Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1960. 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 31-Jan-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadien eandethyne.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(4,9)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=4,102=9/1,23; 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=1,101=4,102=9/23(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=1,101=4,102=9/23(-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 0.37834 1.41054 0.50971 H 0.26374 2.48086 0.40088 H 0.0632 1.0403 1.4803 C 0.38095 -1.41 0.50972 H 0.06505 -1.04031 1.48026 H 0.26822 -2.48051 0.40082 C 1.25959 0.70663 -0.28508 H 1.84531 1.22446 -1.04413 C 1.26088 -0.70447 -0.28508 H 1.84754 -1.22123 -1.04415 C -1.4559 -0.69208 -0.25407 H -1.29171 -1.24414 -1.1716 H -1.98289 -1.24869 0.51072 C -1.45708 0.68969 -0.25395 H -1.98513 1.24523 0.5109 H -1.29399 1.24218 -1.17143 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 0.378335 1.410540 0.509707 2 1 0 0.263743 2.480863 0.400875 3 1 0 0.063200 1.040298 1.480303 4 6 0 0.380953 -1.410002 0.509715 5 1 0 0.065048 -1.040306 1.480258 6 1 0 0.268223 -2.480510 0.400822 7 6 0 1.259591 0.706630 -0.285077 8 1 0 1.845308 1.224463 -1.044131 9 6 0 1.260877 -0.704474 -0.285083 10 1 0 1.847537 -1.221228 -1.044148 11 6 0 -1.455902 -0.692075 -0.254074 12 1 0 -1.291707 -1.244139 -1.171604 13 1 0 -1.982894 -1.248686 0.510719 14 6 0 -1.457079 0.689686 -0.253949 15 1 0 -1.985126 1.245232 0.510902 16 1 0 -1.293988 1.242177 -1.171430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081927 0.000000 3 H 1.085562 1.811245 0.000000 4 C 2.820543 3.894151 2.654614 0.000000 5 H 2.654574 3.688249 2.080605 1.085553 0.000000 6 H 3.894130 4.961375 3.688279 1.081921 1.811256 7 C 1.379776 2.147125 2.158530 2.425661 2.755926 8 H 2.145005 2.483532 3.095576 3.391044 3.830280 9 C 2.425666 3.407519 2.755948 1.379761 2.158522 10 H 3.391050 4.278080 3.830302 2.144993 3.095582 11 C 2.892884 3.667925 2.883895 2.114906 2.332908 12 H 3.558534 4.332177 3.753270 2.377422 2.985750 13 H 3.556246 4.355339 3.219634 2.369345 2.275411 14 C 2.114603 2.568723 2.332768 2.893136 2.883959 15 H 2.369235 2.568327 2.275385 3.556487 3.219712 16 H 2.377232 2.536338 2.985700 3.558894 3.753419 6 7 8 9 10 6 H 0.000000 7 C 3.407511 0.000000 8 H 4.278073 1.089669 0.000000 9 C 2.147122 1.411105 2.153720 0.000000 10 H 2.483538 2.153719 2.445692 1.089672 0.000000 11 C 2.569046 3.054708 3.898114 2.716984 3.437576 12 H 2.536635 3.331749 3.993884 2.755511 3.141914 13 H 2.568462 3.869142 4.815512 3.384009 4.134074 14 C 3.668179 2.716901 3.437460 3.054822 3.898268 15 H 4.355554 3.384060 4.134100 3.869300 4.815694 16 H 4.332537 2.755576 3.141926 3.332026 3.994214 11 12 13 14 15 11 C 0.000000 12 H 1.083326 0.000000 13 H 1.082795 1.818783 0.000000 14 C 1.381762 2.146886 2.149066 0.000000 15 H 2.149052 3.083606 2.493919 1.082803 0.000000 16 H 2.146879 2.486317 3.083604 1.083336 1.818769 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991107 3.8661246 2.4556045 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0464187271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860181649 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268411 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865344 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268473 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850792 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865338 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153936 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862495 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153871 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862500 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280329 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862551 0.000000 0.000000 0.000000 14 C 0.000000 4.280324 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268411 2 H 0.134656 3 H 0.149203 4 C -0.268473 5 H 0.149208 6 H 0.134662 7 C -0.153936 8 H 0.137505 9 C -0.153871 10 H 0.137500 11 C -0.280329 12 H 0.143857 13 H 0.137449 14 C -0.280324 15 H 0.137448 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015448 4 C 0.015397 7 C -0.016431 9 C -0.016371 11 C 0.000976 14 C 0.000980 APT charges: 1 1 C -0.268411 2 H 0.134656 3 H 0.149203 4 C -0.268473 5 H 0.149208 6 H 0.134662 7 C -0.153936 8 H 0.137505 9 C -0.153871 10 H 0.137500 11 C -0.280329 12 H 0.143857 13 H 0.137449 14 C -0.280324 15 H 0.137448 16 H 0.143857 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015448 4 C 0.015397 7 C -0.016431 9 C -0.016371 11 C 0.000976 14 C 0.000980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0003 Z= 0.1478 Tot= 0.5518 N-N= 1.440464187271D+02 E-N=-2.461428902554D+02 KE=-2.102703864969D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 -0.006 60.151 -7.643 -0.007 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 0.000009751 0.000000503 0.000001724 2 1 -0.000000814 -0.000001305 -0.000000322 3 1 -0.000000440 -0.000001385 -0.000002097 4 6 0.000003393 0.000003843 -0.000004760 5 1 -0.000002056 -0.000000056 -0.000001166 6 1 -0.000001624 0.000001822 0.000000779 7 6 -0.000005256 0.000006286 0.000003256 8 1 -0.000000623 0.000000156 -0.000000279 9 6 -0.000003617 -0.000005750 0.000003125 10 1 -0.000000548 0.000000086 -0.000000522 11 6 0.000001353 0.000007651 0.000003158 12 1 0.000000597 -0.000000157 0.000001583 13 1 0.000001238 -0.000000028 -0.000001534 14 6 -0.000004370 -0.000010008 -0.000003713 15 1 0.000001931 -0.000000358 -0.000000092 16 1 0.000001084 -0.000001300 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010008 RMS 0.000003294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 4 9 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334469 1.405640 0.509435 2 1 0 0.231967 2.477650 0.401682 3 1 0 0.049934 1.044187 1.493552 4 6 0 0.337084 -1.405177 0.509444 5 1 0 0.051786 -1.044213 1.493507 6 1 0 0.236435 -2.477348 0.401625 7 6 0 1.234643 0.700766 -0.283070 8 1 0 1.823961 1.227098 -1.033190 9 6 0 1.235918 -0.698651 -0.283076 10 1 0 1.826195 -1.223896 -1.033209 11 6 0 -1.466309 -0.699385 -0.243327 12 1 0 -1.328325 -1.241509 -1.171599 13 1 0 -2.019724 -1.246046 0.510619 14 6 0 -1.467493 0.696980 -0.243200 15 1 0 -2.021949 1.242530 0.510800 16 1 0 -1.330606 1.239482 -1.171427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082276 0.000000 3 H 1.086322 1.811114 0.000000 4 C 2.810819 3.885745 2.655242 0.000000 5 H 2.655200 3.691621 2.088401 1.086311 0.000000 6 H 3.885722 4.955000 3.691652 1.082268 1.811127 7 C 1.391124 2.152106 2.162836 2.422537 2.756869 8 H 2.151780 2.481367 3.092742 3.394024 3.831926 9 C 2.422545 3.400838 2.756891 1.391105 2.162829 10 H 3.394033 4.278074 3.831948 2.151765 3.092751 11 C 2.870641 3.659744 2.890637 2.077747 2.332405 12 H 3.549388 4.329187 3.771874 2.371978 3.007728 13 H 3.545936 4.352917 3.239570 2.362175 2.301730 14 C 2.077432 2.544567 2.332262 2.870895 2.890694 15 H 2.362057 2.572464 2.301704 3.546180 3.239642 16 H 2.371788 2.539559 3.007681 3.549752 3.772021 6 7 8 9 10 6 H 0.000000 7 C 3.400828 0.000000 8 H 4.278067 1.089496 0.000000 9 C 2.152103 1.399417 2.148714 0.000000 10 H 2.481376 2.148713 2.450995 1.089500 0.000000 11 C 2.544888 3.042555 3.893726 2.702520 3.426311 12 H 2.539844 3.336273 4.006255 2.767583 3.157603 13 H 2.572594 3.874393 4.824283 3.395409 4.144272 14 C 3.659990 2.702433 3.426191 3.042665 