605 -0.994233 15 1 0 -2.150788 -1.188124 -0.998384 16 1 0 1.467809 1.259080 -0.857517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.391106 0.000000 3 C 3.936711 1.327372 0.000000 4 C 3.010606 3.935761 3.390563 0.000000 5 C 2.490754 4.049385 3.801201 1.335412 0.000000 6 C 1.335410 3.799734 4.048162 2.490756 1.468323 7 H 4.824042 2.126105 1.081634 3.957877 4.621332 8 H 3.958381 1.081629 2.126096 4.822875 5.006160 9 H 2.762339 1.083466 2.123941 3.898218 3.655593 10 H 1.080162 3.819662 4.631776 4.090193 3.480755 11 H 1.081459 3.118639 3.563159 2.810560 2.799759 12 H 2.810572 3.557647 3.113326 1.081473 2.134600 13 H 4.090185 4.632657 3.821219 1.080161 2.127289 14 H 3.405198 4.828205 4.490603 2.112123 1.094522 15 H 2.112113 4.486137 4.823943 3.405202 2.162757 16 H 3.899162 2.123935 1.083461 2.762389 3.110169 6 7 8 9 10 6 C 0.000000 7 H 5.005181 0.000000 8 H 4.620008 2.524067 0.000000 9 H 3.108336 3.100532 1.807587 0.000000 10 H 2.127292 5.530737 4.187802 3.060893 0.000000 11 H 2.134587 4.280660 3.560345 2.829675 1.804419 12 H 2.799765 3.555368 4.275151 3.687275 3.848540 13 H 3.480754 4.189267 5.531202 4.730427 5.169359 14 H 2.162760 5.310077 5.846304 4.375028 4.289326 15 H 1.094515 5.842453 5.306021 3.625721 2.479575 16 H 3.654410 1.807584 3.100519 2.514155 4.729628 11 12 13 14 15 11 H 0.000000 12 H 2.235340 0.000000 13 H 3.848520 1.804437 0.000000 14 H 3.859369 3.098013 2.479578 0.000000 15 H 3.097991 3.859371 4.289332 2.369749 0.000000 16 H 3.692303 2.825258 3.063353 3.630722 4.370686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181239 1.9909899 1.4982629 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1338373348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000401 0.000001 -0.000055 Rot= 1.000000 -0.000001 -0.000219 -0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714185677878E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-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 -0.000106386 0.000008244 -0.000027132 2 6 0.000251044 -0.000197105 -0.000004000 3 6 0.000253849 0.000198196 -0.000005614 4 6 -0.000103879 -0.000011470 -0.000030756 5 6 -0.000158854 0.000009591 0.000041284 6 6 -0.000154110 -0.000007064 0.000034240 7 1 -0.000215529 -0.000136579 -0.000183293 8 1 -0.000214498 0.000133667 -0.000182043 9 1 0.000255384 0.000131913 0.000179432 10 1 -0.000008290 0.000000556 -0.000002173 11 1 -0.000008523 -0.000000714 -0.000008718 12 1 -0.000008938 0.000001473 -0.000012833 13 1 -0.000008532 -0.000000802 -0.000001442 14 1 -0.000013383 -0.000002143 0.000014715 15 1 -0.000013590 0.000000965 0.000010315 16 1 0.000254234 -0.000128728 0.000178019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255384 RMS 0.000121304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.579717587 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 -0.843512 -1.506594 0.629795 2 6 0 2.266461 -0.660246 -0.422906 3 6 0 2.264488 0.667125 -0.423672 4 6 0 -0.847379 1.504018 0.629269 5 6 0 -1.529899 0.731845 -0.219969 6 6 0 -1.526356 -0.736474 -0.221046 7 1 0 3.054486 1.266886 0.006270 8 1 0 3.058236 -1.257160 0.007728 9 1 0 1.470518 -1.255066 -0.853389 10 1 0 -0.869322 -2.586016 0.599222 11 1 0 -0.210465 -1.118011 1.415792 12 1 0 -0.209327 1.117345 1.412166 13 1 0 -0.878415 2.583345 0.600302 14 1 0 -2.158837 1.181606 -0.994629 15 1 0 -2.150167 -1.188122 -0.998747 16 1 0 1.466807 1.259083 -0.854882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.390636 0.000000 3 C 3.936307 1.327373 0.000000 4 C 3.010614 3.935366 3.390102 0.000000 5 C 2.490750 4.048636 3.800403 1.335399 0.000000 6 C 1.335400 3.798950 4.047425 2.490752 1.468324 7 H 4.824455 2.125797 1.081046 3.958397 4.621044 8 H 3.958892 1.081046 2.125797 4.823302 5.005894 9 H 2.760043 1.082890 2.123644 3.896596 3.653976 10 H 1.080163 3.819224 4.631415 4.090202 3.480752 11 H 1.081451 3.118577 3.563107 2.810571 2.799748 12 H 2.810579 3.557646 3.113320 1.081459 2.134570 13 H 4.090195 4.632287 3.820768 1.080162 2.127282 14 H 3.405180 4.827271 4.489598 2.112088 1.094507 15 H 2.112089 4.485180 4.823052 3.405189 2.162753 16 H 3.897539 2.123646 1.082890 2.760101 3.108271 6 7 8 9 10 6 C 0.000000 7 H 5.004921 0.000000 8 H 4.619734 2.524049 0.000000 9 H 3.106453 3.099711 1.806206 0.000000 10 H 2.127284 5.531068 4.188250 3.058817 0.000000 11 H 2.134567 4.281868 3.561800 2.827309 1.804416 12 H 2.799749 3.556878 4.276411 3.685506 3.848552 13 H 3.480752 4.189708 5.531532 4.729070 5.169369 14 H 2.162751 5.309220 5.845525 4.373732 4.289310 15 H 1.094506 5.841707 5.305207 3.624219 2.479551 16 H 3.652810 1.806203 3.099713 2.514152 4.728287 11 12 13 14 15 11 H 0.000000 12 H 2.235359 0.000000 13 H 3.848534 1.804427 0.000000 14 H 3.859342 3.097964 2.479548 0.000000 15 H 3.097960 3.859345 4.289321 2.369748 0.000000 16 H 3.690499 2.822946 3.061258 3.629164 4.369441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182536 1.9916883 1.4986382 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1438140184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.714177372695E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105406 -0.000000281 -0.000016563 2 6 0.000254243 -0.000000466 -0.000009072 3 6 0.000255936 0.000001642 -0.000011687 4 6 -0.000101878 -0.000000440 -0.000018787 5 6 -0.000165943 -0.000000127 0.000032921 6 6 -0.000159952 -0.000000360 0.000027582 7 1 0.000040749 -0.000000793 -0.000040496 8 1 0.000040474 0.000000872 -0.000040076 9 1 0.000002265 0.000000902 0.000038409 10 1 -0.000008614 -0.000000043 -0.000001655 11 1 -0.000005476 -0.000000146 -0.000004101 12 1 -0.000003697 0.000000070 -0.000005554 13 1 -0.000009064 -0.000000018 -0.000001172 14 1 -0.000019072 -0.000000013 0.000006990 15 1 -0.000017115 -0.000000017 0.000005294 16 1 0.000002551 -0.000000779 0.000037968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255936 RMS 0.000067378 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 = 0.0004678425 Magnitude of analytic gradient = 0.0004668077 Magnitude of difference = 0.0000055982 Angle between gradients (degrees)= 0.6745 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 128 Maximum DWI gradient std dev = 0.859993622 at pt 119 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 11.23126 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851243 -1.506614 0.628841 2 6 0 2.284732 -0.660195 -0.423769 3 6 0 2.282917 0.667169 -0.424773 4 6 0 -0.854781 1.503976 0.628112 5 6 0 -1.541779 0.731832 -0.217537 6 6 0 -1.537687 -0.736497 -0.219099 7 1 0 3.088492 1.266925 -0.023271 8 1 0 3.091945 -1.257124 -0.021363 9 1 0 1.473321 -1.254962 -0.825979 10 1 0 -0.876768 -2.586050 0.597982 11 1 0 -0.215619 -1.118117 1.412807 12 1 0 -0.212520 1.117367 1.407615 13 1 0 -0.886346 2.583316 0.599581 14 1 0 -2.175117 1.181610 -0.988630 15 1 0 -2.164296 -1.188142 -0.994574 16 1 0 1.469919 1.259096 -0.827942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.414492 0.000000 3 C 3.957069 1.327366 0.000000 4 C 3.010592 3.955583 3.413790 0.000000 5 C 2.490750 4.077066 3.830852 1.335401 0.000000 6 C 1.335398 3.828655 4.075486 2.490752 1.468335 7 H 4.862024 2.126081 1.081602 4.003735 4.665134 8 H 4.004215 1.081594 2.126068 4.860261 5.046368 9 H 2.753803 1.083471 2.123911 3.891809 3.661746 10 H 1.080178 3.840309 4.648985 4.090196 3.480754 11 H 1.081458 3.135995 3.578635 2.810632 2.799828 12 H 2.810646 3.570709 3.128503 1.081476 2.134640 13 H 4.090185 4.650091 3.842545 1.080178 2.127267 14 H 3.405202 4.858144 4.522902 2.112123 1.094533 15 H 2.112110 4.516458 4.852273 3.405208 2.162779 16 H 3.893476 2.123901 1.083461 2.753959 3.117840 6 7 8 9 10 6 C 0.000000 7 H 5.045154 0.000000 8 H 4.663007 2.524052 0.000000 9 H 3.115008 3.100489 1.807583 0.000000 10 H 2.127271 5.563690 4.230876 3.053256 0.000000 11 H 2.134623 4.320636 3.607789 2.807741 1.804407 12 H 2.799835 3.600900 4.312733 3.668644 3.848639 13 H 3.480752 4.233222 5.564292 4.725741 5.169374 14 H 2.162782 5.352081 5.884298 4.390266 4.289325 15 H 1.094524 5.878993 5.346023 3.642134 2.479538 16 H 3.660433 1.807577 3.100467 2.514061 4.724969 11 12 13 14 15 11 H 0.000000 12 H 2.235492 0.000000 13 H 3.848613 1.804430 0.000000 14 H 3.859441 3.098049 2.479541 0.000000 15 H 3.098020 3.859445 4.289333 2.369784 0.000000 16 H 3.676022 2.801500 3.056692 3.649398 4.384547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258264 1.9638533 1.4818498 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9595835600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000393 0.000001 -0.000052 Rot= 1.000000 -0.000002 -0.000199 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.713775383518E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-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=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-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 -0.000100658 0.000004572 -0.000015279 2 6 0.000224710 -0.000182441 -0.000007692 3 6 0.000229518 0.000183678 -0.000010053 4 6 -0.000096967 -0.000008710 -0.000020235 5 6 -0.000139683 0.000007150 0.000034577 6 6 -0.000132869 -0.000003763 0.000024830 7 1 -0.000208278 -0.000127028 -0.000159268 8 1 -0.000206258 0.000122924 -0.000157370 9 1 0.000244157 0.000123037 0.000155661 10 1 -0.000007762 0.000000378 -0.000001627 11 1 -0.000008022 -0.000000287 -0.000004599 12 1 -0.000008263 0.000001215 -0.000009987 13 1 -0.000008127 -0.000000671 -0.000000631 14 1 -0.000011736 -0.000001845 0.000011971 15 1 -0.000011725 0.000000382 0.000006147 16 1 0.000241962 -0.000118591 0.000153555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244157 RMS 0.000111148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575078942 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 -0.851162 -1.506619 0.628875 2 6 0 2.284342 -0.660196 -0.423656 3 6 0 2.282525 0.667168 -0.424660 4 6 0 -0.854713 1.503981 0.628154 5 6 0 -1.541430 0.731832 -0.217703 6 6 0 -1.537357 -0.736496 -0.219252 7 1 0 3.088636 1.266909 -0.025686 8 1 0 3.092091 -1.257124 -0.023777 9 1 0 1.472413 -1.254955 -0.823382 10 1 0 -0.876676 -2.586055 0.597996 11 1 0 -0.215791 -1.118129 1.413045 12 1 0 -0.212765 1.117377 1.407903 13 1 0 -0.886238 2.583322 0.599582 14 1 0 -2.174483 1.181610 -0.989013 15 1 0 -2.163740 -1.188140 -0.994904 16 1 0 1.469009 1.259103 -0.825346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.414035 0.000000 3 C 3.956675 1.327366 0.000000 4 C 3.010602 3.955203 3.413347 0.000000 5 C 2.490748 4.076358 3.830098 1.335391 0.000000 6 C 1.335392 3.827922 4.074796 2.490751 1.468335 7 H 4.862398 2.125794 1.081057 4.004211 4.664835 8 H 4.004678 1.081057 2.125795 4.860656 5.046095 9 H 2.751615 1.082935 2.123633 3.890270 3.660249 10 H 1.080179 3.839888 4.648638 4.090206 3.480752 11 H 1.081454 3.135895 3.578551 2.810647 2.799824 12 H 2.810656 3.570703 3.128490 1.081465 2.134617 13 H 4.090195 4.649731 3.842106 1.080179 2.127262 14 H 3.405189 4.857263 4.521954 2.112096 1.094521 15 H 2.112096 4.515582 4.851455 3.405200 2.162778 16 H 3.891936 2.123636 1.082934 2.751783 3.116085 6 7 8 9 10 6 C 0.000000 7 H 5.044890 0.000000 8 H 4.662730 2.524036 0.000000 9 H 3.113276 3.099724 1.806302 0.000000 10 H 2.127266 5.563992 4.231285 3.051289 0.000000 11 H 2.134613 4.321758 3.609136 2.805416 1.804406 12 H 2.799826 3.602330 4.313935 3.666935 3.848654 13 H 3.480752 4.233618 5.564593 4.724450 5.169385 14 H 2.162774 5.351233 5.883528 4.389092 4.289312 15 H 1.094520 5.878274 5.345241 3.640809 2.479522 16 H 3.658962 1.806297 3.099726 2.514060 4.723704 11 12 13 14 15 11 H 0.000000 12 H 2.235514 0.000000 13 H 3.848630 1.804422 0.000000 14 H 3.859425 3.098011 2.479518 0.000000 15 H 3.098004 3.859429 4.289327 2.369782 0.000000 16 H 3.674258 2.799258 3.054695 3.647989 4.383447 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259474 1.9645016 1.4821995 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9688904163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.713768144612E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101618 -0.000000375 -0.000007659 2 6 0.000228550 -0.000000348 -0.000011733 3 6 0.000231094 0.000001707 -0.000015599 4 6 -0.000096564 -0.000000571 -0.000010775 5 6 -0.000144873 -0.000000132 0.000028450 6 6 -0.000136453 -0.000000309 0.000020908 7 1 0.000034539 -0.000000779 -0.000036021 8 1 0.000034128 0.000000812 -0.000035398 9 1 0.000004174 0.000000887 0.000033466 10 1 -0.000008081 -0.000000047 -0.000001096 11 1 -0.000006790 -0.000000151 -0.000002040 12 1 -0.000004274 0.000000036 -0.000004087 13 1 -0.000008704 -0.000000033 -0.000000415 14 1 -0.000016242 -0.000000003 0.000005787 15 1 -0.000013483 -0.000000007 0.000003396 16 1 0.000004598 -0.000000687 0.000032816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231094 RMS 0.000060306 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 = 0.0004186062 Magnitude of analytic gradient = 0.0004178138 Magnitude of difference = 0.0000051418 Angle between gradients (degrees)= 0.6960 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.866941674 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 11.49237 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001472 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 -0.333382 -1.405693 0.509500 2 6 0 1.467861 -0.696082 -0.243072 3 6 0 1.465738 0.700339 -0.243551 4 6 0 -0.337975 1.404858 0.509548 5 6 0 -1.236404 0.697864 -0.283059 6 6 0 -1.234158 -0.701610 -0.283167 7 1 0 2.018822 1.247689 0.510104 8 1 0 2.022954 -1.241024 0.510879 9 1 0 1.331350 -1.238790 -1.171239 10 1 0 -0.230030 -2.477632 0.401925 11 1 0 -0.049342 -1.043810 1.493607 12 1 0 -0.052319 1.043816 1.493486 13 1 0 -0.237962 2.477107 0.402046 14 1 0 -1.827133 1.222804 -1.033036 15 1 0 -1.822942 -1.228371 -1.033369 16 1 0 1.327040 1.242073 -1.171936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.077110 0.000000 3 C 2.870416 1.396423 0.000000 4 C 2.810555 2.870789 2.077712 0.000000 5 C 2.422509 3.042652 2.702432 1.391130 0.000000 6 C 1.391205 2.702322 3.042445 2.422550 1.399475 7 H 3.545885 2.156172 1.083277 2.362032 3.395278 8 H 2.362084 1.083297 2.156048 3.546079 3.874666 9 H 2.371513 1.083817 2.153807 3.549728 3.336593 10 H 1.082270 2.544164 3.659476 3.885481 3.400848 11 H 1.086326 2.332139 2.890543 2.654742 2.756644 12 H 2.654679 2.890299 2.332331 1.086317 2.162834 13 H 3.885458 3.659936 2.544856 1.082255 2.152199 14 H 3.394069 3.893989 3.426260 2.151813 1.089490 15 H 2.151901 3.425972 3.893475 3.394055 2.148807 16 H 3.548928 2.153849 1.083795 2.371953 2.767220 6 7 8 9 10 6 C 0.000000 7 H 3.874394 0.000000 8 H 3.395624 2.488716 0.000000 9 H 2.767502 3.079303 1.818748 0.000000 10 H 2.152180 4.352821 2.572355 2.539189 0.000000 11 H 2.162826 3.239683 2.301968 3.007612 1.811150 12 H 2.756765 2.301789 3.239254 3.771683 3.691028 13 H 3.400906 2.572201 4.352939 4.329648 4.954745 14 H 2.148788 4.144064 4.824655 4.006815 4.278210 15 H 1.089470 4.824140 4.144367 3.157321 2.481550 16 H 3.335798 1.818749 3.079274 2.480867 4.328707 11 12 13 14 15 11 H 0.000000 12 H 2.087628 0.000000 13 H 3.691061 1.811084 0.000000 14 H 3.831710 3.092784 2.481572 0.000000 15 H 3.092786 3.831831 4.278217 2.451179 0.000000 16 H 3.771578 3.007725 2.540070 3.157289 4.005581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151315 3.9047756 2.4738581 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1658134978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.002124 -0.000001 0.000323 Rot= 0.999953 -0.000006 0.009667 0.000005 Ang= -1.11 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) = 0.111541201215 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015836129 0.003715312 -0.003258289 2 6 -0.014027367 -0.008180146 0.005664821 3 6 -0.014078644 0.008152280 0.005681974 4 6 0.015870380 -0.003661667 -0.003232136 5 6 -0.002144214 -0.005791257 -0.002615531 6 6 -0.002110390 0.005782145 -0.002587709 7 1 0.000816419 -0.000330118 -0.000482630 8 1 0.000799010 0.000321851 -0.000477399 9 1 0.000867023 0.000320022 -0.000227407 10 1 0.000250261 0.000203167 -0.000171314 11 1 -0.001154515 -0.000433100 0.000485781 12 1 -0.001158626 0.000425999 0.000485392 13 1 0.000249437 -0.000203559 -0.000180560 14 1 -0.000439158 0.000178929 0.000568252 15 1 -0.000446379 -0.000183048 0.000575706 16 1 0.000870632 -0.000316810 -0.000228951 ------------------------------------------------------------------- Cartesian Forces: Max 0.015870380 RMS 0.005086551 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 = 0.000024293 at pt 41 Maximum DWI gradient std dev = 0.028717552 at pt 32 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.26126 # 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 -0.316123 -1.401655 0.505692 2 6 0 1.452461 -0.704759 -0.236818 3 6 0 1.450292 0.708981 -0.237280 4 6 0 -0.320693 1.400867 0.505746 5 6 0 -1.238677 0.691658 -0.285855 6 6 0 -1.236422 -0.695408 -0.285947 7 1 0 2.030796 1.244306 0.504703 8 1 0 2.034767 -1.237680 0.505514 9 1 0 1.342820 -1.235472 -1.175703 10 1 0 -0.227219 -2.475397 0.399773 11 1 0 -0.064118 -1.048969 1.502208 12 1 0 -0.067140 1.048905 1.502105 13 1 0 -0.235131 2.474864 0.399819 14 1 0 -1.833486 1.225550 -1.025723 15 1 0 -1.829350 -1.231156 -1.025970 16 1 0 1.338532 1.238803 -1.176394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.040803 0.000000 3 C 2.850792 1.413742 0.000000 4 C 2.802525 2.851164 2.041367 0.000000 5 C 2.420664 3.032261 2.689463 1.404387 0.000000 6 C 1.404431 2.689348 3.032013 2.420683 1.387068 7 H 3.536826 2.164066 1.083558 2.356695 3.408791 8 H 2.356602 1.083578 2.163987 3.536964 3.881243 9 H 2.367868 1.084058 2.161732 3.541867 3.342123 10 H 1.082611 2.522248 3.655153 3.878839 3.394609 11 H 1.086709 2.332960 2.899939 2.657154 2.757996 12 H 2.657080 2.899720 2.333154 1.086691 2.167238 13 H 3.878810 3.655582 2.522873 1.082595 2.158026 14 H 3.398504 3.891775 3.416384 2.159786 1.089148 15 H 2.159841 3.416158 3.891300 3.398492 2.143334 16 H 3.541090 2.161762 1.084037 2.368308 2.781085 6 7 8 9 10 6 C 0.000000 7 H 3.881022 0.000000 8 H 3.408980 2.481989 0.000000 9 H 2.781334 3.073496 1.818044 0.000000 10 H 2.158023 4.352682 2.580641 2.546480 0.000000 11 H 2.167210 3.262329 2.331165 3.030753 1.810156 12 H 2.758074 2.331164 3.261851 3.791704 3.696142 13 H 3.394625 2.580639 4.352768 4.328832 4.950268 14 H 2.143323 4.156348 4.834828 4.020950 4.278918 15 H 1.089139 4.834419 4.156547 3.175704 2.479456 16 H 3.341325 1.818061 3.073520 2.474279 4.327951 11 12 13 14 15 11 H 0.000000 12 H 2.097876 0.000000 13 H 3.696202 1.810143 0.000000 14 H 3.833345 3.088866 2.479454 0.000000 15 H 3.088838 3.833435 4.278901 2.456710 0.000000 16 H 3.791601 3.030896 2.547294 3.175622 4.019801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4261844 3.9385137 2.4889073 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2422400767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000204 -0.000002 0.000166 Rot= 1.000000 0.000001 -0.000053 0.000001 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) = 0.107275161941 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.61D-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=2.60D-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 0.032945199 0.007910279 -0.007442070 2 6 -0.029507859 -0.016331290 0.012095272 3 6 -0.029560442 0.016251844 0.012107842 4 6 0.032967768 -0.007815920 -0.007444417 5 6 -0.004028370 -0.010481551 -0.005173852 6 6 -0.004046803 0.010471335 -0.005164616 7 1 0.001767578 -0.000648512 -0.000962286 8 1 0.001758286 0.000649362 -0.000959705 9 1 0.001767140 0.000641189 -0.000543710 10 1 0.000484786 0.000406930 -0.000360652 11 1 -0.002355392 -0.000880062 0.001119829 12 1 -0.002360092 0.000871441 0.001121502 13 1 0.000489287 -0.000406937 -0.000364673 14 1 -0.001043429 0.000450263 0.001254165 15 1 -0.001045425 -0.000454692 0.001259385 16 1 0.001767765 -0.000633679 -0.000542013 ------------------------------------------------------------------- Cartesian Forces: Max 0.032967768 RMS 0.010526833 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 = 0.000013531 at pt 17 Maximum DWI gradient std dev = 0.010511524 at pt 26 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 0.52250 # 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 -0.298755 -1.397538 0.501662 2 6 0 1.436876 -0.713301 -0.230390 3 6 0 1.434680 0.717480 -0.230846 4 6 0 -0.303313 1.396800 0.501714 5 6 0 -1.240771 0.686298 -0.288581 6 6 0 -1.238527 -0.690053 -0.288670 7 1 0 2.042217 1.240427 0.499049 8 1 0 2.046136 -1.233784 0.499868 9 1 0 1.353711 -1.231602 -1.179512 10 1 0 -0.224223 -2.473058 0.397540 11 1 0 -0.078604 -1.054332 1.509734 12 1 0 -0.081653 1.054215 1.509642 13 1 0 -0.232107 2.472526 0.397566 14 1 0 -1.840421 1.228595 -1.017706 15 1 0 -1.836293 -1.234230 -1.017928 16 1 0 1.349424 1.234980 -1.180194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.004120 0.000000 3 C 2.831019 1.430783 0.000000 4 C 2.794342 2.831388 2.004679 0.000000 5 C 2.419556 3.021929 2.676255 1.417112 0.000000 6 C 1.417155 2.676138 3.021676 2.419563 1.376353 7 H 3.526899 2.171537 1.084123 2.350738 3.421320 8 H 2.350603 1.084148 2.171464 3.527022 3.887432 9 H 2.363161 1.084613 2.169204 3.532810 3.347154 10 H 1.083116 2.500058 3.650529 3.872068 3.389051 11 H 1.087412 2.332598 2.908430 2.659821 2.759413 12 H 2.659746 2.908222 2.332800 1.087390 2.170835 13 H 3.872037 3.650935 2.500653 1.083099 2.163055 14 H 3.403202 3.889923 3.406856 2.167862 1.088709 15 H 2.167912 3.406642 3.889464 3.403183 2.138930 16 H 3.532037 2.169233 1.084590 2.363586 2.793768 6 7 8 9 10 6 C 0.000000 7 H 3.887227 0.000000 8 H 3.421468 2.474215 0.000000 9 H 2.794025 3.066355 1.816528 0.000000 10 H 2.163054 4.351669 2.588590 2.553074 0.000000 11 H 2.170800 3.284096 2.359354 3.052048 1.808580 12 H 2.759485 2.359406 3.283607 3.810090 3.701183 13 H 3.389057 2.588613 4.351734 4.326957 4.945590 14 H 2.138921 4.168400 4.844756 4.035001 4.279866 15 H 1.088701 4.844376 4.168567 3.194095 2.477299 16 H 3.346350 1.816548 3.066400 2.466585 4.326101 11 12 13 14 15 11 H 0.000000 12 H 2.108550 0.000000 13 H 3.701244 1.808578 0.000000 14 H 3.834541 3.084016 2.477303 0.000000 15 H 3.083975 3.834626 4.279845 2.462829 0.000000 16 H 3.809977 3.052192 2.553838 3.193987 4.033872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4374253 3.9733553 2.5037957 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3286276157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.100347533271 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.65D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.25D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046290559 0.011492681 -0.011361611 2 6 -0.041956660 -0.022015794 0.017460026 3 6 -0.042022366 0.021898702 0.017471998 4 6 0.046321472 -0.011358676 -0.011368616 5 6 -0.004962679 -0.012426354 -0.006886381 6 6 -0.004991304 0.012412167 -0.006878538 7 1 0.002376933 -0.000978082 -0.001338469 8 1 0.002366773 0.000982145 -0.001337328 9 1 0.002320736 0.000969703 -0.000666800 10 1 0.000726586 0.000572457 -0.000532944 11 1 -0.003171161 -0.001244515 0.001419562 12 1 -0.003177071 0.001233325 0.001422085 13 1 0.000732955 -0.000571870 -0.000536625 14 1 -0.001587572 0.000711553 0.001897265 15 1 -0.001588376 -0.000717891 0.001901472 16 1 0.002321173 -0.000959551 -0.000665096 ------------------------------------------------------------------- Cartesian Forces: Max 0.046321472 RMS 0.014743924 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 = 0.000021079 at pt 28 Maximum DWI gradient std dev = 0.006489535 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 0.78374 # 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 -0.281294 -1.393143 0.497180 2 6 0 1.420934 -0.721392 -0.223710 3 6 0 1.418714 0.725526 -0.224162 4 6 0 -0.285839 1.392455 0.497229 5 6 0 -1.242510 0.681949 -0.291105 6 6 0 -1.240275 -0.685709 -0.291191 7 1 0 2.052672 1.236017 0.493321 8 1 0 2.056548 -1.229354 0.494144 9 1 0 1.363637 -1.227207 -1.182464 10 1 0 -0.220729 -2.470496 0.395036 11 1 0 -0.092347 -1.059789 1.515994 12 1 0 -0.095421 1.059624 1.515914 13 1 0 -0.228586 2.469967 0.395046 14 1 0 -1.847808 1.231975 -1.008930 15 1 0 -1.843681 -1.237639 -1.009136 16 1 0 1.359352 1.230629 -1.183138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.966853 0.000000 3 C 2.810537 1.446920 0.000000 4 C 2.785602 2.810903 1.967409 0.000000 5 C 2.418953 3.011285 2.662422 1.428814 0.000000 6 C 1.428859 2.662304 3.011031 2.418951 1.367660 7 H 3.515663 2.178227 1.085028 2.343741 3.432279 8 H 2.343574 1.085055 2.178154 3.515775 3.892746 9 H 2.356807 1.085514 2.175901 3.522041 3.351328 10 H 1.083879 2.477352 3.644961 3.864852 3.384189 11 H 1.088488 2.330473 2.915270 2.662485 2.760821 12 H 2.662411 2.915072 2.330685 1.088465 2.173423 13 H 3.864819 3.645346 2.477920 1.083860 2.166993 14 H 3.407870 3.888044 3.397428 2.175779 1.088204 15 H 2.175827 3.397222 3.887599 3.407845 2.135836 16 H 3.521273 2.175932 1.085489 2.357218 2.804721 6 7 8 9 10 6 C 0.000000 7 H 3.892556 0.000000 8 H 3.432396 2.465375 0.000000 9 H 2.804987 3.057859 1.814151 0.000000 10 H 2.166990 4.349282 2.595428 2.558220 0.000000 11 H 2.173383 3.304192 2.385514 3.070764 1.806412 12 H 2.760889 2.385605 3.303696 3.826185 3.705917 13 H 3.384189 2.595463 4.349326 4.323519 4.940470 14 H 2.135827 4.179775 4.854005 4.048589 4.280981 15 H 1.088196 4.853650 4.179917 3.212015 2.474996 16 H 3.350520 1.814177 3.057920 2.457840 4.322687 11 12 13 14 15 11 H 0.000000 12 H 2.119415 0.000000 13 H 3.705977 1.806418 0.000000 14 H 3.835240 3.078214 2.475006 0.000000 15 H 3.078163 3.835324 4.280959 2.469618 0.000000 16 H 3.826063 3.070910 2.558940 3.211889 4.047474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4500940 4.0106271 2.5191523 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4362975093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.915691533413E-01 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.51D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.14D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.12D-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 0.054806670 0.014320529 -0.014776635 2 6 -0.050492072 -0.024547067 0.021342367 3 6 -0.050566238 0.024406517 0.021356547 4 6 0.054849600 -0.014162251 -0.014786581 5 6 -0.004786420 -0.011852474 -0.007528507 6 6 -0.004814240 0.011837390 -0.007521040 7 1 0.002533193 -0.001270073 -0.001560714 8 1 0.002522403 0.001274727 -0.001559813 9 1 0.002452840 0.001258387 -0.000578066 10 1 0.000997840 0.000720984 -0.000701816 11 1 -0.003500341 -0.001466677 0.001367221 12 1 -0.003507342 0.001454586 0.001370107 13 1 0.001005383 -0.000719661 -0.000705411 14 1 -0.001977675 0.000923046 0.002427489 15 1 -0.001977397 -0.000930695 0.002431133 16 1 0.002453797 -0.001247270 -0.000576281 ------------------------------------------------------------------- Cartesian Forces: Max 0.054849600 RMS 0.017443795 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 = 0.000018807 at pt 45 Maximum DWI gradient std dev = 0.004525066 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.04497 # 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 -0.263791 -1.388463 0.492224 2 6 0 1.404660 -0.728955 -0.216783 3 6 0 1.402417 0.733045 -0.217230 4 6 0 -0.268322 1.387826 0.492269 5 6 0 -1.243862 0.678528 -0.293407 6 6 0 -1.241636 -0.682293 -0.293491 7 1 0 2.061852 1.231122 0.487667 8 1 0 2.065688 -1.224442 0.488492 9 1 0 1.372327 -1.222338 -1.184465 10 1 0 -0.216599 -2.467693 0.392194 11 1 0 -0.105043 -1.065228 1.520872 12 1 0 -0.108144 1.065020 1.520803 13 1 0 -0.224427 2.467170 0.392192 14 1 0 -1.855516 1.235655 -0.999408 15 1 0 -1.851386 -1.241349 -0.999602 16 1 0 1.368046 1.225800 -1.185132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.929085 0.000000 3 C 2.789331 1.462002 0.000000 4 C 2.776292 2.789693 1.929635 0.000000 5 C 2.418720 3.000258 2.647936 1.439468 0.000000 6 C 1.439515 2.647819 3.000002 2.418709 1.360823 7 H 3.502979 2.184045 1.086193 2.335441 3.441392 8 H 2.335250 1.086222 2.183971 3.503079 3.896894 9 H 2.348567 1.086683 2.181736 3.509433 3.354358 10 H 1.084883 2.454087 3.638315 3.857165 3.379945 11 H 1.089862 2.326312 2.920141 2.664987 2.762101 12 H 2.664916 2.919953 2.326534 1.089836 2.174992 13 H 3.857131 3.638680 2.454629 1.084863 2.169916 14 H 3.412411 3.885993 3.388000 2.183447 1.087634 15 H 2.183494 3.387801 3.885559 3.412379 2.133946 16 H 3.508673 2.181767 1.086657 2.348963 2.813671 6 7 8 9 10 6 C 0.000000 7 H 3.896716 0.000000 8 H 3.441485 2.455568 0.000000 9 H 2.813944 3.048104 1.810950 0.000000 10 H 2.169912 4.345307 2.600728 2.561532 0.000000 11 H 2.174948 3.322074 2.408990 3.086447 1.803682 12 H 2.762167 2.409117 3.321574 3.839567 3.710200 13 H 3.379940 2.600770 4.345332 4.318326 4.934870 14 H 2.133938 4.190130 4.862280 4.061397 4.282218 15 H 1.087627 4.861946 4.190249 3.229065 2.472559 16 H 3.353548 1.810981 3.048181 2.448142 4.317517 11 12 13 14 15 11 H 0.000000 12 H 2.130250 0.000000 13 H 3.710258 1.803694 0.000000 14 H 3.835366 3.071464 2.472576 0.000000 15 H 3.071404 3.835449 4.282196 2.477007 0.000000 16 H 3.839435 3.086596 2.562210 3.228923 4.060294 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4645521 4.0506323 2.5351317 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5689371908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.816902213366E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.89D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.53D-09 Max=5.87D-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 0.059500606 0.016416332 -0.017615420 2 6 -0.055808775 -0.024796672 0.023960296 3 6 -0.055887744 0.024643349 0.023978091 4 6 0.059556599 -0.016246505 -0.017628453 5 6 -0.003901299 -0.010031690 -0.007431141 6 6 -0.003923972 0.010018162 -0.007424025 7 1 0.002361882 -0.001497628 -0.001639297 8 1 0.002350780 0.001501739 -0.001638509 9 1 0.002277399 0.001483318 -0.000366148 10 1 0.001278224 0.000845626 -0.000863874 11 1 -0.003459651 -0.001564899 0.001102842 12 1 -0.003467384 0.001553166 0.001105792 13 1 0.001286533 -0.000843512 -0.000867387 14 1 -0.002221730 0.001080476 0.002844184 15 1 -0.002220546 -0.001088930 0.002847344 16 1 0.002279078 -0.001472330 -0.000364295 ------------------------------------------------------------------- Cartesian Forces: Max 0.059556599 RMS 0.018981878 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 = 0.000013985 at pt 45 Maximum DWI gradient std dev = 0.003300234 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30621 # 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 -0.246303 -1.383527 0.486803 2 6 0 1.388102 -0.735961 -0.209624 3 6 0 1.385835 0.740006 -0.210066 4 6 0 -0.250815 1.382940 0.486844 5 6 0 -1.244825 0.675899 -0.295487 6 6 0 -1.242605 -0.679667 -0.295569 7 1 0 2.069562 1.225814 0.482232 8 1 0 2.073361 -1.219121 0.483059 9 1 0 1.379594 -1.217059 -1.185500 10 1 0 -0.211752 -2.464656 0.388968 11 1 0 -0.116480 -1.070561 1.524346 12 1 0 -0.119608 1.070314 1.524287 13 1 0 -0.219550 2.464142 0.388954 14 1 0 -1.863439 1.239592 -0.989142 15 1 0 -1.859304 -1.245316 -0.989326 16 1 0 1.375319 1.220557 -1.186161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.890934 0.000000 3 C 2.767470 1.475968 0.000000 4 C 2.766470 2.767825 1.891474 0.000000 5 C 2.418731 2.988817 2.632828 1.449139 0.000000 6 C 1.449187 2.632713 2.988558 2.418711 1.355567 7 H 3.488827 2.188975 1.087551 2.325696 3.448539 8 H 2.325485 1.087581 2.188902 3.488915 3.899691 9 H 2.338343 1.088054 2.186690 3.494991 3.356037 10 H 1.086097 2.430275 3.630563 3.849039 3.376212 11 H 1.091465 2.319995 2.922890 2.667231 2.763164 12 H 2.667163 2.922716 2.320225 1.091439 2.175604 13 H 3.849006 3.630909 2.430789 1.086075 2.171972 14 H 3.416767 3.883681 3.378510 2.190808 1.087010 15 H 2.190852 3.378317 3.883256 3.416730 2.133088 16 H 3.494241 2.186721 1.088027 2.338723 2.820481 6 7 8 9 10 6 C 0.000000 7 H 3.899523 0.000000 8 H 3.448608 2.444938 0.000000 9 H 2.820761 3.037271 1.807044 0.000000 10 H 2.171966 4.339662 2.604218 2.562778 0.000000 11 H 2.175556 3.337383 2.429352 3.098865 1.800462 12 H 2.763228 2.429512 3.336882 3.850017 3.713954 13 H 3.376203 2.604264 4.339668 4.311312 4.928805 14 H 2.133081 4.199241 4.869398 4.073199 4.283540 15 H 1.087003 4.869082 4.199340 3.244956 2.470002 16 H 3.355225 1.807079 3.037365 2.437620 4.310525 11 12 13 14 15 11 H 0.000000 12 H 2.140877 0.000000 13 H 3.714009 1.800479 0.000000 14 H 3.834879 3.063809 2.470028 0.000000 15 H 3.063743 3.834962 4.283518 2.484912 0.000000 16 H 3.849875 3.099017 2.563415 3.244801 4.072108 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4809798 4.0934676 2.5518000 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7282652574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.712460842724E-01 A.U. after 13 cycles NFock= 12 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=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.97D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-09 Max=3.25D-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 0.061439615 0.017795638 -0.019824772 2 6 -0.058649730 -0.023688538 0.025567949 3 6 -0.058731641 0.023530547 0.025590079 4 6 0.061508695 -0.017623496 -0.019841286 5 6 -0.002699693 -0.007928740 -0.006935040 6 6 -0.002716532 0.007917966 -0.006928318 7 1 0.001999358 -0.001654948 -0.001604574 8 1 0.001988348 0.001657980 -0.001603907 9 1 0.001919617 0.001641444 -0.000108794 10 1 0.001542067 0.000937749 -0.001012759 11 1 -0.003183468 -0.001574180 0.000745040 12 1 -0.003191540 0.001563578 0.000747790 13 1 0.001550828 -0.000934908 -0.001016170 14 1 -0.002349896 0.001187475 0.003164448 15 1 -0.002348005 -0.001196323 0.003167153 16 1 0.001921977 -0.001631244 -0.000106840 ------------------------------------------------------------------- Cartesian Forces: Max 0.061508695 RMS 0.019696266 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 = 0.000010176 at pt 45 Maximum DWI gradient std dev = 0.002473467 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.56744 # 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 -0.228877 -1.378382 0.480943 2 6 0 1.371319 -0.742410 -0.202257 3 6 0 1.369029 0.746410 -0.202692 4 6 0 -0.233368 1.377843 0.480979 5 6 0 -1.245413 0.673904 -0.297356 6 6 0 -1.243197 -0.677675 -0.297436 7 1 0 2.075721 1.220170 0.477139 8 1 0 2.079483 -1.213468 0.477969 9 1 0 1.385354 -1.211432 -1.185620 10 1 0 -0.206159 -2.461417 0.385325 11 1 0 -0.126541 -1.075737 1.526471 12 1 0 -0.129696 1.075456 1.526421 13 1 0 -0.213928 2.460913 0.385300 14 1 0 -1.871501 1.243748 -0.978121 15 1 0 -1.867358 -1.249502 -0.978297 16 1 0 1.381088 1.214963 -1.186274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.852525 0.000000 3 C 2.745068 1.488821 0.000000 4 C 2.756229 2.745415 1.853048 0.000000 5 C 2.418878 2.976957 2.617160 1.457934 0.000000 6 C 1.457982 2.617048 2.976695 2.418850 1.351580 7 H 