3.893875 15 H 4.353126 3.395457 4.144294 3.874548 4.824462 16 H 4.329542 2.767651 3.157619 3.336551 4.006586 11 12 13 14 15 11 C 0.000000 12 H 1.083803 0.000000 13 H 1.083301 1.818767 0.000000 14 C 1.396365 2.153841 2.156050 0.000000 15 H 2.156032 3.079290 2.488576 1.083310 0.000000 16 H 2.153832 2.480992 3.079288 1.083814 1.818750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149137 3.9045844 2.4736225 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1638858543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.050548 -0.000042 0.008200 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111551884670 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 -0.015803852 -0.003683061 -0.003214539 2 1 -0.000257268 -0.000205831 -0.000173626 3 1 0.001148631 0.000423483 0.000475861 4 6 -0.015812476 0.003659319 -0.003219859 5 1 0.001147605 -0.000422667 0.000476997 6 1 -0.000258925 0.000205998 -0.000172789 7 6 0.002135792 -0.005687308 -0.002607323 8 1 0.000441046 0.000181876 0.000567974 9 6 0.002127556 0.005691985 -0.002607337 10 1 0.000441455 -0.000180770 0.000567634 11 6 0.014006913 -0.008139136 0.005661460 12 1 -0.000857432 0.000319872 -0.000221406 13 1 -0.000797641 0.000322955 -0.000484310 14 6 0.013991379 0.008161067 0.005656349 15 1 -0.000796131 -0.000324719 -0.000483000 16 1 -0.000856652 -0.000323061 -0.000222087 ------------------------------------------------------------------- Cartesian Forces: Max 0.015812476 RMS 0.005066796 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 = 0.000020152 at pt 45 Maximum DWI gradient std dev = 0.028325130 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317190 1.401609 0.505640 2 1 0 0.229063 2.475397 0.399526 3 1 0 0.064700 1.049251 1.502131 4 6 0 0.319792 -1.401171 0.505644 5 1 0 0.066545 -1.049259 1.502089 6 1 0 0.233511 -2.475094 0.399470 7 6 0 1.236924 0.694602 -0.285870 8 1 0 1.830343 1.229891 -1.025851 9 6 0 1.238190 -0.692481 -0.285876 10 1 0 1.832582 -1.226675 -1.025872 11 6 0 -1.450869 -0.708037 -0.237054 12 1 0 -1.339726 -1.238208 -1.176043 13 1 0 -2.031601 -1.242732 0.505213 14 6 0 -1.452071 0.705654 -0.236933 15 1 0 -2.033807 1.239190 0.505399 16 1 0 -1.342001 1.236145 -1.175880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082611 0.000000 3 H 1.086693 1.810150 0.000000 4 C 2.802782 3.879081 2.657561 0.000000 5 H 2.657534 3.696654 2.098511 1.086683 0.000000 6 H 3.879059 4.950492 3.696670 1.082602 1.810152 7 C 1.404371 2.157958 2.167218 2.420721 2.758194 8 H 2.159765 2.479331 3.088822 3.398489 3.833535 9 C 2.420734 3.394637 2.758203 1.404350 2.167224 10 H 3.398502 4.278827 3.833542 2.159750 3.088843 11 C 2.851006 3.655360 2.899962 2.041391 2.333152 12 H 3.541477 4.328322 3.791767 2.368254 3.030790 13 H 3.536857 4.352729 3.262132 2.356725 2.330967 14 C 2.041090 2.522554 2.333023 2.851251 2.900019 15 H 2.356601 2.580697 2.330940 3.537081 3.262188 16 H 2.368079 2.546741 3.030755 3.541823 3.791911 6 7 8 9 10 6 H 0.000000 7 C 3.394628 0.000000 8 H 4.278823 1.089152 0.000000 9 C 2.157959 1.387084 2.143297 0.000000 10 H 2.479350 2.143295 2.456566 1.089155 0.000000 11 C 2.522853 3.032163 3.891544 2.689548 3.416470 12 H 2.546999 3.341749 4.020373 2.781343 3.175881 13 H 2.580820 3.881022 4.834525 3.408831 4.156487 14 C 3.655592 2.689463 3.416351 3.032274 3.891692 15 H 4.352914 3.408866 4.156497 3.881165 4.834692 16 H 4.328656 2.781410 3.175895 3.342019 4.020691 11 12 13 14 15 11 C 0.000000 12 H 1.084036 0.000000 13 H 1.083563 1.818058 0.000000 14 C 1.413692 2.161747 2.163988 0.000000 15 H 2.163966 3.073516 2.481923 1.083575 0.000000 16 H 2.161733 2.474354 3.073508 1.084047 1.818050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259283 3.9383509 2.4886738 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2404143777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000204 -0.000001 0.000165 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107296581708 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032895911 -0.007883988 -0.007424336 2 1 -0.000490434 -0.000407241 -0.000359614 3 1 0.002351466 0.000871958 0.001117765 4 6 -0.032909920 0.007829658 -0.007426451 5 1 0.002352442 -0.000867636 0.001118127 6 1 -0.000492635 0.000406826 -0.000360310 7 6 0.004042134 -0.010443578 -0.005166190 8 1 0.001041830 0.000453741 0.001253778 9 6 0.004024431 0.010452504 -0.005165901 10 1 0.001042693 -0.000451664 0.001253665 11 6 0.029498410 -0.016236771 0.012082089 12 1 -0.001760296 0.000635096 -0.000541595 13 1 -0.001760111 0.000644095 -0.000959861 14 6 0.029473578 0.016283364 0.012080750 15 1 -0.001758173 -0.000647155 -0.000959978 16 1 -0.001759504 -0.000639207 -0.000541939 ------------------------------------------------------------------- Cartesian Forces: Max 0.032909920 RMS 0.010508981 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 = 0.000013469 at pt 17 Maximum DWI gradient std dev = 0.010497424 at pt 13 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52256 # 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 0.299816 1.397499 0.501611 2 1 0 0.226034 2.473051 0.397296 3 1 0 0.079191 1.054581 1.509660 4 6 0 0.302411 -1.397090 0.501614 5 1 0 0.081044 -1.054561 1.509620 6 1 0 0.230469 -2.472751 0.397236 7 6 0 1.239030 0.689248 -0.288597 8 1 0 1.837276 1.232962 -1.017825 9 6 0 1.240287 -0.687123 -0.288603 10 1 0 1.839522 -1.229732 -1.017845 11 6 0 -1.435261 -0.716546 -0.230623 12 1 0 -1.350602 -1.234369 -1.179847 13 1 0 -2.043002 -1.238865 0.499561 14 6 0 -1.436476 0.714188 -0.230502 15 1 0 -2.045197 1.235304 0.499745 16 1 0 -1.352872 1.232282 -1.179686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083115 0.000000 3 H 1.087396 1.808583 0.000000 4 C 2.794590 3.872300 2.660201 0.000000 5 H 2.660177 3.701667 2.109143 1.087384 0.000000 6 H 3.872278 4.945804 3.701681 1.083105 1.808587 7 C 1.417099 2.162999 2.170811 2.419606 2.759600 8 H 2.167842 2.477194 3.083968 3.403186 3.834722 9 C 2.419622 3.389080 2.759605 1.417077 2.170820 10 H 3.403202 4.279787 3.834727 2.167827 3.083993 11 C 2.831227 3.650714 2.908443 2.004699 2.332784 12 H 3.532409 4.326445 3.810124 2.363523 3.052077 13 H 3.526928 4.351701 3.283885 2.350745 2.359186 14 C 2.004399 2.500334 2.332655 2.831469 2.908498 15 H 2.350616 2.588629 2.359155 3.527146 3.283935 16 H 2.363352 2.553297 3.052042 3.532750 3.810266 6 7 8 9 10 6 H 0.000000 7 C 3.389071 0.000000 8 H 4.279782 1.088713 0.000000 9 C 2.163001 1.376372 2.138898 0.000000 10 H 2.477216 2.138897 2.462695 1.088716 0.000000 11 C 2.500623 3.021829 3.889700 2.676338 3.406946 12 H 2.553539 3.346763 4.034419 2.794011 3.194238 13 H 2.588747 3.887229 4.844476 3.421346 4.168524 14 C 3.650936 2.676252 3.406825 3.021937 3.889845 15 H 4.351877 3.421374 4.168527 3.887366 4.844638 16 H 4.326767 2.794079 3.194252 3.347030 4.034734 11 12 13 14 15 11 C 0.000000 12 H 1.084589 0.000000 13 H 1.084129 1.816548 0.000000 14 C 1.430734 2.169217 2.171470 0.000000 15 H 2.171446 3.066395 2.474170 1.084142 0.000000 16 H 2.169202 2.466652 3.066385 1.084602 1.816538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371763 3.9731994 2.5035690 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3268542592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100376514330 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.22D-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=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.64D-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 -0.046259745 -0.011462010 -0.011346520 2 1 -0.000731540 -0.000572974 -0.000531737 3 1 0.003170221 0.001237335 0.001418981 4 6 -0.046279844 0.011385160 -0.011348209 5 1 0.003172182 -0.001231395 0.001419619 6 1 -0.000734482 0.000572266 -0.000532757 7 6 0.004986586 -0.012402801 -0.006882737 8 1 0.001585610 0.000716389 0.001897279 9 6 0.004965866 0.012413896 -0.006882382 10 1 0.001586984 -0.000713298 0.001897160 11 6 0.041972442 -0.021906775 0.017448801 12 1 -0.002316848 0.000961947 -0.000665299 13 1 -0.002371706 0.000975527 -0.001337283 14 6 0.041938679 0.021973491 0.017448162 15 1 -0.002368890 -0.000979639 -0.001337584 16 1 -0.002315513 -0.000967119 -0.000665493 ------------------------------------------------------------------- Cartesian Forces: Max 0.046279844 RMS 0.014732074 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 = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006502958 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78383 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282350 1.393112 0.497131 2 1 0 0.222519 2.470485 0.394795 3 1 0 0.092944 1.060013 1.515926 4 6 0 0.284937 -1.392731 0.497134 5 1 0 0.094806 -1.059968 1.515889 6 1 0 0.226941 -2.470189 0.394730 7 6 0 1.240778 0.684902 -0.291123 8 1 0 1.844660 1.236366 -1.009042 9 6 0 1.242028 -0.682773 -0.291128 10 1 0 1.846912 -1.233122 -1.009063 11 6 0 -1.419300 -0.724603 -0.223942 12 1 0 -1.360524 -1.230005 -1.182796 13 1 0 -2.053447 -1.234461 0.493833 14 6 0 -1.420527 0.722271 -0.223821 15 1 0 -2.055629 1.230881 0.494016 16 1 0 -1.362787 1.227895 -1.182635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083876 0.000000 3 H 1.088472 1.806420 0.000000 4 C 2.785844 3.865076 2.662847 0.000000 5 H 2.662826 3.706382 2.119983 1.088459 0.000000 6 H 3.865054 4.940676 3.706395 1.083865 1.806427 7 C 1.428807 2.166944 2.173398 2.418996 2.761000 8 H 2.175762 2.474904 3.078161 3.407852 3.835417 9 C 2.419014 3.384217 2.761004 1.428783 2.173409 10 H 3.407871 4.280909 3.835420 2.175746 3.078189 11 C 2.810743 3.645133 2.915283 1.967426 2.330664 12 H 3.521637 4.323014 3.826206 2.357156 3.070797 13 H 3.515692 4.349305 3.303979 2.343736 2.385379 14 C 1.967127 2.477608 2.330533 2.810981 2.915338 15 H 2.343602 2.595461 2.385343 3.515907 3.304026 16 H 2.356987 2.558420 3.070761 3.521974 3.826347 6 7 8 9 10 6 H 0.000000 7 C 3.384207 0.000000 8 H 4.280904 1.088207 0.000000 9 C 2.166947 1.367675 2.135804 0.000000 10 H 2.474930 2.135803 2.469490 1.088210 0.000000 11 C 2.477888 3.011185 3.887830 2.662504 3.397521 12 H 2.558649 3.350929 4.048010 2.804962 3.212139 13 H 2.595575 3.892561 4.853747 3.432299 4.179892 14 C 3.645346 2.662419 3.397398 3.011292 3.887972 15 H 4.349471 3.432322 4.179888 3.892693 4.853904 16 H 4.323325 2.805030 3.212153 3.351194 4.048322 11 12 13 14 15 11 C 0.000000 12 H 1.085489 0.000000 13 H 1.085033 1.814179 0.000000 14 C 1.446874 2.175917 2.178167 0.000000 15 H 2.178141 3.057912 2.465343 1.085047 0.000000 16 H 2.175900 2.457901 3.057900 1.085502 1.814165 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498481 4.0104696 2.5189285 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4345166168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916021972168E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054794123 -0.014288359 -0.014764218 2 1 -0.001002368 -0.000721424 -0.000700652 3 1 0.003501619 0.001460266 0.001367919 4 6 -0.054821235 0.014198087 -0.014766294 5 1 0.003504345 -0.001453744 0.001368778 6 1 -0.001005879 0.000720352 -0.000701824 7 6 0.004811798 -0.011837972 -0.007527839 8 1 0.001975553 0.000929005 0.002427912 9 6 0.004792653 0.011849185 -0.007527452 10 1 0.001977378 -0.000925186 0.002427808 11 6 0.050528319 -0.024430746 0.021336134 12 1 -0.002451505 0.001250095 -0.000577233 13 1 -0.002529718 0.001268234 -0.001560187 14 6 0.050488882 0.024510373 0.021334959 15 1 -0.002526175 -0.001272568 -0.001560488 16 1 -0.002449544 -0.001255597 -0.000577322 ------------------------------------------------------------------- Cartesian Forces: Max 0.054821235 RMS 0.017437019 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 = 0.000018825 at pt 45 Maximum DWI gradient std dev = 0.004530596 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04510 # 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 0.264842 1.388440 0.492177 2 1 0 0.218372 2.467680 0.391957 3 1 0 0.105653 1.065433 1.520810 4 6 0 0.267420 -1.388088 0.492178 5 1 0 0.107525 -1.065364 1.520777 6 1 0 0.222780 -2.467388 0.391887 7 6 0 1.242139 0.681483 -0.293426 8 1 0 1.852364 1.240071 -0.999514 9 6 0 1.243383 -0.679351 -0.293431 10 1 0 1.854623 -1.236812 -0.999536 11 6 0 -1.403006 -0.732134 -0.217012 12 1 0 -1.369215 -1.225164 -1.184795 13 1 0 -2.062620 -1.229570 0.488177 14 6 0 -1.404246 0.729827 -0.216892 15 1 0 -2.064788 1.225975 0.488359 16 1 0 -1.371471 1.223034 -1.184635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084879 0.000000 3 H 1.089845 1.803694 0.000000 4 C 2.776529 3.857382 2.665336 0.000000 5 H 2.665318 3.710650 2.130797 1.089831 0.000000 6 H 3.857361 4.935069 3.710661 1.084868 1.803703 7 C 1.439468 2.169872 2.174964 2.418755 2.762274 8 H 2.183433 2.472478 3.071406 3.412391 3.835539 9 C 2.418776 3.379972 2.762277 1.439443 2.174978 10 H 3.412412 4.282153 3.835541 2.183417 3.071436 11 C 2.789534 3.638477 2.920158 1.929650 2.326512 12 H 3.509031 4.317831 3.839579 2.348906 3.086489 13 H 3.503009 4.345324 3.321863 2.335430 2.408891 14 C 1.929354 2.454326 2.326378 2.789769 2.920215 15 H 2.335292 2.600758 2.408847 3.503218 3.321907 16 H 2.348739 2.561714 3.086448 3.509362 3.839720 6 7 8 9 10 6 H 0.000000 7 C 3.379961 0.000000 8 H 4.282148 1.087637 0.000000 9 C 2.169877 1.360835 2.133914 0.000000 10 H 2.472506 2.133913 2.476884 1.087640 0.000000 11 C 2.454596 3.000157 3.885786 2.648018 3.388095 12 H 2.561932 3.353954 4.060822 2.813914 3.229177 13 H 2.600869 3.896724 4.862042 3.441411 4.190243 14 C 3.638681 2.647932 3.387971 3.000263 3.885926 15 H 4.345480 3.441428 4.190232 3.896853 4.862194 16 H 4.318133 2.813980 3.229190 3.354217 4.061131 11 12 13 14 15 11 C 0.000000 12 H 1.086657 0.000000 13 H 1.086198 1.810985 0.000000 14 C 1.461961 2.181754 2.183990 0.000000 15 H 2.183963 3.048171 2.455546 1.086213 0.000000 16 H 2.181736 2.448199 3.048156 1.086671 1.810968 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643085 4.0504715 2.5349102 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5671337792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817247692343E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059502332 -0.016384949 -0.017605734 2 1 -0.001282429 -0.000845957 -0.000862761 3 1 0.003462368 0.001559264 0.001104184 4 6 -0.059536755 0.016288426 -0.017608845 5 1 0.003465603 -0.001552873 0.001105151 6 1 -0.001286366 0.000844485 -0.000864016 7 6 0.003923520 -0.010022634 -0.007432267 8 1 0.002219450 0.001087190 0.002844877 9 6 0.003908036 0.010032606 -0.007431841 10 1 0.002221615 -0.001082912 0.002844827 11 6 0.055859231 -0.024677159 0.023959595 12 1 -0.002277983 0.001475354 -0.000365667 13 1 -0.002359532 0.001496151 -0.001639302 14 6 0.055816515 0.024763771 0.023957071 15 1 -0.002355478 -0.001500142 -0.001639548 16 1 -0.002275464 -0.001480620 -0.000365724 ------------------------------------------------------------------- Cartesian Forces: Max 0.059536755 RMS 0.018978630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014004 at pt 45 Maximum DWI gradient std dev = 0.003304217 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30636 # 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 0.247348 1.383512 0.486757 2 1 0 0.213509 2.464641 0.388734 3 1 0 0.117103 1.070749 1.524290 4 6 0 0.249915 -1.383188 0.486757 5 1 0 0.118987 -1.070659 1.524260 6 1 0 0.217903 -2.464355 0.388660 7 6 0 1.243108 0.678855 -0.295506 8 1 0 1.860280 1.244033 -0.989244 9 6 0 1.244349 -0.676720 -0.295511 10 1 0 1.862547 -1.240759 -0.989266 11 6 0 -1.386428 -0.739106 -0.209852 12 1 0 -1.376488 -1.219909 -1.185829 13 1 0 -2.070325 -1.224265 0.482740 14 6 0 -1.387681 0.736825 -0.209733 15 1 0 -2.072479 1.220657 0.482921 16 1 0 -1.378734 1.217763 -1.185669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086091 0.000000 3 H 1.091448 1.800477 0.000000 4 C 2.766701 3.849250 2.667568 0.000000 5 H 2.667554 3.714391 2.141408 1.091434 0.000000 6 H 3.849229 4.928998 3.714401 1.086079 1.800489 7 C 1.449143 2.171932 2.175575 2.418759 2.763331 8 H 2.190795 2.469931 3.063747 3.416745 3.835049 9 C 2.418782 3.376236 2.763332 1.449117 2.175591 10 H 3.416769 4.283480 3.835050 2.190779 3.063780 11 C 2.767670 3.630717 2.922915 1.891487 2.320204 12 H 3.494594 4.310829 3.850022 2.338673 3.098920 13 H 3.488858 4.339674 3.337178 2.325680 2.429289 14 C 1.891196 2.430498 2.320068 2.767900 2.922973 15 H 2.325540 2.604249 2.429237 3.489060 3.337220 16 H 2.338509 2.562945 3.098874 3.494918 3.850163 6 7 8 9 10 6 H 0.000000 7 C 3.376225 0.000000 8 H 4.283475 1.087014 0.000000 9 C 2.171938 1.355576 2.133057 0.000000 10 H 2.469963 2.133056 2.484794 1.087016 0.000000 11 C 2.430757 2.988715 3.883479 2.632910 3.378607 12 H 2.563151 3.355632 4.072631 2.820727 3.245060 13 H 2.604355 3.899536 4.869178 3.448557 4.199352 14 C 3.630912 2.632825 3.378483 2.988820 3.883618 15 H 4.339821 3.448568 4.199334 3.899659 4.869326 16 H 4.311119 2.820792 3.245071 3.355892 4.072936 11 12 13 14 15 11 C 0.000000 12 H 1.088027 0.000000 13 H 1.087556 1.807084 0.000000 14 C 1.475932 2.186709 2.188926 0.000000 15 H 2.188898 3.037350 2.444923 1.087572 0.000000 16 H 2.186691 2.437673 3.037332 1.088041 1.807065 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807382 4.0933029 2.5515807 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264342520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712804256549E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-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=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061452424 -0.017766682 -0.019817961 2 1 -0.001546018 -0.000937986 -0.001011702 3 1 0.003186998 0.001569284 0.000746587 4 6 -0.061494026 0.017669059 -0.019822663 5 1 0.003190498 -0.001563468 0.000747523 6 1 -0.001550241 0.000936160 -0.001012986 7 6 0.002717310 -0.007923032 -0.006937127 8 1 0.002347466 0.001194612 0.003165289 9 6 0.002705680 0.007931131 -0.006936615 10 1 0.002349871 -0.001190107 0.003165311 11 6 0.058710392 -0.023569166 0.025572922 12 1 -0.001921506 0.001634292 -0.000108403 13 1 -0.001997702 0.001653650 -0.001605006 14 6 0.058665664 0.023658262 0.025568520 15 1 -0.001993377 -0.001657005 -0.001605204 16 1 -0.001918584 -0.001639005 -0.000108486 ------------------------------------------------------------------- Cartesian Forces: Max 0.061494026 RMS 0.019695502 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 = 0.000010188 at pt 45 Maximum DWI gradient std dev = 0.002475936 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56762 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229915 1.378374 0.480898 2 1 0 0.207903 2.461401 0.385094 3 1 0 0.127177 1.075909 1.526420 4 6 0 0.232469 -1.378078 0.480897 5 1 0 0.129073 -1.075801 1.526393 6 1 0 0.212283 -2.461121 0.385016 7 6 0 1.243701 0.676861 -0.297376 8 1 0 1.868334 1.248214 -0.978218 9 6 0 1.244938 -0.674724 -0.297381 10 1 0 1.870610 -1.244924 -0.978240 11 6 0 -1.369625 -0.745523 -0.202482 12 1 0 -1.382256 -1.214304 -1.185948 13 1 0 -2.076480 -1.218625 0.477645 14 6 0 -1.370891 0.743266 -0.202365 15 1 0 -2.078619 1.215006 0.477825 16 1 0 -1.384492 1.212143 -1.185788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087479 0.000000 3 H 1.093232 1.796866 0.000000 4 C 2.756453 3.840752 2.669505 0.000000 5 H 2.669496 3.717604 2.151712 1.093218 0.000000 6 H 3.840732 4.922523 3.717611 1.087466 1.796880 7 C 1.457941 2.173298 2.175339 2.418899 2.764120 8 H 2.197812 2.467281 3.055247 3.420889 3.833948 9 C 2.418926 3.372906 2.764120 1.457915 2.175356 10 H 3.420915 4.284871 3.833947 2.197798 3.055281 11 C 2.745264 3.621905 2.923549 1.853062 2.311750 12 H 3.478427 4.302044 3.857513 2.326485 3.108069 13 H 3.473308 4.332385 3.349764 2.314451 2.446372 14 C 1.852779 2.406176 2.311613 2.745489 2.923611 15 H 2.314310 2.605817 2.446311 3.473503 3.349805 16 H 2.326325 2.562038 3.108019 3.478742 3.857655 6 7 8 9 10 6 H 0.000000 7 C 3.372894 0.000000 8 H 4.284866 1.086350 0.000000 9 C 2.173305 1.351586 2.133038 0.000000 10 H 2.467316 2.133038 2.493139 1.086352 0.000000 11 C 2.406421 2.976853 3.880867 2.617243 3.369024 12 H 2.562232 3.355848 4.083317 2.825393 3.259634 13 H 2.605918 3.900913 4.875078 3.453739 4.207114 14 C 3.622091 2.617159 3.368902 2.976959 3.881006 15 H 4.332522 3.453744 4.207090 3.901033 4.875222 16 H 4.302323 2.825456 3.259642 3.356105 4.083619 11 12 13 14 15 11 C 0.000000 12 H 1.089551 0.000000 13 H 1.089056 1.802639 0.000000 14 C 1.488789 2.190809 2.193008 0.000000 15 H 2.192980 3.025659 2.433631 1.089072 0.000000 16 H 2.190791 2.426448 3.025639 1.089566 1.802618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991746 4.1389203 2.5689396 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125898224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606488218265E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-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 -0.061335851 -0.018450965 -0.021368574 2 1 -0.001772125 -0.000992352 -0.001142890 3 1 0.002778524 0.001521487 0.000371662 4 6 -0.061384203 0.018356106 -0.021375326 5 1 0.002782062 -0.001516468 0.000372465 6 1 -0.001776520 0.000990235 -0.001144188 7 6 0.001439406 -0.006010010 -0.006255362 8 1 0.002386889 0.001256597 0.003404105 9 6 0.001431005 0.006016052 -0.006254749 10 1 0.002389413 -0.001252036 0.003404227 11 6 0.059573469 -0.021700107 0.026341348 12 1 -0.001477812 0.001731985 0.000143911 13 1 -0.001545623 0.001743977 -0.001487459 14 6 0.059527280 0.021788067 0.026334708 15 1 -0.001541261 -0.001746578 -0.001487606 16 1 -0.001474652 -0.001735992 0.000143728 ------------------------------------------------------------------- Cartesian Forces: Max 0.061384203 RMS 0.019788382 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= -0.0038892979 Current lowest Hessian eigenvalue = 0.0003107988 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007936 at pt 45 Maximum DWI gradient std dev = 0.001967292 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82890 # 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 0.212585 1.373083 0.474633 2 1 0 0.201557 2.458004 0.381005 3 1 0 0.135844 1.080905 1.527303 4 6 0 0.215124 -1.372814 0.474629 5 1 0 0.137751 -1.080781 1.527279 6 1 0 0.205922 -2.457731 0.380922 7 6 0 1.243938 0.675355 -0.299056 8 1 0 1.876488 1.252581 -0.966397 9 6 0 1.245173 -0.673216 -0.299061 10 1 0 1.878772 -1.249276 -0.966418 11 6 0 -1.352653 -0.751402 -0.194927 12 1 0 -1.386518 -1.208394 -1.185239 13 1 0 -2.081089 -1.212714 0.472989 14 6 0 -1.353932 0.749170 -0.194812 15 1 0 -2.083213 