3.473278 2.193053 1.089052 2.314469 3.453720 8 H 2.314245 1.089082 2.192981 3.473353 3.901055 9 H 2.326166 1.089579 2.190790 3.478816 3.356254 10 H 1.087485 2.405967 3.621758 3.840548 3.372883 11 H 1.093249 2.311534 2.923517 2.669179 2.763957 12 H 2.669116 2.923356 2.311769 1.093222 2.175369 13 H 3.840515 3.622086 2.406451 1.087462 2.173335 14 H 3.420913 3.881065 3.368927 2.197825 1.086346 15 H 2.197866 3.368740 3.880648 3.420870 2.133069 16 H 3.478080 2.190820 1.089551 2.326527 2.825142 6 7 8 9 10 6 C 0.000000 7 H 3.900897 0.000000 8 H 3.453770 2.433641 0.000000 9 H 2.825429 3.025569 1.802595 0.000000 10 H 2.173326 4.332377 2.605786 2.561883 0.000000 11 H 2.175318 3.349961 2.446399 3.108002 1.796848 12 H 2.764020 2.446589 3.349462 3.857512 3.717179 13 H 3.372871 2.605834 4.332366 4.302512 4.922336 14 H 2.133064 4.207006 4.875282 4.083879 4.284926 15 H 1.086340 4.874982 4.207085 3.259535 2.467344 16 H 3.355441 1.802633 3.025679 2.426399 4.301749 11 12 13 14 15 11 H 0.000000 12 H 2.151195 0.000000 13 H 3.717230 1.796870 0.000000 14 H 3.833780 3.055312 2.467378 0.000000 15 H 3.055241 3.833864 4.284904 2.493253 0.000000 16 H 3.857361 3.108157 2.562481 3.259370 4.082799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4994140 4.1390887 2.5691567 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9144464659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = 0.606158768470E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.81D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061314023 0.018476342 -0.021372372 2 6 -0.059504757 -0.021816014 0.026330618 3 6 -0.059588892 0.021659819 0.026357388 4 6 0.061395584 -0.018308799 -0.021392777 5 6 -0.001426135 -0.006013367 -0.006252795 6 6 -0.001438122 0.006005725 -0.006246472 7 1 0.001546844 -0.001745181 -0.001486682 8 1 0.001536319 0.001746964 -0.001486164 9 1 0.001475128 0.001738097 0.000143408 10 1 0.001768387 0.000992168 -0.001143896 11 1 -0.002774637 -0.001525703 0.000370190 12 1 -0.002782669 0.001516630 0.000372534 13 1 0.001777353 -0.000988732 -0.001147200 14 1 -0.002389410 0.001249298 0.003403221 15 1 -0.002387030 -0.001258220 0.003405478 16 1 0.001478015 -0.001729027 0.000145522 ------------------------------------------------------------------- Cartesian Forces: Max 0.061395584 RMS 0.019787240 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= -0.0038736257 Current lowest Hessian eigenvalue = 0.0003233203 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007928 at pt 45 Maximum DWI gradient std dev = 0.001965779 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.82868 # 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 -0.211554 -1.373085 0.474678 2 6 0 1.354368 -0.748321 -0.194706 3 6 0 1.352053 0.752278 -0.195133 4 6 0 -0.216020 1.372592 0.474707 5 6 0 -1.245647 0.672396 -0.299035 6 6 0 -1.243433 -0.676169 -0.299113 7 1 0 2.080333 1.214255 0.472487 8 1 0 2.084061 -1.207548 0.473317 9 1 0 1.389607 -1.205503 -1.184913 10 1 0 -0.199826 -2.458021 0.381233 11 1 0 -0.135194 -1.080746 1.527349 12 1 0 -0.138375 1.080437 1.527306 13 1 0 -0.207564 2.457529 0.381197 14 1 0 -1.879663 1.248090 -0.966303 15 1 0 -1.875512 -1.253875 -0.966472 16 1 0 1.385351 1.209062 -1.185559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.813978 0.000000 3 C 2.722256 1.500601 0.000000 4 C 2.745681 2.722592 1.814478 0.000000 5 C 2.419085 2.964692 2.601004 1.465975 0.000000 6 C 1.466022 2.600899 2.964426 2.419049 1.348567 7 H 3.456455 2.196333 1.090656 2.301807 3.457022 8 H 2.301576 1.090686 2.196264 3.456516 3.900983 9 H 2.312151 1.091223 2.194079 3.461062 3.354973 10 H 1.089016 2.381239 3.612000 3.831788 3.369869 11 H 1.095175 2.301037 2.922126 2.670853 2.764469 12 H 2.670796 2.921980 2.301274 1.095148 2.174412 13 H 3.831757 3.612308 2.381689 1.088992 2.174174 14 H 3.424846 3.878141 3.359245 2.204476 1.085655 15 H 2.204513 3.359067 3.877730 3.424797 2.133711 16 H 3.460343 2.194106 1.091195 2.312491 2.827735 6 7 8 9 10 6 C 0.000000 7 H 3.900833 0.000000 8 H 3.457055 2.421806 0.000000 9 H 2.828027 3.013189 1.797776 0.000000 10 H 2.174163 4.323548 2.605437 2.558889 0.000000 11 H 2.174360 3.359810 2.460112 3.113992 1.792943 12 H 2.764530 2.460329 3.359314 3.862174 3.719939 13 H 3.369854 2.605482 4.323520 4.292023 4.915556 14 H 2.133707 4.213411 4.879936 4.093414 4.286370 15 H 1.085649 4.879649 4.213473 3.272775 2.464589 16 H 3.354160 1.797816 3.013316 2.414569 4.291285 11 12 13 14 15 11 H 0.000000 12 H 2.161185 0.000000 13 H 3.719985 1.792969 0.000000 14 H 3.832094 3.046026 2.464632 0.000000 15 H 3.045951 3.832177 4.286348 2.501969 0.000000 16 H 3.862013 3.114149 2.559448 3.272600 4.092345 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5197916 4.1873731 2.5871557 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1266580818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.500944273975E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-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=9.61D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059496816 0.018471226 -0.022231790 2 6 -0.058640168 -0.019501819 0.026332286 3 6 -0.058726185 0.019352872 0.026363656 4 6 0.059589694 -0.018313824 -0.022256380 5 6 -0.000215014 -0.004441116 -0.005496590 6 6 -0.000223722 0.004436504 -0.005490661 7 1 0.001073535 -0.001774442 -0.001311092 8 1 0.001063834 0.001775053 -0.001310767 9 1 0.001011605 0.001780881 0.000360511 10 1 0.001941664 0.001005726 -0.001254286 11 1 -0.002305454 -0.001443793 0.000023875 12 1 -0.002313111 0.001436390 0.000025654 13 1 0.001950616 -0.001001885 -0.001257477 14 1 -0.002360792 0.001270911 0.003569206 15 1 -0.002358138 -0.001279647 0.003571024 16 1 0.001014818 -0.001773037 0.000362833 ------------------------------------------------------------------- Cartesian Forces: Max 0.059589694 RMS 0.019351817 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 = 0.000006791 at pt 67 Maximum DWI gradient std dev = 0.001659701 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.08993 # 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 -0.194372 -1.367697 0.468037 2 6 0 1.337300 -0.753717 -0.186990 3 6 0 1.334960 0.757631 -0.187406 4 6 0 -0.198809 1.367249 0.468058 5 6 0 -1.245547 0.671253 -0.300545 6 6 0 -1.243336 -0.675027 -0.300622 7 1 0 2.083460 1.208114 0.468344 8 1 0 2.087155 -1.201406 0.469175 9 1 0 1.392411 -1.199287 -1.183483 10 1 0 -0.192765 -2.454524 0.376644 11 1 0 -0.142474 -1.085621 1.527101 12 1 0 -0.145681 1.085289 1.527064 13 1 0 -0.200472 2.454046 0.376597 14 1 0 -1.887926 1.252605 -0.953603 15 1 0 -1.883766 -1.258420 -0.953766 16 1 0 1.388166 1.202871 -1.184121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.775401 0.000000 3 C 2.699163 1.511350 0.000000 4 C 2.734950 2.699485 1.775870 0.000000 5 C 2.419299 2.952038 2.584429 1.473370 0.000000 6 C 1.473415 2.584334 2.951768 2.419255 1.346282 7 H 3.438506 2.198863 1.092336 2.287811 3.458569 8 H 2.287580 1.092365 2.198800 3.438550 3.899516 9 H 2.296467 1.092963 2.196587 3.441900 3.352211 10 H 1.090664 2.356167 3.601393 3.822871 3.367108 11 H 1.097214 2.288668 2.918891 2.672325 2.764719 12 H 2.672275 2.918760 2.288901 1.097187 2.172852 13 H 3.822842 3.601682 2.356581 1.090640 2.174639 14 H 3.428581 3.874933 3.349485 2.210741 1.084945 15 H 2.210772 3.349318 3.874527 3.428528 2.134868 16 H 3.441202 2.196610 1.092936 2.296781 2.828386 6 7 8 9 10 6 C 0.000000 7 H 3.899372 0.000000 8 H 3.458588 2.409522 0.000000 9 H 2.828684 3.000277 1.792751 0.000000 10 H 2.174626 4.313296 2.603248 2.553899 0.000000 11 H 2.172799 3.367041 2.470599 3.117059 1.788848 12 H 2.764778 2.470839 3.366550 3.864205 3.722359 13 H 3.367089 2.603288 4.313251 4.279949 4.908576 14 H 2.134865 4.218510 4.883415 4.101857 4.287882 15 H 1.084940 4.883141 4.218557 3.284752 2.461735 16 H 3.351399 1.792791 3.000420 2.402162 4.279237 11 12 13 14 15 11 H 0.000000 12 H 2.170912 0.000000 13 H 3.722400 1.788875 0.000000 14 H 3.829856 3.035971 2.461787 0.000000 15 H 3.035895 3.829939 4.287861 2.511029 0.000000 16 H 3.864037 3.117216 2.554417 3.284569 4.100800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5419948 4.2381733 2.6057253 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3636017456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399403091043E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056150231 0.017777661 -0.022369016 2 6 -0.056161182 -0.016901084 0.025597964 3 6 -0.056248479 0.016764256 0.025633521 4 6 0.056252506 -0.017635156 -0.022397822 5 6 0.000859425 -0.003216898 -0.004719521 6 6 0.000852378 0.003214937 -0.004713960 7 1 0.000625946 -0.001748919 -0.001098214 8 1 0.000617341 0.001748586 -0.001098124 9 1 0.000576180 0.001776563 0.000525711 10 1 0.002050331 0.000976147 -0.001341836 11 1 -0.001826011 -0.001346799 -0.000267423 12 1 -0.001833018 0.001341031 -0.000266309 13 1 0.002059062 -0.000972116 -0.001344901 14 1 -0.002278470 0.001255670 0.003665136 15 1 -0.002275761 -0.001264000 0.003666527 16 1 0.000579521 -0.001769880 0.000528265 ------------------------------------------------------------------- Cartesian Forces: Max 0.056252506 RMS 0.018423005 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 = 0.000006507 at pt 29 Maximum DWI gradient std dev = 0.001488380 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.35119 # 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 -0.177366 -1.362288 0.461041 2 6 0 1.320161 -0.758607 -0.179122 3 6 0 1.317793 0.762480 -0.179527 4 6 0 -0.181770 1.361883 0.461053 5 6 0 -1.245128 0.670377 -0.301906 6 6 0 -1.242919 -0.674151 -0.301981 7 1 0 2.085194 1.201760 0.464768 8 1 0 2.088859 -1.195054 0.465599 9 1 0 1.393863 -1.192761 -1.181436 10 1 0 -0.184976 -2.450989 0.371475 11 1 0 -0.148460 -1.090446 1.525850 12 1 0 -0.151692 1.090095 1.525817 13 1 0 -0.192651 2.450527 0.371416 14 1 0 -1.896340 1.257296 -0.939865 15 1 0 -1.892169 -1.263141 -0.940024 16 1 0 1.389631 1.196369 -1.182063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.736902 0.000000 3 C 2.675906 1.521090 0.000000 4 C 2.724175 2.676210 1.737330 0.000000 5 C 2.419490 2.939010 2.567493 1.480207 0.000000 6 C 1.480249 2.567412 2.938733 2.419440 1.344530 7 H 3.419582 2.200662 1.094069 2.272615 3.458497 8 H 2.272392 1.094097 2.200607 3.419606 3.896712 9 H 2.279305 1.094785 2.198312 3.421490 3.348003 10 H 1.092406 2.330826 3.590029 3.813926 3.364564 11 H 1.099342 2.274620 2.914026 2.673728 2.764755 12 H 2.673685 2.913910 2.274844 1.099316 2.170791 13 H 3.813899 3.590297 2.331197 1.092382 2.174857 14 H 3.432146 3.871494 3.339701 2.216587 1.084224 15 H 2.216610 3.339549 3.871092 3.432088 2.136434 16 H 3.420818 2.198328 1.094760 2.279589 2.827241 6 7 8 9 10 6 C 0.000000 7 H 3.896573 0.000000 8 H 3.458506 2.396817 0.000000 9 H 2.827546 2.986914 1.787666 0.000000 10 H 2.174842 4.301739 2.599338 2.547038 0.000000 11 H 2.170739 3.371842 2.478038 3.117471 1.784655 12 H 2.764812 2.478296 3.371355 3.863857 3.724634 13 H 3.364542 2.599367 4.301676 4.266371 4.901522 14 H 2.136432 4.222403 4.885812 4.109326 4.289494 15 H 1.084220 4.885549 4.222439 3.295639 2.458764 16 H 3.347194 1.787706 2.987074 2.389133 4.265687 11 12 13 14 15 11 H 0.000000 12 H 2.180544 0.000000 13 H 3.724669 1.784682 0.000000 14 H 3.827104 3.025118 2.458824 0.000000 15 H 3.025042 3.827186 4.289472 2.520440 0.000000 16 H 3.863682 3.117625 2.547514 3.295447 4.108282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5658807 4.2913495 2.6247773 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6238250122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.304053450284E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=7.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051301571 0.016372896 -0.021736248 2 6 -0.052058630 -0.014073746 0.024110881 3 6 -0.052145716 0.013953525 0.024149698 4 6 0.051410168 -0.016249521 -0.021768831 5 6 0.001750125 -0.002288037 -0.003941635 6 6 0.001743296 0.002288164 -0.003936396 7 1 0.000235885 -0.001672993 -0.000863829 8 1 0.000228578 0.001672037 -0.000864000 9 1 0.000201931 0.001729315 0.000629897 10 1 0.002084871 0.000901208 -0.001404785 11 1 -0.001371388 -0.001248522 -0.000488539 12 1 -0.001377531 0.001244236 -0.000488130 13 1 0.002093165 -0.000897208 -0.001407702 14 1 -0.002152044 0.001204563 0.003687983 15 1 -0.002149507 -0.001212297 0.003688963 16 1 0.000205226 -0.001723621 0.000632673 ------------------------------------------------------------------- Cartesian Forces: Max 0.052145716 RMS 0.016994238 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001430951 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.61244 # 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 -0.160582 -1.356945 0.453696 2 6 0 1.302996 -0.762978 -0.171107 3 6 0 1.300599 0.766813 -0.171498 4 6 0 -0.164947 1.356578 0.453695 5 6 0 -1.244392 0.669695 -0.303133 6 6 0 -1.242186 -0.673469 -0.303206 7 1 0 2.085637 1.195173 0.461815 8 1 0 2.089275 -1.188470 0.462644 9 1 0 1.394080 -1.185853 -1.178871 10 1 0 -0.176424 -2.447498 0.365575 11 1 0 -0.153269 -1.095375 1.523702 12 1 0 -0.156524 1.095010 1.523669 13 1 0 -0.184065 2.447051 0.365504 14 1 0 -1.905020 1.262186 -0.924819 15 1 0 -1.900839 -1.268062 -0.924975 16 1 0 1.389860 1.189482 -1.179486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.698598 0.000000 3 C 2.652596 1.529793 0.000000 4 C 2.713527 2.652877 1.698975 0.000000 5 C 2.419650 2.925606 2.550242 1.486539 0.000000 6 C 1.486576 2.550179 2.925322 2.419594 1.343166 7 H 3.399834 2.201698 1.095839 2.256380 3.456930 8 H 2.256173 1.095864 2.201654 3.399834 3.892625 9 H 2.260867 1.096680 2.199191 3.399969 3.342380 10 H 1.094222 2.305280 3.577965 3.805114 3.362234 11 H 1.101538 2.259109 2.907779 2.675281 2.764661 12 H 2.675246 2.907677 2.259316 1.101514 2.168307 13 H 3.805091 3.578211 2.305602 1.094200 2.174940 14 H 3.435581 3.867911 3.329996 2.221950 1.083498 15 H 2.221965 3.329863 3.867511 3.435519 2.138344 16 H 3.399330 2.199199 1.096658 2.261113 2.824440 6 7 8 9 10 6 C 0.000000 7 H 3.892491 0.000000 8 H 3.456933 2.383646 0.000000 9 H 2.824752 2.973110 1.782660 0.000000 10 H 2.174924 4.288966 2.593832 2.538413 0.000000 11 H 2.168257 3.374451 2.482642 3.115505 1.780458 12 H 2.764715 2.482912 3.373969 3.861402 3.727055 13 H 3.362207 2.593844 4.288884 4.251309 4.894555 14 H 2.138343 4.225232 4.887244 4.116004 4.291260 15 H 1.083495 4.886993 4.225261 3.305708 2.455645 16 H 3.341575 1.782697 2.973286 2.375339 4.250657 11 12 13 14 15 11 H 0.000000 12 H 2.190388 0.000000 13 H 3.727084 1.780483 0.000000 14 H 3.823870 3.013350 2.455713 0.000000 15 H 3.013277 3.823951 4.291237 2.530252 0.000000 16 H 3.861224 3.115651 2.538842 3.305507 4.114973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912948 4.3467882 2.6442048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9058787076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.217523823976E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044894348 0.014214495 -0.020271519 2 6 -0.046241720 -0.011032391 0.021824802 3 6 -0.046325553 0.010932894 0.021865200 4 6 0.045004421 -0.014113983 -0.020306679 5 6 0.002415970 -0.001588124 -0.003163325 6 6 0.002408173 0.001589625 -0.003158331 7 1 -0.000073859 -0.001547863 -0.000620003 8 1 -0.000079750 0.001546661 -0.000620439 9 1 -0.000086888 0.001639188 0.000668345 10 1 0.002035651 0.000778375 -0.001441142 11 1 -0.000966796 -0.001159604 -0.000630369 12 1 -0.000971942 0.001156562 -0.000630636 13 1 0.002043255 -0.000774616 -0.001443872 14 1 -0.001986834 0.001115144 0.003628046 15 1 -0.001984708 -0.001122110 0.003628641 16 1 -0.000083768 -0.001634252 0.000671278 ------------------------------------------------------------------- Cartesian Forces: Max 0.046325553 RMS 0.015034491 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509344 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.87370 # 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 -0.144086 -1.351797 0.445974 2 6 0 1.285865 -0.766769 -0.162934 3 6 0 1.283435 0.770568 -0.163309 4 6 0 -0.148409 1.351466 0.445959 5 6 0 -1.243326 0.669153 -0.304232 6 6 0 -1.241123 -0.672926 -0.304303 7 1 0 2.084888 1.188284 0.459566 8 1 0 2.088501 -1.181587 0.460393 9 1 0 1.393191 -1.178417 -1.175876 10 1 0 -0.167006 -2.444165 0.358652 11 1 0 -0.157047 -1.100690 1.520734 12 1 0 -0.160323 1.100312 1.520698 13 1 0 -0.174613 2.443735 0.358569 14 1 0 -1.914199 1.267326 -0.907985 15 1 0 -1.910009 -1.273234 -0.908139 16 1 0 1.388986 1.182069 -1.176477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.660659 0.000000 3 C 2.629349 1.537339 0.000000 4 C 2.703266 2.629603 1.660971 0.000000 5 C 2.419788 2.911811 2.532719 1.492374 0.000000 6 C 1.492404 2.532679 2.911520 2.419727 1.342081 7 H 3.379427 2.201858 1.097628 2.239291 3.453967 8 H 2.239112 1.097649 2.201827 3.379397 3.887281 9 H 2.241357 1.098647 2.199064 3.377452 3.335341 10 H 1.096092 2.279593 3.565211 3.796680 3.360154 11 H 1.103780 2.242372 2.900447 2.677364 2.764570 12 H 2.677337 2.900357 2.242554 1.103759 2.165448 13 H 3.796661 3.565431 2.279857 1.096073 2.174993 14 H 3.438940 3.864331 3.320569 2.226716 1.082774 15 H 2.226720 3.320460 3.863934 3.438876 2.140570 16 H 3.376853 2.199062 1.098629 2.241557 2.820099 6 7 8 9 10 6 C 0.000000 7 H 3.887152 0.000000 8 H 3.453967 2.369874 0.000000 9 H 2.820420 2.958782 1.777876 0.000000 10 H 2.174977 4.275032 2.586844 2.528064 0.000000 11 H 2.165401 3.375166 2.484622 3.111428 1.776361 12 H 2.764621 2.484897 3.374688 3.857139 3.730109 13 H 3.360122 2.586832 4.274928 4.234680 4.887906 14 H 2.140571 4.227191 4.887867 4.122166 4.293276 15 H 1.082773 4.887627 4.227217 3.315389 2.452326 16 H 3.334542 1.777908 2.958975 2.360490 4.234065 11 12 13 14 15 11 H 0.000000 12 H 2.201004 0.000000 13 H 3.730131 1.776383 0.000000 14 H 3.820178 3.000413 2.452399 0.000000 15 H 3.000346 3.820258 4.293252 2.540563 0.000000 16 H 3.856961 3.111559 2.528441 3.315176 4.121151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6180571 4.4044074 2.6638572 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2082314023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.142651406947E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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 0.036834395 0.011247561 -0.017904021 2 6 -0.038569298 -0.007783321 0.018676434 3 6 -0.038644515 0.007708078 0.018715644 4 6 0.036938501 -0.011172862 -0.017939424 5 6 0.002804420 -0.001054390 -0.002370016 6 6 0.002794759 0.001056356 -0.002365179 7 1 -0.000285399 -0.001369914 -0.000376307 8 1 -0.000289846 0.001368863 -0.000376996 9 1 -0.000270310 0.001500131 0.000639117 10 1 0.001890194 0.000604966 -0.001447930 11 1 -0.000631333 -0.001088761 -0.000687021 12 1 -0.000635447 0.001086674 -0.000687856 13 1 0.001896786 -0.000601645 -0.001450392 14 1 -0.001783465 0.000979753 0.003465807 15 1 -0.001781999 -0.000985782 0.003466080 16 1 -0.000267443 -0.001495707 0.000642060 ------------------------------------------------------------------- Cartesian Forces: Max 0.038644515 RMS 0.012501920 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 = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001814825 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 3.13495 # 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 -0.128016 -1.347087 0.437788 2 6 0 1.268880 -0.769827 -0.154566 3 6 0 1.266415 0.773595 -0.154922 4 6 0 -0.132290 1.346786 0.437756 5 6 0 -1.241887 0.668714 -0.305187 6 6 0 -1.239690 -0.672486 -0.305256 7 1 0 2.083024 1.180964 0.458197 8 1 0 2.086614 -1.174271 0.459018 9 1 0 1.391360 -1.170186 -1.172520 10 1 0 -0.156495 -2.441200 0.350096 11 1 0 -0.159995 -1.106960 1.516970 12 1 0 -0.163293 1.106571 1.516930 13 1 0 -0.164067 2.440788 0.349999 14 1 0 -1.924354 1.272790 -0.888462 15 1 0 -1.920157 -1.278732 -0.888615 16 1 0 1.387171 1.173863 -1.173105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.623401 0.000000 3 C 2.606346 1.543424 0.000000 4 C 2.693877 2.606563 1.623635 0.000000 5 C 2.419953 2.897591 2.514987 1.497649 0.000000 6 C 1.497671 2.514976 2.897294 2.419888 1.341201 7 H 3.358595 2.200885 1.099415 2.221605 3.449665 8 H 2.221465 1.099432 2.200870 3.358529 3.880660 9 H 2.221012 1.100691 2.197590 3.354049 3.326832 10 H 1.097991 2.253856 3.551707 3.789078 3.358427 11 H 1.106037 2.224719 2.892465 2.680735 2.764735 12 H 2.680714 2.892384 2.224866 1.106020 2.162220 13 H 3.789064 3.551896 2.254053 1.097976 2.175135 14 H 3.442314 3.861039 3.311840 2.230655 1.082071 15 H 2.230647 3.311762 3.860647 3.442248 2.143124 16 H 3.353499 2.197576 1.100678 2.221156 2.814321 6 7 8 9 10 6 C 0.000000 7 H 3.880537 0.000000 8 H 3.449667 2.355238 0.000000 9 H 2.814654 2.943729 1.773503 0.000000 10 H 2.175120 4.259954 2.578471 2.515888 0.000000 11 H 2.162178 3.374423 2.484159 3.105489 1.772514 12 H 2.764784 2.484429 3.373944 3.851456 3.734733 13 H 3.358392 2.578426 4.259824 4.216225 4.881994 14 H 2.143127 4.228593 4.887911 4.128290 4.295704 15 H 1.082071 4.887685 4.228622 3.325437 2.448722 16 H 3.326043 1.773529 2.943939 2.344052 4.215652 11 12 13 14 15 11 H 0.000000 12 H 2.213533 0.000000 13 H 3.734749 1.772530 0.000000 14 H 3.816055 2.985778 2.448798 0.000000 15 H 2.985718 3.816135 4.295677 2.551525 0.000000 16 H 3.851282 3.105600 2.516204 3.325207 4.127296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6458751 4.4641150 2.6834443 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5285148131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.824766244594E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027066436 0.007429438 -0.014573733 2 6 -0.028906351 -0.004388608 0.014609083 3 6 -0.028964649 0.004340131 0.014642903 4 6 0.027153646 -0.007382134 -0.014605461 5 6 0.002827394 -0.000632143 -0.001529295 6 6 0.002815442 0.000633426 -0.001524483 7 1 -0.000382858 -0.001128170 -0.000141819 8 1 -0.000385948 0.001127627 -0.000142702 9 1 -0.000327843 0.001296239 0.000543520 10 1 0.001628958 0.000379785 -0.001419613 11 1 -0.000380579 -0.001043834 -0.000654991 12 1 -0.000383749 0.001042364 -0.000656165 13 1 0.001634102 -0.000377052 -0.001421675 14 1 -0.001534641 0.000781525 0.003164078 15 1 -0.001534122 -0.000786462 0.003164130 16 1 -0.000325237 -0.001292134 0.000546222 ------------------------------------------------------------------- Cartesian Forces: Max 0.028964649 RMS 0.009368764 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 = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002629423 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 3.39614 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112729 -1.343422 0.428882 2 6 0 1.252373 -0.771786 -0.145915 3 6 0 1.249876 0.775529 -0.146251 4 6 0 -0.116951 1.343145 0.428830 5 6 0 -1.240001 0.668354 -0.305891 6 6 0 -1.237813 -0.672125 -0.305956 7 1 0 2.080097 1.173002 0.458164 8 1 0 2.083667 -1.166309 0.458977 9 1 0 1.388928 -1.160657 -1.168829 10 1 0 -0.144429 -2.439107 0.338364 11 1 0 -0.162469 -1.115634 1.512320 12 1 0 -0.165790 1.115234 1.512271 13 1 0 -0.151966 2.438714 0.338253 14 1 0 -1.936592 1.278625 -0.864340 15 1 0 -1.932395 -1.284605 -0.864493 16 1 0 1.384758 1.164367 -1.169393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587660 0.000000 3 C 2.584072 1.547317 