1.209087 0.473169 16 1 0 -1.388744 1.206220 -1.185080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089009 0.000000 3 H 1.095158 1.792964 0.000000 4 C 2.745898 3.831985 2.671169 0.000000 5 H 2.671164 3.720352 2.161687 1.095144 0.000000 6 H 3.831967 4.915737 3.720356 1.088996 1.792978 7 C 1.465984 2.174138 2.174381 2.419099 2.764627 8 H 2.204464 2.464534 3.045957 3.424819 3.832259 9 C 2.419128 3.369891 2.764626 1.465958 2.174399 10 H 3.424847 4.286319 3.832257 2.204451 3.045992 11 C 2.722447 3.612140 2.922165 1.814493 2.301258 12 H 3.460684 4.291570 3.862170 2.312457 3.114070 13 H 3.456485 4.323552 3.359621 2.301788 2.460118 14 C 1.814221 2.381433 2.301121 2.722665 2.922231 15 H 2.301649 2.605468 2.460050 3.456670 3.359662 16 H 2.312303 2.559032 3.114016 3.460989 3.862312 6 7 8 9 10 6 H 0.000000 7 C 3.369878 0.000000 8 H 4.286313 1.085658 0.000000 9 C 2.174147 1.348572 2.133680 0.000000 10 H 2.464573 2.133681 2.501859 1.085661 0.000000 11 C 2.381663 2.964584 3.877946 2.601088 3.359343 12 H 2.559213 3.354568 4.092860 2.827990 3.272870 13 H 2.605564 3.900853 4.879746 3.457041 4.213517 14 C 3.612316 2.601008 3.359223 2.964691 3.878084 15 H 4.323680 3.457041 4.213487 3.900969 4.879886 16 H 4.291837 2.828050 3.272875 3.354822 4.093158 11 12 13 14 15 11 C 0.000000 12 H 1.091195 0.000000 13 H 1.090660 1.797823 0.000000 14 C 1.500572 2.194098 2.196293 0.000000 15 H 2.196267 3.013290 2.421801 1.090676 0.000000 16 H 2.194081 2.414615 3.013266 1.091210 1.797800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195550 4.1872015 2.5869414 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1247817849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501250751535E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059526344 -0.018450339 -0.022231134 2 1 -0.001945213 -0.001005901 -0.001253338 3 1 0.002309369 0.001440185 0.000025111 4 6 -0.059580739 0.018361323 -0.022240282 5 1 0.002312756 -0.001436050 0.000025687 6 1 -0.001949671 0.001003602 -0.001254632 7 6 0.000224933 -0.004439616 -0.005499398 8 1 0.002358265 0.001278153 0.003570076 9 6 0.000218806 0.004443692 -0.005498678 10 1 0.002360805 -0.001273682 0.003570308 11 6 0.058715735 -0.019392705 0.026348783 12 1 -0.001014662 0.001775839 0.000361253 13 1 -0.001072591 0.001773310 -0.001312140 14 6 0.058668390 0.019476495 0.026339716 15 1 -0.001068400 -0.001775179 -0.001312259 16 1 -0.001011439 -0.001779129 0.000360927 ------------------------------------------------------------------- Cartesian Forces: Max 0.059580739 RMS 0.019354572 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660644 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09017 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195394 1.367702 0.467992 2 1 0 0.194484 2.454506 0.376420 3 1 0 0.143136 1.085768 1.527060 4 6 0 0.197917 -1.367457 0.467985 5 1 0 0.145055 -1.085631 1.527037 6 1 0 0.198833 -2.454242 0.376332 7 6 0 1.243840 0.674212 -0.300567 8 1 0 1.884742 1.257121 -0.953695 9 6 0 1.245074 -0.672072 -0.300572 10 1 0 1.887035 -1.253801 -0.953715 11 6 0 -1.335563 -0.756766 -0.187206 12 1 0 -1.389333 -1.202194 -1.183806 13 1 0 -2.084212 -1.206576 0.468843 14 6 0 -1.336856 0.754558 -0.187093 15 1 0 -2.086323 1.202944 0.469022 16 1 0 -1.391548 1.200010 -1.183648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090656 0.000000 3 H 1.097197 1.788869 0.000000 4 C 2.735160 3.823062 2.672630 0.000000 5 H 2.672631 3.722760 2.171400 1.097183 0.000000 6 H 3.823044 4.908750 3.722761 1.090643 1.788885 7 C 1.473380 2.174605 2.172820 2.419306 2.764872 8 H 2.210728 2.461688 3.035901 3.428552 3.830017 9 C 2.419338 3.367128 2.764870 1.473356 2.172838 10 H 3.428582 4.287835 3.830014 2.210717 3.035936 11 C 2.699348 3.601526 2.918937 1.775888 2.288889 12 H 3.441535 4.279514 3.864198 2.296756 3.117147 13 H 3.438534 4.313296 3.366860 2.287793 2.470635 14 C 1.775633 2.356347 2.288755 2.699556 2.919007 15 H 2.287658 2.603280 2.470559 3.438708 3.366901 16 H 2.296611 2.554030 3.117089 3.441828 3.864340 6 7 8 9 10 6 H 0.000000 7 C 3.367114 0.000000 8 H 4.287829 1.084949 0.000000 9 C 2.174614 1.346285 2.134838 0.000000 10 H 2.461729 2.134838 2.510923 1.084951 0.000000 11 C 2.356559 2.951927 3.874740 2.584514 3.349585 12 H 2.554198 3.351807 4.101311 2.828645 3.284843 13 H 2.603368 3.899396 4.883238 3.458590 4.218614 14 C 3.601692 2.584439 3.349468 2.952035 3.874879 15 H 4.313414 3.458585 4.218580 3.899509 4.883375 16 H 4.279767 2.828704 3.284846 3.352058 4.101605 11 12 13 14 15 11 C 0.000000 12 H 1.092936 0.000000 13 H 1.092339 1.792798 0.000000 14 C 1.511325 2.196604 2.198827 0.000000 15 H 2.198804 3.000387 2.409521 1.092355 0.000000 16 H 2.196589 2.402205 3.000361 1.092950 1.792775 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417618 4.2379993 2.6055144 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3617140547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399679119531E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056186490 -0.017762053 -0.022371604 2 1 -0.002053704 -0.000976363 -0.001340949 3 1 0.001829722 0.001343717 -0.000266513 4 6 -0.056245826 0.017681529 -0.022383330 5 1 0.001832803 -0.001340454 -0.000266226 6 1 -0.002058113 0.000973999 -0.001342225 7 6 -0.000851701 -0.003216928 -0.004722444 8 1 0.002276053 0.001262674 0.003665960 9 6 -0.000856512 0.003219275 -0.004721634 10 1 0.002278498 -0.001258412 0.003666312 11 6 0.056242651 -0.016802090 0.025620081 12 1 -0.000579277 0.001772504 0.000526767 13 1 -0.000625185 0.001747879 -0.001099470 14 6 0.056194567 0.016878993 0.025608595 15 1 -0.000621343 -0.001749120 -0.001099588 16 1 -0.000576144 -0.001775150 0.000526268 ------------------------------------------------------------------- Cartesian Forces: Max 0.056245826 RMS 0.018427242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488928 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35146 # 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 0.178379 1.362298 0.460996 2 1 0 0.186684 2.450972 0.371255 3 1 0 0.149135 1.090582 1.525812 4 6 0 0.180882 -1.362077 0.460986 5 1 0 0.151065 -1.090434 1.525790 6 1 0 0.191017 -2.450716 0.371163 7 6 0 1.243423 0.673336 -0.301928 8 1 0 1.893145 1.261837 -0.939957 9 6 0 1.244656 -0.671196 -0.301933 10 1 0 1.895447 -1.258501 -0.939975 11 6 0 -1.318400 -0.761627 -0.179332 12 1 0 -1.390796 -1.195683 -1.181754 13 1 0 -2.085943 -1.200227 0.465263 14 6 0 -1.319708 0.759441 -0.179223 15 1 0 -2.088040 1.196591 0.465442 16 1 0 -1.392999 1.193490 -1.181599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092398 0.000000 3 H 1.099326 1.784677 0.000000 4 C 2.724376 3.814109 2.674023 0.000000 5 H 2.674028 3.725020 2.181017 1.099312 0.000000 6 H 3.814093 4.901689 3.725018 1.092385 1.784692 7 C 1.480217 2.174824 2.170759 2.419491 2.764903 8 H 2.216570 2.458724 3.025048 3.432114 3.827262 9 C 2.419525 3.364582 2.764901 1.480194 2.170777 10 H 3.432146 4.289450 3.827258 2.216563 3.025081 11 C 2.676083 3.590155 2.914078 1.737353 2.274837 12 H 3.421141 4.265954 3.863847 2.279573 3.117564 13 H 3.419606 4.301735 3.371668 2.272600 2.478100 14 C 1.737119 2.330991 2.274709 2.676281 2.914152 15 H 2.272474 2.599368 2.478019 3.419767 3.371708 16 H 2.279440 2.547158 3.117506 3.421419 3.863987 6 7 8 9 10 6 H 0.000000 7 C 3.364567 0.000000 8 H 4.289443 1.084228 0.000000 9 C 2.174834 1.344532 2.136405 0.000000 10 H 2.458768 2.136406 2.520338 1.084230 0.000000 11 C 2.331182 2.938892 3.871302 2.567580 3.339802 12 H 