0.000000 4 C 2.686570 2.584243 1.587804 0.000000 5 C 2.420304 2.882971 2.497290 1.502132 0.000000 6 C 1.502145 2.497313 2.882674 2.420239 1.340481 7 H 3.337924 2.198235 1.101167 2.203822 3.444053 8 H 2.203731 1.101178 2.198236 3.337811 3.872696 9 H 2.200240 1.102824 2.194042 3.330046 3.316807 10 H 1.099875 2.228350 3.537348 3.783434 3.357329 11 H 1.108242 2.206753 2.884801 2.687307 2.765787 12 H 2.687292 2.884721 2.206855 1.108230 2.158551 13 H 3.783426 3.537499 2.228472 1.099865 2.175527 14 H 3.445871 3.858732 3.304896 2.233282 1.081451 15 H 2.233262 3.304858 3.858351 3.445808 2.146041 16 H 3.329558 2.194019 1.102818 2.200320 2.807316 6 7 8 9 10 6 C 0.000000 7 H 3.872584 0.000000 8 H 3.444063 2.339313 0.000000 9 H 2.807664 2.927590 1.769872 0.000000 10 H 2.175514 4.243843 2.568847 2.501450 0.000000 11 H 2.158516 3.373160 2.481376 3.097970 1.769203 12 H 2.765834 2.481631 3.372673 3.845143 3.743241 13 H 3.357290 2.568757 4.243680 4.195369 4.877827 14 H 2.146046 4.230126 4.887878 4.135443 4.298823 15 H 1.081452 4.887673 4.230168 3.337539 2.444701 16 H 3.316038 1.769890 2.927817 2.325028 4.194851 11 12 13 14 15 11 H 0.000000 12 H 2.230871 0.000000 13 H 3.743252 1.769212 0.000000 14 H 3.811627 2.968285 2.444776 0.000000 15 H 2.968237 3.811709 4.298794 2.563233 0.000000 16 H 3.844984 3.098054 2.501695 3.337286 4.134481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738903 4.5254742 2.7021145 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8594213302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399730273739E-02 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015807427 0.002828353 -0.010308908 2 6 -0.017317645 -0.001128463 0.009653892 3 6 -0.017348343 0.001107268 0.009676667 4 6 0.015863254 -0.002807314 -0.010331237 5 6 0.002309027 -0.000274444 -0.000577064 6 6 0.002295192 0.000273477 -0.000572138 7 1 -0.000351479 -0.000800312 0.000070878 8 1 -0.000353458 0.000800473 0.000069916 9 1 -0.000232171 0.000993742 0.000391528 10 1 0.001218240 0.000110873 -0.001343828 11 1 -0.000226436 -0.001031289 -0.000537069 12 1 -0.000228957 0.001030086 -0.000538219 13 1 0.001221330 -0.000108861 -0.001345252 14 1 -0.001212745 0.000485070 0.002648607 15 1 -0.001213458 -0.000488733 0.002648657 16 1 -0.000229777 -0.000989925 0.000393572 ------------------------------------------------------------------- Cartesian Forces: Max 0.017348343 RMS 0.005706007 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 = 0.000008731 at pt 19 Maximum DWI gradient std dev = 0.005026432 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26091 NET REACTION COORDINATE UP TO THIS POINT = 3.65705 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099690 -1.343007 0.418464 2 6 0 1.238036 -0.771772 -0.136870 3 6 0 1.235519 0.775506 -0.137186 4 6 0 -0.103865 1.342743 0.418392 5 6 0 -1.237750 0.668081 -0.305705 6 6 0 -1.235581 -0.671856 -0.305763 7 1 0 2.076240 1.164434 0.461115 8 1 0 2.079786 -1.157733 0.461914 9 1 0 1.387555 -1.149153 -1.164611 10 1 0 -0.130273 -2.439656 0.318348 11 1 0 -0.165406 -1.131799 1.506352 12 1 0 -0.168765 1.131379 1.506291 13 1 0 -0.137784 2.439285 0.318223 14 1 0 -1.953963 1.284178 -0.831425 15 1 0 -1.949784 -1.290210 -0.831574 16 1 0 1.383420 1.152918 -1.165151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556989 0.000000 3 C 2.565078 1.547280 0.000000 4 C 2.685752 2.565187 1.557040 0.000000 5 C 2.421585 2.869006 2.481330 1.505052 0.000000 6 C 1.505057 2.481388 2.868730 2.421527 1.339939 7 H 3.320203 2.192959 1.102742 2.187802 3.437573 8 H 2.187768 1.102747 2.192970 3.320030 3.863790 9 H 2.180735 1.105000 2.187014 3.307534 3.306401 10 H 1.101634 2.204843 3.522806 3.783814 3.357674 11 H 1.110147 2.190764 2.881253 2.703849 2.770025 12 H 2.703835 2.881155 2.190816 1.110140 2.154230 13 H 3.783812 3.522908 2.204885 1.101630 2.176322 14 H 3.450022 3.859818 3.303561 2.233459 1.081166 15 H 2.233435 3.303572 3.859470 3.449967 2.149054 16 H 3.307127 2.186991 1.105001 2.180747 2.800758 6 7 8 9 10 6 C 0.000000 7 H 3.863706 0.000000 8 H 3.437595 2.322170 0.000000 9 H 2.801120 2.910320 1.767722 0.000000 10 H 2.176312 4.228304 2.558964 2.483620 0.000000 11 H 2.154201 3.374935 2.476370 3.089666 1.767223 12 H 2.770072 2.476597 3.374424 3.841443 3.763640 13 H 3.357636 2.558821 4.228096 4.171612 4.878947 14 H 2.149061 4.234092 4.889456 4.147030 4.302878 15 H 1.081168 4.889294 4.234158 3.356880 2.440116 16 H 3.305679 1.767731 2.910562 2.302075 4.171166 11 12 13 14 15 11 H 0.000000 12 H 2.263181 0.000000 13 H 3.763649 1.767225 0.000000 14 H 3.808029 2.945370 2.440179 0.000000 15 H 2.945335 3.808115 4.302849 2.574391 0.000000 16 H 3.841317 3.089716 2.483787 3.356595 4.146130 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6974053 4.5843361 2.7157139 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1575458400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000474 0.000000 0.000619 Rot= 1.000000 0.000001 -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) = 0.165546537499E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=9.06D-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=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-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 0.004743876 -0.001796455 -0.005684584 2 6 -0.005234072 0.000926308 0.004409082 3 6 -0.005232119 -0.000924546 0.004416428 4 6 0.004756908 0.001798360 -0.005692116 5 6 0.000902881 0.000044083 0.000588078 6 6 0.000889788 -0.000049284 0.000593144 7 1 -0.000192923 -0.000367049 0.000236203 8 1 -0.000194197 0.000367592 0.000235414 9 1 0.000045627 0.000540674 0.000227950 10 1 0.000621608 -0.000132345 -0.001187555 11 1 -0.000156962 -0.001037835 -0.000374216 12 1 -0.000159391 0.001036643 -0.000374876 13 1 0.000622052 0.000133486 -0.001187967 14 1 -0.000729415 0.000035242 0.001782838 15 1 -0.000731454 -0.000037340 0.001783348 16 1 0.000047793 -0.000537536 0.000228830 ------------------------------------------------------------------- Cartesian Forces: Max 0.005692116 RMS 0.002182949 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 = 0.000006289 at pt 33 Maximum DWI gradient std dev = 0.014522069 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.91492 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094188 -1.351108 0.406101 2 6 0 1.233286 -0.770020 -0.128918 3 6 0 1.230788 0.773774 -0.129225 4 6 0 -0.098360 1.350842 0.406020 5 6 0 -1.237503 0.667943 -0.301944 6 6 0 -1.235365 -0.671737 -0.301988 7 1 0 2.072818 1.158862 0.471173 8 1 0 2.076329 -1.152149 0.471952 9 1 0 1.395044 -1.139611 -1.159117 10 1 0 -0.119219 -2.446671 0.281521 11 1 0 -0.169528 -1.165545 1.498748 12 1 0 -0.172971 1.165087 1.498679 13 1 0 -0.126750 2.446317 0.281399 14 1 0 -1.976722 1.284403 -0.794909 15 1 0 -1.972603 -1.290509 -0.795030 16 1 0 1.390967 1.143461 -1.159639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544699 0.000000 3 C 2.560715 1.543796 0.000000 4 C 2.701954 2.560761 1.544710 0.000000 5 C 2.425915 2.863996 2.476589 1.505061 0.000000 6 C 1.505065 2.476661 2.863784 2.425878 1.339682 7 H 3.316640 2.187581 1.103533 2.180623 3.434667 8 H 2.180612 1.103535 2.187587 3.316412 3.859163 9 H 2.170818 1.106378 2.179152 3.298828 3.306403 10 H 1.102907 2.192918 3.516034 3.799611 3.360329 11 H 1.110849 2.184862 2.893464 2.744326 2.782937 12 H 2.744298 2.893314 2.184887 1.110844 2.150028 13 H 3.799612 3.516089 2.192925 1.102906 2.176390 14 H 3.454313 3.868895 3.315418 2.230446 1.081426 15 H 2.230432 3.315469 3.868626 3.454279 2.149195 16 H 3.298500 2.179142 1.106381 2.170804 2.805461 6 7 8 9 10 6 C 0.000000 7 H 3.859138 0.000000 8 H 3.434691 2.311014 0.000000 9 H 2.805821 2.898310 1.767680 0.000000 10 H 2.176385 4.223845 2.555873 2.465124 0.000000 11 H 2.150001 3.389232 2.469487 3.084283 1.767896 12 H 2.782985 2.469691 3.388673 3.851517 3.811713 13 H 3.360302 2.555711 4.223604 4.153291 4.892994 14 H 2.149201 4.244703 4.895809 4.168609 4.304640 15 H 1.081429 4.895724 4.244789 3.390630 2.435303 16 H 3.305773 1.767683 2.898558 2.283076 4.152909 11 12 13 14 15 11 H 0.000000 12 H 2.330635 0.000000 13 H 3.811734 1.767896 0.000000 14 H 3.811700 2.920325 2.435340 0.000000 15 H 2.920293 3.811787 4.304618 2.574915 0.000000 16 H 3.851451 3.084318 2.465256 3.390313 4.167824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963366 4.6135360 2.7084187 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2168663332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000489 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000305 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.589165225080E-03 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=9.05D-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 0.000441468 -0.003139708 -0.003417537 2 6 0.000128172 0.000308929 0.001843565 3 6 0.000136204 -0.000300830 0.001844682 4 6 0.000435760 0.003138043 -0.003418107 5 6 -0.000619130 0.000142835 0.001531556 6 6 -0.000626996 -0.000150303 0.001536150 7 1 -0.000075593 -0.000070187 0.000305012 8 1 -0.000076376 0.000070241 0.000304527 9 1 0.000301831 0.000150424 0.000178074 10 1 0.000154785 -0.000054647 -0.000940853 11 1 -0.000067267 -0.000933519 -0.000337129 12 1 -0.000069882 0.000932565 -0.000337171 13 1 0.000154275 0.000055137 -0.000940501 14 1 -0.000259360 -0.000240017 0.000834113 15 1 -0.000261169 0.000239380 0.000835315 16 1 0.000303278 -0.000148342 0.000178304 ------------------------------------------------------------------- Cartesian Forces: Max 0.003418107 RMS 0.001136001 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 = 0.000000305 at pt 81 Maximum DWI gradient std dev = 0.029614047 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25038 NET REACTION COORDINATE UP TO THIS POINT = 4.16530 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092958 -1.361910 0.393661 2 6 0 1.235088 -0.769506 -0.122784 3 6 0 1.232612 0.773288 -0.123085 4 6 0 -0.097153 1.361640 0.393578 5 6 0 -1.240306 0.667815 -0.295343 6 6 0 -1.238193 -0.671632 -0.295370 7 1 0 2.069813 1.156709 0.485776 8 1 0 2.073295 -1.150000 0.486532 9 1 0 1.410792 -1.135634 -1.152382 10 1 0 -0.114830 -2.454641 0.240835 11 1 0 -0.171617 -1.203935 1.490386 12 1 0 -0.175172 1.203441 1.490312 13 1 0 -0.122401 2.454294 0.240731 14 1 0 -1.994250 1.280426 -0.770849 15 1 0 -1.990191 -1.286594 -0.770926 16 1 0 1.406766 1.139571 -1.152894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543166 0.000000 3 C 2.565780 1.542795 0.000000 4 C 2.723552 2.565789 1.543170 0.000000 5 C 2.431237 2.867620 2.481153 1.504262 0.000000 6 C 1.504264 2.481226 2.867464 2.431217 1.339448 7 H 3.321070 2.185730 1.103916 2.178586 3.435994 8 H 2.178574 1.103918 2.185731 3.320817 3.859500 9 H 2.168574 1.106795 2.176047 3.301555 3.318925 10 H 1.103583 2.189561 3.516754 3.819377 3.362129 11 H 1.110833 2.184002 2.912826 2.791184 2.798995 12 H 2.791134 2.912633 2.184018 1.110828 2.147085 13 H 3.819380 3.516789 2.189567 1.103582 2.174534 14 H 3.457301 3.879540 3.330079 2.227434 1.081587 15 H 2.227427 3.330149 3.879339 3.457283 2.146676 16 H 3.301274 2.176046 1.106798 2.168562 2.822222 6 7 8 9 10 6 C 0.000000 7 H 3.859524 0.000000 8 H 3.436009 2.306712 0.000000 9 H 2.822567 2.893563 1.767811 0.000000 10 H 2.174530 4.227826 2.559365 2.451195 0.000000 11 H 2.147057 3.406742 2.459728 3.081056 1.768861 12 H 2.799031 2.459926 3.406151 3.869158 3.866057 13 H 3.362114 2.559214 4.227581 4.144759 4.908940 14 H 2.146680 4.255705 4.902337 4.192520 4.301912 15 H 1.081588 4.902312 4.255794 3.425637 2.430015 16 H 3.318375 1.767814 2.893807 2.275209 4.144405 11 12 13 14 15 11 H 0.000000 12 H 2.407379 0.000000 13 H 3.866095 1.768861 0.000000 14 H 3.821940 2.903071 2.430037 0.000000 15 H 2.903029 3.822011 4.301899 2.567023 0.000000 16 H 3.869140 3.081095 2.451334 3.425304 4.191837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809719 4.6165082 2.6887526 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1097137389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= -0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.136944813477E-03 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 0.000195439 -0.002409119 -0.002751105 2 6 0.000514557 0.000000676 0.001322123 3 6 0.000518492 0.000004731 0.001323401 4 6 0.000189646 0.002408287 -0.002751643 5 6 -0.000769792 0.000060844 0.001576961 6 6 -0.000773906 -0.000065968 0.001580642 7 1 -0.000087107 -0.000042772 0.000276118 8 1 -0.000087519 0.000042508 0.000275693 9 1 0.000315409 0.000065558 0.000180633 10 1 0.000065682 0.000061920 -0.000737278 11 1 -0.000012587 -0.000742276 -0.000326865 12 1 -0.000014932 0.000741688 -0.000326709 13 1 0.000065636 -0.000061506 -0.000736983 14 1 -0.000217209 -0.000129684 0.000456564 15 1 -0.000218098 0.000129122 0.000457550 16 1 0.000316288 -0.000064010 0.000180897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751643 RMS 0.000917926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000484 at pt 71 Maximum DWI gradient std dev = 0.025153186 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26060 NET REACTION COORDINATE UP TO THIS POINT = 4.42590 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091958 -1.372177 0.380619 2 6 0 1.237835 -0.769300 -0.116757 3 6 0 1.235374 0.773103 -0.117051 4 6 0 -0.096181 1.371905 0.380534 5 6 0 -1.244119 0.667653 -0.287907 6 6 0 -1.242022 -0.671490 -0.287918 7 1 0 2.066135 1.154659 0.502402 8 1 0 2.069596 -1.147963 0.503132 9 1 0 1.429419 -1.133018 -1.144615 10 1 0 -0.111554 -2.461144 0.199234 11 1 0 -0.172588 -1.242479 1.480928 12 1 0 -0.176265 1.241959 1.480849 13 1 0 -0.119156 2.460804 0.199145 14 1 0 -2.010463 1.276510 -0.749339 15 1 0 -2.006449 -1.282733 -0.749375 16 1 0 1.425435 1.137041 -1.145116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542463 0.000000 3 C 2.571325 1.542405 0.000000 4 C 2.744085 2.571314 1.542463 0.000000 5 C 2.436249 2.873016 2.487609 1.503512 0.000000 6 C 1.503512 2.487680 2.872897 2.436236 1.339145 7 H 3.325221 2.184275 1.104297 2.176616 3.437957 8 H 2.176603 1.104299 2.184273 3.324959 3.860429 9 H 2.167516 1.107017 2.174129 3.305779 3.335292 10 H 1.104144 2.187015 3.517756 3.837365 3.362942 11 H 1.110857 2.183069 2.932314 2.837553 2.815237 12 H 2.837485 2.932097 2.183080 1.110853 2.144444 13 H 3.837371 3.517782 2.187022 1.104142 2.172131 14 H 3.460203 3.890621 3.344946 2.224902 1.082085 15 H 2.224896 3.345026 3.890465 3.460192 2.144320 16 H 3.305529 2.174133 1.107019 2.167506 2.842824 6 7 8 9 10 6 C 0.000000 7 H 3.860483 0.000000 8 H 3.437964 2.302624 0.000000 9 H 2.843156 2.889902 1.767801 0.000000 10 H 2.172126 4.231816 2.564023 2.438124 0.000000 11 H 2.144418 3.422815 2.447940 3.077643 1.769635 12 H 2.815255 2.448130 3.422215 3.887390 3.919145 13 H 3.362934 2.563879 4.231577 4.137551 4.921953 14 H 2.144322 4.266187 4.908526 4.218395 4.298337 15 H 1.082086 4.908541 4.266273 3.461766 2.424694 16 H 3.334801 1.767803 2.890140 2.270062 4.137214 11 12 13 14 15 11 H 0.000000 12 H 2.484441 0.000000 13 H 3.919199 1.769635 0.000000 14 H 3.833690 2.887769 2.424709 0.000000 15 H 2.887719 3.833738 4.298330 2.559247 0.000000 16 H 3.887403 3.077685 2.438267 3.461428 4.217789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664901 4.6144523 2.6679885 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9860054331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 -0.000001 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) = -0.714641006653E-03 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138581 -0.001727375 -0.002149412 2 6 0.000454577 -0.000025741 0.001008686 3 6 0.000456547 0.000028816 0.001009953 4 6 0.000133731 0.001727092 -0.002149929 5 6 -0.000644615 0.000058444 0.001279484 6 6 -0.000646483 -0.000061642 0.001282055 7 1 -0.000091033 -0.000038376 0.000214131 8 1 -0.000091213 0.000038006 0.000213781 9 1 0.000255795 0.000046925 0.000171235 10 1 0.000045075 0.000124191 -0.000555727 11 1 0.000001009 -0.000566891 -0.000315025 12 1 -0.000000901 0.000566588 -0.000314866 13 1 0.000045358 -0.000123831 -0.000555594 14 1 -0.000156177 -0.000088511 0.000344537 15 1 -0.000156630 0.000088124 0.000345181 16 1 0.000256380 -0.000045819 0.000171509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149929 RMS 0.000705959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.032985940 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 4.68714 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090961 -1.381773 0.367318 2 6 0 1.240776 -0.769094 -0.110703 3 6 0 1.238325 0.772914 -0.110989 4 6 0 -0.095213 1.381502 0.367230 5 6 0 -1.248184 0.667483 -0.280289 6 6 0 -1.246096 -0.671337 -0.280285 7 1 0 2.061995 1.152605 0.519638 8 1 0 2.065441 -1.145927 0.520339 9 1 0 1.448802 -1.130746 -1.136273 10 1 0 -0.108438 -2.466208 0.157600 11 1 0 -0.173296 -1.280556 1.470554 12 1 0 -0.177100 1.280019 1.470471 13 1 0 -0.116063 2.465878 0.157520 14 1 0 -2.026350 1.272930 -0.727459 15 1 0 -2.022369 -1.279207 -0.727463 16 1 0 1.444853 1.134850 -1.136763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541883 0.000000 3 C 2.576520 1.542010 0.000000 4 C 2.763278 2.576499 1.541881 0.000000 5 C 2.440903 2.878790 2.494495 1.502813 0.000000 6 C 1.502812 2.494563 2.878693 2.440892 1.338822 7 H 3.328888 2.182809 1.104666 2.174665 3.439842 8 H 2.174652 1.104667 2.182807 3.328628 3.861292 9 H 2.166719 1.107186 2.172424 3.309968 3.352621 10 H 1.104666 2.184619 3.518213 3.853439 3.363152 11 H 1.110924 2.182101 2.951388 2.882702 2.831199 12 H 2.882621 2.951161 2.182110 1.110921 2.141864 13 H 3.853448 3.518238 2.184626 1.104665 2.169700 14 H 3.462905 3.901841 3.359785 2.222481 1.082622 15 H 2.222476 3.359869 3.901713 3.462896 2.142178 16 H 3.309740 2.172430 1.107188 2.166710 2.864337 6 7 8 9 10 6 C 0.000000 7 H 3.861361 0.000000 8 H 3.439842 2.298535 0.000000 9 H 2.864655 2.886475 1.767721 0.000000 10 H 2.169694 4.235287 2.569138 2.425400 0.000000 11 H 2.141841 3.438174 2.435771 3.073954 1.770261 12 H 2.831200 2.435953 3.437581 3.905184 3.970210 13 H 3.363148 2.568998 4.235060 4.130182 4.932092 14 H 2.142180 4.276014 4.914329 4.245170 4.294517 15 H 1.082623 4.914366 4.276092 3.498313 2.419802 16 H 3.352175 1.767723 2.886705 2.265599 4.129856 11 12 13 14 15 11 H 0.000000 12 H 2.560578 0.000000 13 H 3.970277 1.770262 0.000000 14 H 3.845173 2.872399 2.419816 0.000000 15 H 2.872342 3.845201 4.294514 2.552140 0.000000 16 H 3.905214 3.074000 2.425543 3.497977 4.244623 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537374 4.6108926 2.6478176 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8654300506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 -0.000001 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) = -0.115045462991E-02 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093269 -0.001209952 -0.001583324 2 6 0.000330393 -0.000038106 0.000744018 3 6 0.000331340 0.000039804 0.000745047 4 6 0.000089622 0.001209941 -0.001583758 5 6 -0.000468601 0.000067165 0.000958572 6 6 -0.000469267 -0.000069158 0.000960078 7 1 -0.000084718 -0.000031305 0.000149872 8 1 -0.000084770 0.000030929 0.000149624 9 1 0.000185213 0.000036780 0.000150369 10 1 0.000031232 0.000160754 -0.000395362 11 1 0.000006141 -0.000418384 -0.000293934 12 1 0.000004701 0.000418273 -0.000293830 13 1 0.000031697 -0.000160506 -0.000395335 14 1 -0.000090812 -0.000070014 0.000268481 15 1 -0.000091050 0.000069816 0.000268860 16 1 0.000185610 -0.000036036 0.000150620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583758 RMS 0.000516755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.044986052 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.94843 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089970 -1.390946 0.353875 2 6 0 1.243676 -0.768890 -0.104609 3 6 0 1.241234 0.772722 -0.104886 4 6 0 -0.094251 1.390676 0.353784 5 6 0 -1.252216 0.667311 -0.272575 6 6 0 -1.250134 -0.671180 -0.272561 7 1 0 2.057465 1.150600 0.537013 8 1 0 2.060900 -1.143945 0.537686 9 1 0 1.468272 -1.128596 -1.127536 10 1 0 -0.105424 -2.470075 0.115867 11 1 0 -0.173908 -1.318594 1.459359 12 1 0 -0.177840 1.318049 1.459273 13 1 0 -0.113065 2.469754 0.115788 14 1 0 -2.041790 1.269566 -0.705091 15 1 0 -2.037832 -1.275893 -0.705070 16 1 0 1.464354 1.132778 -1.128014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541355 0.000000 3 C 2.581477 1.541613 0.000000 4 C 2.781625 2.581453 1.541351 0.000000 5 C 2.445337 2.884504 2.501304 1.502154 0.000000 6 C 1.502153 2.501368 2.884420 2.445327 1.338492 7 H 3.332337 2.181369 1.105016 2.172807 3.441365 8 H 2.172795 1.105018 2.181367 3.332086 3.861853 9 H 2.165992 1.107344 2.170799 3.313988 3.370058 10 H 1.105173 2.182364 3.518231 3.868091 3.362917 11 H 1.111024 2.181219 2.970369 2.927249 2.847132 12 H 2.927162 2.970143 2.181226 1.111021 2.139402 13 H 3.868103 3.518257 2.182370 1.105172 2.167324 14 H 3.465448 3.912821 3.374217 2.220089 1.083147 15 H 2.220083 3.374300 3.912712 3.465440 2.140160 16 H 3.313775 2.170806 1.107346 2.165984 2.885860 6 7 8 9 10 6 C 0.000000 7 H 3.861930 0.000000 8 H 3.441359 2.294547 0.000000 9 H 2.886163 2.883160 1.767599 0.000000 10 H 2.167317 4.238483 2.574784 2.412909 0.000000 11 H 2.139381 3.453501 2.423706 3.069996 1.770754 12 H 2.847120 2.423880 3.452925 3.922670 4.019934 13 H 3.362916 2.574646 4.238271 4.122451 4.939835 14 H 2.140162 4.284959 4.919511 4.272022 4.290501 15 H 1.083148 4.919563 4.285027 3.534534 2.415411 16 H 3.369645 1.767602 2.883382 2.261378 4.122135 11 12 13 14 15 11 H 0.000000 12 H 2.636646 0.000000 13 H 4.020008 1.770755 0.000000 14 H 3.856475 2.856770 2.415424 0.000000 15 H 2.856709 3.856486 4.290502 2.545462 0.000000 16 H 3.922707 3.070046 2.413048 3.534207 4.271520 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6417087 4.6071209 2.6284377 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7493367213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = -0.145993645012E-02 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051177 -0.000808842 -0.001063107 2 6 0.000199953 -0.000049983 0.000507623 3 6 0.000200355 0.000050889 0.000508309 4 6 0.000048695 0.000808896 -0.001063417 5 6 -0.000290688 0.000076704 0.000666416 6 6 -0.000290784 -0.000077869 0.000667162 7 1 -0.000074959 -0.000024529 0.000090884 8 1 -0.000074947 0.000024195 0.000090743 9 1 0.000118044 0.000028981 0.000126529 10 1 0.000019503 0.000186877 -0.000253412 11 1 0.000009962 -0.000290713 -0.000272708 12 1 0.000008965 0.000290709 -0.000272664 13 1 0.000020080 -0.000186746 -0.000253429 14 1 -0.000031759 -0.000056976 0.000197068 15 1 -0.000031900 0.000056939 0.000197262 16 1 0.000118304 -0.000028532 0.000126742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063417 RMS 0.000351777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.065945884 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.20972 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088998 -1.399869 0.340357 2 6 0 1.246405 -0.768699 -0.098486 3 6 0 1.243969 0.772541 -0.098755 4 6 0 -0.093307 1.399603 0.340262 5 6 0 -1.256060 0.667140 -0.264772 6 6 0 -1.253982 -0.671022 -0.264750 7 1 0 2.052554 1.148638 0.554338 8 1 0 2.055980 -1.142006 0.554984 9 1 0 1.487530 -1.126501 -1.118486 10 1 0 -0.102523 -2.472873 0.073932 11 1 0 -0.174442 -1.356929 1.447369 12 1 0 -0.178502 1.356380 1.447281 13 1 0 -0.110176 2.472561 0.073852 14 1 0 -2.056574 1.266332 -0.682465 15 1 0 -2.052633 -1.272707 -0.682428 16 1 0 1.483641 1.130756 -1.118953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540864 0.000000 3 C 2.586308 1.541242 0.000000 4 C 2.799475 2.586283 1.540860 0.000000 5 C 2.449641 2.889917 2.507752 1.501520 0.000000 6 C 1.501520 2.507812 2.889842 2.449631 1.338163 7 H 3.335705 2.179963 1.105346 2.171067 3.442341 8 H 2.171056 1.105347 2.179961 3.335463 3.861945 9 H 2.165269 1.107503 2.169224 3.317859 3.387220 10 H 1.105668 2.180263 3.517894 3.881634 3.362298 11 H 1.111135 2.180479 2.989487 2.971655 2.863247 12 H 2.971565 2.989266 2.180485 1.111133 2.137126 13 H 3.881648 3.517923 2.180269 1.105667 2.165009 14 H 3.467874 3.923271 3.387939 2.217690 1.083661 15 H 2.217684 3.388018 3.923175 3.467866 2.138217 16 H 3.317656 2.169231 1.107504 2.165261 2.906980 6 7 8 9 10 6 C 0.000000 7 H 3.862027 0.000000 8 H 3.442330 2.290647 0.000000 9 H 2.907269 2.879904 1.767449 0.000000 10 H 2.165001 4.241520 2.581037 2.400593 0.000000 11 H 2.137107 3.469133 2.411913 3.065756 1.771110 12 H 2.863226 2.412077 3.468578 3.939989 4.068788 13 H 3.362299 2.580900 4.241323 4.114314 4.945440 14 H 2.138219 4.292840 4.923868 4.298422 4.286270 15 H 1.083662 4.923928 4.292898 3.569912 2.411516 16 H 3.386835 1.767452 2.880119 2.257260 4.114005 11 12 13 14 15 11 H 0.000000 12 H 2.713312 0.000000 13 H 4.068867 1.771112 0.000000 14 H 3.867831 2.840965 2.411528 0.000000 15 H 2.840903 3.867832 4.286273 2.539042 0.000000 16 H 3.940029 3.065809 2.400725 3.569598 4.297956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296864 4.6038837 2.6099075 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6378944002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = -0.165821534330E-02 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014537 -0.000483212 -0.000598181 2 6 0.000086868 -0.000060335 0.000298675 3 6 0.000086938 0.000060753 0.000298994 4 6 0.000013086 0.000483217 -0.000598339 5 6 -0.000135447 0.000085330 0.000406193 6 6 -0.000135300 -0.000085874 0.000406498 7 1 -0.000063733 -0.000018590 0.000039265 8 1 -0.000063699 0.000018323 0.000039221 9 1 0.000058777 0.000022413 0.000102797 10 1 0.000009619 0.000206348 -0.000127181 11 1 0.000013243 -0.000177450 -0.000252962 12 1 0.000012638 0.000177488 -0.000252958 13 1 0.000010269 -0.000206303 -0.000127197 14 1 0.000016688 -0.000045876 0.000131067 15 1 0.000016589 0.000045972 0.000131151 16 1 0.000058927 -0.000022203 0.000102957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598339 RMS 0.000211882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109003778 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.47103 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088049 -1.408598 0.326783 2 6 0 1.248922 -0.768527 -0.092337 3 6 0 1.246490 0.772378 -0.092601 4 6 0 -0.092387 1.408334 0.326687 5 6 0 -1.259669 0.666972 -0.256879 6 6 0 -1.257593 -0.670865 -0.256852 7 1 0 2.047265 1.146714 0.571556 8 1 0 2.050679 -1.140103 0.572187 9 1 0 1.506487 -1.124441 -1.109148 10 1 0 -0.099746 -2.474622 0.031786 11 1 0 -0.174891 -1.395635 1.434556 12 1 0 -0.179077 1.395081 1.434466 13 1 0 -0.107408 2.474319 0.031705 14 1 0 -2.070643 1.263198 -0.659684 15 1 0 -2.066715 -1.269618 -0.659637 16 1 0 1.502619 1.128763 -1.109612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540404 0.000000 3 C 2.591049 1.540907 0.000000 4 C 2.816936 2.591025 1.540401 0.000000 5 C 2.453843 2.894954 2.513749 1.500905 0.000000 6 C 1.500904 2.513806 2.894886 2.453832 1.337839 7 H 3.339027 2.178589 1.105655 2.169450 3.442712 8 H 2.169440 1.105656 2.178588 3.338792 3.861512 9 H 2.164530 1.107665 2.167692 3.321592 3.403990 10 H 1.106149 2.178319 3.517220 3.894145 3.361303 11 H 1.111247 2.179888 3.008790 3.016028 2.879590 12 H 3.015935 3.008572 2.179893 1.111245 2.135058 13 H 3.894161 3.517253 2.178324 1.106148 2.162751 14 H 3.470201 3.933103 3.400861 2.215285 1.084166 15 H 2.215279 3.400937 3.933015 3.470192 2.136333 16 H 3.321394 2.167700 1.107666 2.164522 2.927565 6 7 8 9 10 6 C 0.000000 7 H 3.861598 0.000000 8 H 3.442696 2.286820 0.000000 9 H 2.927846 2.876692 1.767280 0.000000 10 H 2.162743 4.244418 2.587915 2.388453 0.000000 11 H 2.135040 3.485152 2.400446 3.061211 1.771334 12 H 2.879564 2.400603 3.484608 3.957157 4.116844 13 H 3.361306 2.587776 4.244232 4.105762 4.948947 14 H 2.136335 4.299614 4.927338 4.324200 4.281806 15 H 1.084168 4.927406 4.299663 3.604291 2.408125 16 H 3.403620 1.767282 2.876903 2.253208 4.105454 11 12 13 14 15 11 H 0.000000 12 H 2.790720 0.000000 13 H 4.116927 1.771335 0.000000 14 H 3.879318 2.825045 2.408137 0.000000 15 H 2.824982 3.879313 4.281811 2.532820 0.000000 16 H 3.957198 3.061267 2.388579 3.603985 4.323755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174607 4.6014176 2.5922338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5311692348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_C.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) = -0.175949646732E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-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=9.41D-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 -0.000016088 -0.000212108 -0.000191207 2 6 -0.000001183 -0.000068551 0.000116233 3 6 -0.000001348 0.000068605 0.000116200 4 6 -0.000016687 0.000212013 -0.000191218 5 6 -0.000011609 0.000092930 0.000176156 6 6 -0.000011341 -0.000093005 0.000176208 7 1 -0.000052063 -0.000013518 -0.000004915 8 1 -0.000052060 0.000013334 -0.000004899 9 1 0.000008456 0.000016753 0.000080590 10 1 0.000001473 0.000219672 -0.000015391 11 1 0.000015990 -0.000075482 -0.000233885 12 1 0.000015729 0.000075526 -0.000233860 13 1 0.000002165 -0.000219644 -0.000015390 14 1 0.000055064 -0.000036351 0.000072352 15 1 0.000054985 0.000036555 0.000072379 16 1 0.000008519 -0.000016728 0.000080649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233885 RMS 0.000105736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227462670 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.73235 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73235 2 -0.11452 -5.47103 3 -0.11432 -5.20972 4 -0.11401 -4.94843 5 -0.11358 -4.68714 6 -0.11300 -4.42590 7 -0.11225 -4.16530 8 -0.11120 -3.91492 9 -0.10886 -3.65705 10 -0.10461 -3.39614 11 -0.09859 -3.13495 12 -0.09111 -2.87370 13 -0.08245 -2.61244 14 -0.07292 -2.35119 15 -0.06277 -2.08993 16 -0.05224 -1.82868 17 -0.04161 -1.56744 18 -0.03117 -1.30621 19 -0.02129 -1.04497 20 -0.01251 -0.78374 21 -0.00559 -0.52250 22 -0.00132 -0.26126 23 0.00000 0.00000 24 -0.00098 0.26111 25 -0.00331 0.52225 26 -0.00627 0.78340 27 -0.00945 1.04457 28 -0.01263 1.30578 29 -0.01569 1.56701 30 -0.01857 1.82826 31 -0.02123 2.08953 32 -0.02367 2.35080 33 -0.02588 2.61208 34 -0.02787 2.87336 35 -0.02965 3.13465 36 -0.03122 3.39593 37 -0.03260 3.65720 38 -0.03381 3.91848 39 -0.03486 4.17975 40 -0.03578 4.44102 41 -0.03656 4.70228 42 -0.03724 4.96355 43 -0.03782 5.22481 44 -0.03832 5.48608 45 -0.03874 5.74734 46 -0.03910 6.00861 47 -0.03941 6.26987 48 -0.03967 6.53113 49 -0.03989 6.79237 50 -0.04008 7.05360 51 -0.04024 7.31481 52 -0.04037 7.57598 53 -0.04049 7.83712 54 -0.04060 8.09821 55 -0.04069 8.35929 56 -0.04078 8.62038 57 -0.04086 8.88150 58 -0.04094 9.14268 59 -0.04101 9.40388 60 -0.04109 9.66506 61 -0.04116 9.92619 62 -0.04123 10.18723 63 -0.04129 10.44821 64 -0.04135 10.70918 65 -0.04140 10.97018 66 -0.04144 11.23126 67 -0.04148 11.49237 -------------------------------------------------------------------------- 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 -0.088049 -1.408598 0.326783 2 6 0 1.248922 -0.768527 -0.092337 3 6 0 1.246490 0.772378 -0.092601 4 6 0 -0.092387 1.408334 0.326687 5 6 0 -1.259669 0.666972 -0.256879 6 6 0 -1.257593 -0.670865 -0.256852 7 1 0 2.047265 1.146714 0.571556 8 1 0 2.050679 -1.140103 0.572187 9 1 0 1.506487 -1.124441 -1.109148 10 1 0 -0.099746 -2.474622 0.031786 11 1 0 -0.174891 -1.395635 1.434556 12 1 0 -0.179077 1.395081 1.434466 13 1 0 -0.107408 2.474319 0.031705 14 1 0 -2.070643 1.263198 -0.659684 15 1 0 -2.066715 -1.269618 -0.659637 16 1 0 1.502619 1.128763 -1.109612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540404 0.000000 3 C 2.591049 1.540907 0.000000 4 C 2.816936 2.591025 1.540401 0.000000 5 C 2.453843 2.894954 2.513749 1.500905 0.000000 6 C 1.500904 2.513806 2.894886 2.453832 1.337839 7 H 3.339027 2.178589 1.105655 2.169450 3.442712 8 H 2.169440 1.105656 2.178588 3.338792 3.861512 9 H 2.164530 1.107665 2.167692 3.321592 3.403990 10 H 1.106149 2.178319 3.517220 3.894145 3.361303 11 H 1.111247 2.179888 3.008790 3.016028 2.879590 12 H 3.015935 3.008572 2.179893 1.111245 2.135058 13 H 3.894161 3.517253 2.178324 1.106148 2.162751 14 H 3.470201 3.933103 3.400861 2.215285 1.084166 15 H 2.215279 3.400937 3.933015 3.470192 2.136333 16 H 3.321394 2.167700 1.107666 2.164522 2.927565 6 7 8 9 10 6 C 0.000000 7 H 3.861598 0.000000 8 H 3.442696 2.286820 0.000000 9 H 2.927846 2.876692 1.767280 0.000000 10 H 2.162743 4.244418 2.587915 2.388453 0.000000 11 H 2.135040 3.485152 2.400446 3.061211 1.771334 12 H 2.879564 2.400603 3.484608 3.957157 4.116844 13 H 3.361306 2.587776 4.244232 4.105762 4.948947 14 H 2.136335 4.299614 4.927338 4.324200 4.281806 15 H 1.084168 4.927406 4.299663 3.604291 2.408125 16 H 3.403620 1.767282 2.876903 2.253208 4.105454 11 12 13 14 15 11 H 0.000000 12 H 2.790720 0.000000 13 H 4.116927 1.771335 0.000000 14 H 3.879318 2.825045 2.408137 0.000000 15 H 2.824982 3.879313 4.281811 2.532820 0.000000 16 H 3.957198 3.061267 2.388579 3.603985 4.323755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174607 4.6014176 2.5922338 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.243538 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156311 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156307 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877755 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877754 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871630 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859088 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859087 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871404 0.000000 0.000000 0.000000 14 H 0.000000 0.865391 0.000000 0.000000 15 H 0.000000 0.000000 0.865392 0.000000 16 H 0.000000 0.000000 0.000000 0.871625 Mulliken charges: 1 1 C -0.254888 2 C -0.243539 3 C -0.243538 4 C -0.254888 5 C -0.156311 6 C -0.156307 7 H 0.122245 8 H 0.122246 9 H 0.128370 10 H 0.128597 11 H 0.140912 12 H 0.140913 13 H 0.128596 14 H 0.134609 15 H 0.134608 16 H 0.128375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014620 2 C 0.007077 3 C 0.007082 4 C 0.014622 5 C -0.021703 6 C -0.021699 APT charges: 1 1 C -0.254888 2 C -0.243539 3 C -0.243538 4 C -0.254888 5 C -0.156311 6 C -0.156307 7 H 0.122245 8 H 0.122246 9 H 0.128370 10 H 0.128597 11 H 0.140912 12 H 0.140913 13 H 0.128596 14 H 0.134609 15 H 0.134608 16 H 0.128375 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014620 2 C 0.007077 3 C 0.007082 4 C 0.014622 5 C -0.021703 6 C -0.021699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= 0.0007 Z= 0.2494 Tot= 0.5167 N-N= 1.465311692348D+02 E-N=-2.511314195902D+02 KE=-2.116453728804D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.024 41.015 2.546 0.003 21.043 This type of calculation cannot be archived. You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 4 minutes 29.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 16:30:37 2018.