2.547311 3.347601 4.108787 2.827504 3.295724 13 H 2.599447 3.896602 4.885647 3.458519 4.222506 14 C 3.590310 2.567511 3.339692 2.939004 3.871441 15 H 4.301841 3.458512 4.222468 3.896710 4.885779 16 H 4.266194 2.827562 3.295725 3.347848 4.109077 11 12 13 14 15 11 C 0.000000 12 H 1.094759 0.000000 13 H 1.094072 1.787712 0.000000 14 C 1.521068 2.198325 2.200631 0.000000 15 H 2.200612 2.987034 2.396818 1.094087 0.000000 16 H 2.198314 2.389173 2.987006 1.094772 1.787690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656524 4.2911736 2.6245705 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6219357208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304292335057E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051343628 -0.016363275 -0.021742108 2 1 -0.002088068 -0.000901521 -0.001403958 3 1 0.001374726 0.001245882 -0.000488003 4 6 -0.051406178 0.016293613 -0.021756326 5 1 0.001377387 -0.001243410 -0.000488032 6 1 -0.002092311 0.000899207 -0.001405204 7 6 -0.001743529 -0.002289274 -0.003944603 8 1 0.002149877 0.001211180 0.003688752 9 6 -0.001747858 0.002290224 -0.003943738 10 1 0.002152109 -0.001207226 0.003689228 11 6 0.052144642 -0.013988154 0.024138166 12 1 -0.000204818 0.001726078 0.000631296 13 1 -0.000235250 0.001672097 -0.000865241 14 6 0.052096689 0.014055654 0.024124535 15 1 -0.000231893 -0.001672868 -0.000865373 16 1 -0.000201895 -0.001728208 0.000630612 ------------------------------------------------------------------- Cartesian Forces: Max 0.052144642 RMS 0.016999916 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431137 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61275 # 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 0.161583 1.356958 0.453650 2 1 0 0.178121 2.447479 0.365359 3 1 0 0.153955 1.095500 1.523666 4 6 0 0.164064 -1.356759 0.453634 5 1 0 0.155894 -1.095344 1.523644 6 1 0 0.182437 -2.447233 0.365262 7 6 0 1.242690 0.672653 -0.303156 8 1 0 1.901814 1.266752 -0.924912 9 6 0 1.243921 -0.670513 -0.303160 10 1 0 1.904125 -1.263401 -0.924928 11 6 0 -1.301210 -0.765969 -0.171308 12 1 0 -1.391024 -1.188788 -1.179184 13 1 0 -2.086384 -1.193645 0.462304 14 6 0 -1.302534 0.763805 -0.171205 15 1 0 -2.088469 1.190005 0.462482 16 1 0 -1.393216 1.186587 -1.179031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094215 0.000000 3 H 1.101523 1.780479 0.000000 4 C 2.713719 3.805289 2.675565 0.000000 5 H 2.675575 3.727427 2.190844 1.101510 0.000000 6 H 3.805275 4.894714 3.727421 1.094203 1.780494 7 C 1.486546 2.174908 2.168276 2.419645 2.764803 8 H 2.221930 2.455612 3.013282 3.435546 3.824023 9 C 2.419681 3.362250 2.764800 1.486527 2.168293 10 H 3.435580 4.291219 3.824018 2.221927 3.013313 11 C 2.652764 3.578084 2.907836 1.699004 2.259315 12 H 3.399641 4.250914 3.861389 2.261108 3.115600 13 H 3.399854 4.288959 3.374284 2.256369 2.482724 14 C 1.698798 2.305428 2.259197 2.652948 2.907913 15 H 2.256255 2.593859 2.482641 3.399999 3.374322 16 H 2.260990 2.538521 3.115543 3.399902 3.861528 6 7 8 9 10 6 H 0.000000 7 C 3.362233 0.000000 8 H 4.291211 1.083503 0.000000 9 C 2.174918 1.343167 2.138316 0.000000 10 H 2.455658 2.138317 2.530154 1.083504 0.000000 11 C 2.305594 2.925483 3.867717 2.550331 3.330098 12 H 2.538656 3.341981 4.115472 2.824705 3.305785 13 H 2.593926 3.892523 4.887090 3.456954 4.225333 14 C 3.578227 2.550272 3.329997 2.925597 3.867858 15 H 4.289052 3.456946 4.225294 3.892629 4.887219 16 H 4.251138 2.824763 3.305786 3.342224 4.115758 11 12 13 14 15 11 C 0.000000 12 H 1.096656 0.000000 13 H 1.095841 1.782703 0.000000 14 C 1.529775 2.199199 2.201673 0.000000 15 H 2.201659 2.973240 2.383651 1.095855 0.000000 16 H 2.199193 2.375377 2.973208 1.096669 1.782682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910724 4.3466112 2.6440031 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9039994121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217719293799E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044941012 -0.014211477 -0.020280527 2 1 -0.002038666 -0.000778826 -0.001440379 3 1 0.000969645 0.001157319 -0.000630212 4 6 -0.045004091 0.014154772 -0.020296733 5 1 0.000971819 -0.001155515 -0.000630553 6 1 -0.002042602 0.000776681 -0.001441570 7 6 -0.002409622 -0.001590143 -0.003166286 8 1 0.001985087 0.001121246 0.003628788 9 6 -0.002414170 0.001590118 -0.003165429 10 1 0.001986983 -0.001117693 0.003629379 11 6 0.046329867 -0.010963284 0.021856270 12 1 0.000084392 0.001636577 0.000670059 13 1 0.000074415 0.001547190 -0.000621517 14 6 0.046283751 0.011019073 0.021841175 15 1 0.000077191 -0.001547682 -0.000621681 16 1 0.000087014 -0.001638355 0.000669216 ------------------------------------------------------------------- Cartesian Forces: Max 0.046329867 RMS 0.015041607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509072 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87404 # 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 0.145076 1.351812 0.445928 2 1 0 0.168693 2.444145 0.358443 3 1 0 0.157744 1.100801 1.520699 4 6 0 0.147532 -1.351633 0.445905 5 1 0 0.159692 -1.100638 1.520674 6 1 0 0.172991 -2.443909 0.358341 7 6 0 1.241627 0.672111 -0.304256 8 1 0 1.910982 1.271918 -0.908082 9 6 0 1.242856 -0.669971 -0.304260 10 1 0 1.913302 -1.268550 -0.908095 11 6 0 -1.284051 -0.769734 -0.163125 12 1 0 -1.390146 -1.181367 -1.176181 13 1 0 -2.085632 -1.186762 0.460049 14 6 0 -1.285393 0.767590 -0.163028 15 1 0 -2.087705 1.183120 0.460226 16 1 0 -1.392327 1.179158 -1.176033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096086 0.000000 3 H 1.103766 1.776381 0.000000 4 C 2.703446 3.796845 2.677633 0.000000 5 H 2.677649 3.730462 2.201440 1.103755 0.000000 6 H 3.796833 4.888056 3.730453 1.096075 1.776393 7 C 1.492379 2.174963 2.165419 2.419778 2.764705 8 H 2.226691 2.452300 3.000350 3.438904 3.820327 9 C 2.419816 3.360166 2.764702 1.492362 2.165434 10 H 3.438939 4.293237 3.820321 2.226693 3.000377 11 C 2.629507 3.565322 2.900507 1.661010 2.242559 12 H 3.377150 4.234311 3.857126 2.241564 3.111518 13 H 3.379440 4.275020 3.375005 2.239287 2.484718 14 C 1.660838 2.279723 2.242456 2.629673 2.900586 15 H 2.239190 2.586867 2.484636 3.379565 3.375040 16 H 2.241467 2.528160 3.111466 3.377388 3.857261 6 7 8 9 10 6 H 0.000000 7 C 3.360148 0.000000 8 H 4.293228 1.082779 0.000000 9 C 2.174972 1.342082 2.140544 0.000000 10 H 2.452347 2.140545 2.540470 1.082780 0.000000 11 C 2.279859 2.911681 3.864136 2.532810 3.320672 12 H 2.528273 3.334946 4.121643 2.820367 3.315454 13 H 2.586918 3.887187 4.887721 3.453994 4.227290 14 C 3.565450 2.532764 3.320583 2.911798 3.864278 15 H 4.275098 3.453985 4.227251 3.887289 4.887847 16 H 4.234517 2.820426 3.315457 3.335184 4.121923 11 12 13 14 15 11 C 0.000000 12 H 1.098627 0.000000 13 H 1.097630 1.777914 0.000000 14 C 1.537325 2.199065 2.201840 0.000000 15 H 2.201833 2.958922 2.369882 1.097641 0.000000 16 H 2.199065 2.360526 2.958887 1.098637 1.777895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178426 4.4042301 2.6636620 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2063772539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142797586571E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036883853 -0.011251525 -0.017915773 2 1 -0.001893008 -0.000605595 -0.001447229 3 1 0.000633626 0.001086748 -0.000687224 4 6 -0.036943355 0.011209456 -0.017932842 5 1 0.000635301 -0.001085457 -0.000687826 6 1 -0.001896457 0.000603721 -0.001448324 7 6 -0.002797714 -0.001056619 -0.002372938 8 1 0.001782337 0.000985230 0.003466603 9 6 -0.002803000 0.001056135 -0.002372179 10 1 0.001783760 -0.000982162 0.003467285 11 6 0.038655386 -0.007733308 0.018710263 12 1 0.000268322 0.001497954 0.000641051 13 1 0.000285927 0.001369564 -0.000377869 14 6 0.038614065 0.007775385 0.018694968 15 1 0.000288073 -0.001369977 -0.000378074 16 1 0.000270591 -0.001499551 0.000640109 ------------------------------------------------------------------- Cartesian Forces: Max 0.038655386 RMS 0.012510449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813706 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13531 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128992 1.347101 0.437741 2 1 0 0.158173 2.441178 0.349897 3 1 0 0.160702 1.107056 1.516936 4 6 0 0.131420 -1.346940 0.437709 5 1 0 0.162659 -1.106886 1.516908 6 1 0 0.162453 -2.440951 0.349788 7 6 0 1.240193 0.671670 -0.305212 8 1 0 1.921125 1.277410 -0.888566 9 6 0 1.241419 -0.669531 -0.305215 10 1 0 1.923451 -1.274025 -0.888575 11 6 0 -1.267035 -0.772770 -0.154746 12 1 0 -1.388326 -1.173153 -1.172816 13 1 0 -2.083767 -1.179447 0.458671 14 6 0 -1.268396 0.770643 -0.154656 15 1 0 -2.085829 1.175802 0.458847 16 1 0 -1.390495 1.170935 -1.172674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097985 0.000000 3 H 1.106024 1.772531 0.000000 4 C 2.694042 3.789230 2.680985 0.000000 5 H 2.681005 3.735062 2.213943 1.106016 0.000000 6 H 3.789221 4.882131 3.735049 1.097977 1.772540 7 C 1.497649 2.175107 2.162194 2.419937 2.764862 8 H 2.230625 2.448702 2.985724 3.442276 3.816199 9 C 2.419976 3.358437 2.764859 1.497637 2.162206 10 H 3.442311 4.295666 3.816191 2.230633 2.985745 11 C 2.606489 3.551809 2.892525 1.623684 2.224878 12 H 3.353779 4.215887 3.851442 2.221176 3.105569 13 H 3.358598 4.259936 3.374264 2.221609 2.484262 14 C 1.623555 2.253965 2.224795 2.606634 2.892604 15 H 2.221535 2.578486 2.484185 3.358700 3.374293 16 H 2.221105 2.515971 3.105526 3.353990 3.851571 6 7 8 9 10 6 H 0.000000 7 C 3.358416 0.000000 8 H 4.295655 1.082077 0.000000 9 C 2.175115 1.341202 2.143099 0.000000 10 H 2.448749 2.143102 2.551436 1.082077 0.000000 11 C 2.254067 2.897454 3.860841 2.515083 3.311943 12 H 2.516058 3.326443 4.127775 2.814592 3.325483 13 H 2.578517 3.880575 4.887776 3.449695 4.228689 14 C 3.551919 2.515051 3.311870 2.897575 3.860984 15 H 4.259996 3.449689 4.228655 3.880672 4.887896 16 H 4.216071 2.814653 3.325489 3.326675 4.128048 11 12 13 14 15 11 C 0.000000 12 H 1.100675 0.000000 13 H 1.099417 1.773535 0.000000 14 C 1.543414 2.197585 2.200875 0.000000 15 H 2.200875 2.943879 2.355250 1.099425 0.000000 16 H 2.197591 2.344089 2.943842 1.100682 1.773520 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456718 4.4639386 2.6832583 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5267114895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825685257772E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027115688 -0.007440251 -0.014587338 2 1 -0.001631546 -0.000380595 -0.001418972 3 1 0.000382284 0.001042008 -0.000655487 4 6 -0.027165587 0.007413735 -0.014603258 5 1 0.000383521 -0.001041054 -0.000656236 6 1 -0.001634264 0.000379079 -0.001419905 7 6 -0.002820186 -0.000633797 -0.001532155 8 1 0.001534392 0.000786304 0.003165104 9 6 -0.002826477 0.000633512 -0.001531628 10 1 0.001535187 -0.000783798 0.003165819 11 6 0.028983607 -0.004359242 0.014642208 12 1 0.000326424 0.001294369 0.000545482 13 1 0.000383417 0.001128258 -0.000143355 14 6 0.028951636 0.004386171 0.014628753 15 1 0.000384952 -0.001128767 -0.000143593 16 1 0.000328327 -0.001295932 0.000544562 ------------------------------------------------------------------- Cartesian Forces: Max 0.028983607 RMS 0.009378524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002626177 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39654 # 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 0.113688 1.343431 0.428835 2 1 0 0.146100 2.439080 0.338183 3 1 0 0.163185 1.115706 1.512287 4 6 0 0.116086 -1.343282 0.428793 5 1 0 0.165151 -1.115528 1.512253 6 1 0 0.150361 -2.438863 0.338068 7 6 0 1.238314 0.671310 -0.305917 8 1 0 1.933351 1.283276 -0.864459 9 6 0 1.239535 -0.669170 -0.305920 10 1 0 1.935682 -1.279872 -0.864463 11 6 0 -1.250498 -0.774713 -0.146083 12 1 0 -1.385905 -1.163649 -1.169113 13 1 0 -2.080838 -1.171490 0.458626 14 6 0 -1.251877 0.772600 -0.146001 15 1 0 -2.082890 1.167839 0.458799 16 1 0 -1.388059 1.161418 -1.168978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099870 0.000000 3 H 1.108231 1.769217 0.000000 4 C 2.686714 3.783566 2.687527 0.000000 5 H 2.687549 3.743533 2.231235 1.108226 0.000000 6 H 3.783561 4.877945 3.743517 1.099865 1.769222 7 C 1.502128 2.175501 2.158530 2.420285 2.765902 8 H 2.233249 2.444687 2.968247 3.445833 3.811765 9 C 2.420322 3.357333 2.765897 1.502121 2.158538 10 H 3.445867 4.298786 3.811755 2.233262 2.968260 11 C 2.584195 3.537437 2.884852 1.587862 2.206874 12 H 3.329815 4.195073 3.845133 2.200352 3.098034 13 H 3.337912 4.243816 3.372997 2.203833 2.481477 14 C 1.587781 2.228436 2.206817 2.584312 2.884927 15 H 2.203788 2.568851 2.481412 3.337983 3.373013 16 H 2.200313 2.501519 3.098004 3.329992 3.845249 6 7 8 9 10 6 H 0.000000 7 C 3.357311 0.000000 8 H 4.298773 1.081457 0.000000 9 C 2.175508 1.340481 2.146018 0.000000 10 H 2.444731 2.146021 2.563149 1.081456 0.000000 11 C 2.228498 2.882831 3.858533 2.497388 3.304995 12 H 2.501575 3.316430 4.134939 2.807587 3.337553 13 H 2.568856 3.872623 4.887755 3.444087 4.230218 14 C 3.537526 2.497375 3.304943 2.882951 3.858673 15 H 4.243853 3.444086 4.230192 3.872713 4.887865 16 H 4.195229 2.807653 3.337566 3.316651 4.135200 11 12 13 14 15 11 C 0.000000 12 H 1.102813 0.000000 13 H 1.101167 1.769894 0.000000 14 C 1.547314 2.194033 2.198235 0.000000 15 H 2.198242 2.927751 2.339330 1.101172 0.000000 16 H 2.194046 2.325068 2.927711 1.102817 1.769884 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737067 4.5253035 2.7019446 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8577368235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400085835443E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015851003 -0.002844442 -0.010322464 2 1 -0.001220563 -0.000111790 -0.001343258 3 1 0.000227592 0.001029595 -0.000537722 4 6 -0.015883283 0.002832872 -0.010334170 5 1 0.000228569 -0.001028800 -0.000538426 6 1 -0.001222212 0.000110704 -0.001343905 7 6 -0.002302077 -0.000274372 -0.000579880 8 1 0.001213728 0.000489106 0.002650232 9 6 -0.002309184 0.000275175 -0.000579768 10 1 0.001213724 -0.000487243 0.002650858 11 6 0.017375958 -0.001118799 0.009681465 12 1 0.000231339 0.000992209 0.000393162 13 1 0.000352149 0.000800942 0.000069480 14 6 0.017359192 0.001130277 0.009672695 15 1 0.000353172 -0.000801630 0.000069239 16 1 0.000232899 -0.000993805 0.000392464 ------------------------------------------------------------------- Cartesian Forces: Max 0.017375958 RMS 0.005716139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005015957 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65748 # 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 0.100624 1.342994 0.418420 2 1 0 0.131937 2.439613 0.318212 3 1 0 0.166131 1.131817 1.506319 4 6 0 0.102996 -1.342853 0.418368 5 1 0 0.168112 -1.131626 1.506278 6 1 0 0.136183 -2.439408 0.318090 7 6 0 1.236075 0.671040 -0.305735 8 1 0 1.950713 1.288878 -0.831566 9 6 0 1.237287 -0.668898 -0.305738 10 1 0 1.953039 -1.285447 -0.831563 11 6 0 -1.236128 -0.774698 -0.137025 12 1 0 -1.384542 -1.152185 -1.164883 13 1 0 -2.076977 -1.162924 0.461552 14 6 0 -1.237517 0.772589 -0.136951 15 1 0 -2.079016 1.159261 0.461723 16 1 0 -1.386675 1.149929 -1.164755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101632 0.000000 3 H 1.110140 1.767229 0.000000 4 C 2.685848 3.783902 2.704000 0.000000 5 H 2.704022 3.763849 2.263444 1.110138 0.000000 6 H 3.783900 4.879022 3.763832 1.101631 1.767230 7 C 1.505049 2.176300 2.154213 2.421561 2.770116 8 H 2.233433 2.440108 2.945353 3.449986 3.808152 9 C 2.421594 3.357670 2.770108 1.505045 2.154218 10 H 3.450015 4.302844 3.808136 2.233447 2.945357 11 C 2.565160 3.522872 2.881268 1.557085 2.190829 12 H 3.307338 4.171365 3.841428 2.180781 3.089702 13 H 3.320155 4.228252 3.374745 2.187812 2.476460 14 C 1.557055 2.204891 2.190801 2.565239 2.881325 15 H 2.187799 2.558946 2.476413 3.320185 3.374737 16 H 2.180775 2.483678 3.089688 3.307470 3.841520 6 7 8 9 10 6 H 0.000000 7 C 3.357649 0.000000 8 H 4.302830 1.081170 0.000000 9 C 2.176304 1.339938 2.149037 0.000000 10 H 2.440142 2.149041 2.574326 1.081169 0.000000 11 C 2.204910 2.868869 3.859623 2.481419 3.303640 12 H 2.483698 3.306043 4.146542 2.801014 3.356830 13 H 2.558920 3.863737 4.889353 3.437607 4.234169 14 C 3.522931 2.481423 3.303613 2.868977 3.859748 15 H 4.228257 3.437613 4.234160 3.863810 4.889444 16 H 4.171483 2.801084 3.356856 3.306239 4.146778 11 12 13 14 15 11 C 0.000000 12 H 1.104996 0.000000 13 H 1.102742 1.767731 0.000000 14 C 1.547287 2.187011 2.192968 0.000000 15 H 2.192979 2.910485 2.322186 1.102744 0.000000 16 H 2.187026 2.302115 2.910443 1.104996 1.767726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972782 4.5842056 2.7155889 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1563111798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165443466744E-02 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004768192 0.001782431 -0.005692719 2 1 -0.000623386 0.000131823 -0.001187107 3 1 0.000157815 0.001036420 -0.000374627 4 6 -0.004776405 -0.001783119 -0.005697024 5 1 0.000158869 -0.001035668 -0.000375019 6 1 -0.000623635 -0.000132413 -0.001187274 7 6 -0.000898485 0.000047572 0.000585567 8 1 0.000731930 0.000038232 0.001785529 9 6 -0.000905023 -0.000044580 0.000585009 10 1 0.000731023 -0.000037126 0.001785800 11 6 0.005258522 0.000924016 0.004423209 12 1 -0.000045972 0.000539694 0.000228660 13 1 0.000193650 0.000368019 0.000235157 14 6 0.005259703 -0.000925479 0.004421413 15 1 0.000194348 -0.000368665 0.000235006 16 1 -0.000044761 -0.000541156 0.000228420 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697024 RMS 0.002188677 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 = 0.000006307 at pt 33 Maximum DWI gradient std dev = 0.014484186 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91540 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095101 1.351073 0.406055 2 1 0 0.120862 2.446612 0.281415 3 1 0 0.170279 1.165516 1.498712 4 6 0 0.097468 -1.350930 0.405998 5 1 0 0.172300 -1.165302 1.498664 6 1 0 0.125119 -2.446416 0.281297 7 6 0 1.235842 0.670917 -0.301977 8 1 0 1.973525 1.289181 -0.794994 9 6 0 1.237038 -0.668764 -0.301983 10 1 0 1.975826 -1.285712 -0.794993 11 6 0 -1.231362 -0.772959 -0.129061 12 1 0 -1.392042 -1.142687 -1.159381 13 1 0 -2.073543 -1.157340 0.471582 14 6 0 -1.232741 0.770839 -0.128987 15 1 0 -2.075564 1.153664 0.471750 16 1 0 -1.394145 1.140389 -1.159256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102908 0.000000 3 H 1.110847 1.767897 0.000000 4 C 2.702004 3.799657 2.744416 0.000000 5 H 2.744431 3.811859 2.330819 1.110845 0.000000 6 H 3.799656 4.893030 3.811848 1.102907 1.767897 7 C 1.505062 2.176378 2.150007 2.425899 2.783008 8 H 2.230432 2.435296 2.920286 3.454295 3.811793 9 C 2.425918 3.360323 2.782994 1.505060 2.150011 10 H 3.454313 4.304624 3.811770 2.230439 2.920285 11 C 2.560736 3.516055 2.893428 1.544709 2.184877 12 H 3.298639 4.153052 3.851506 2.170810 3.084296 13 H 3.316541 4.223748 3.389010 2.180612 2.469569 14 C 1.544703 2.192918 2.184866 2.560775 2.893446 15 H 2.180612 2.555823 2.469535 3.316531 3.388960 16 H 2.170816 2.465158 3.084291 3.298727 3.851559 6 7 8 9 10 6 H 0.000000 7 C 3.360309 0.000000 8 H 4.304613 1.081431 0.000000 9 C 2.176379 1.339681 2.149191 0.000000 10 H 2.435313 2.149194 2.574894 1.081430 0.000000 11 C 2.192918 2.863874 3.868745 2.476642 3.315484 12 H 2.465165 3.306066 4.168189 2.805672 3.390541 13 H 2.555786 3.859138 4.895757 3.434684 4.244771 14 C 3.516083 2.476654 3.315477 2.863947 3.868833 15 H 4.223725 3.434692 4.244776 3.859176 4.895809 16 H 4.153134 2.805738 3.390580 3.306218 4.168376 11 12 13 14 15 11 C 0.000000 12 H 1.106380 0.000000 13 H 1.103535 1.767682 0.000000 14 C 1.543799 2.179144 2.187579 0.000000 15 H 2.187585 2.898451 2.311004 1.103535 0.000000 16 H 2.179152 2.283076 2.898408 1.106379 1.767679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962983 4.6135130 2.7083598 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164705248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587230775494E-03 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440531 0.003136927 -0.003416230 2 1 -0.000154963 0.000054920 -0.000940308 3 1 0.000068063 0.000932741 -0.000337044 4 6 -0.000437818 -0.003135776 -0.003416600 5 1 0.000069350 -0.000932187 -0.000337060 6 1 -0.000154707 -0.000055164 -0.000940106 7 6 0.000623614 0.000148997 0.001531778 8 1 0.000260381 -0.000239728 0.000835882 9 6 0.000619867 -0.000144895 0.001530705 10 1 0.000259423 0.000240128 0.000835619 11 6 -0.000132390 0.000304142 0.001843819 12 1 -0.000302398 0.000149139 0.000178061 13 1 0.000075737 0.000070223 0.000304481 14 6 -0.000128089 -0.000308891 0.001844485 15 1 0.000076174 -0.000070401 0.000304455 16 1 -0.000301713 -0.000150175 0.000178063 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416600 RMS 0.001135365 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 = 0.000000299 at pt 82 Maximum DWI gradient std dev = 0.029670910 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16576 # 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 0.093875 1.361873 0.393614 2 1 0 0.116476 2.454582 0.240734 3 1 0 0.172400 1.203896 1.490347 4 6 0 0.096254 -1.361726 0.393556 5 1 0 0.174476 -1.203664 1.490297 6 1 0 0.120754 -2.454388 0.240625 7 6 0 1.238661 0.670806 -0.295368 8 1 0 1.991105 1.285253 -0.770888 9 6 0 1.239845 -0.668641 -0.295378 10 1 0 1.993377 -1.281751 -0.770899 11 6 0 -1.233178 -0.772465 -0.122923 12 1 0 -1.407820 -1.138770 -1.152641 13 1 0 -2.070531 -1.155190 0.486171 14 6 0 -1.234546 0.770329 -0.122847 15 1 0 -2.072536 1.151511 0.486338 16 1 0 -1.409902 1.136428 -1.152517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103584 0.000000 3 H 1.110831 1.768863 0.000000 4 C 2.723600 3.819421 2.791267 0.000000 5 H 2.791270 3.866204 2.407561 1.110830 0.000000 6 H 3.819420 4.908972 3.866201 1.103584 1.768863 7 C 1.504262 2.174525 2.147062 2.431234 2.799058 8 H 2.227424 2.430009 2.903014 3.457295 3.822015 9 C 2.431243 3.362127 2.799044 1.504261 2.147067 10 H 3.457303 4.301900 3.821993 2.227426 2.903016 11 C 2.565790 3.516767 2.912781 1.543168 2.184010 12 H 3.301394 4.144533 3.869182 2.168565 3.081070 13 H 3.320967 4.227729 3.406522 2.178575 2.459812 14 C 1.543165 2.189558 2.184004 2.565806 2.912769 15 H 2.178574 2.559315 2.459780 3.320937 3.406442 16 H 2.168568 2.451226 3.081065 3.301457 3.869205 6 7 8 9 10 6 H 0.000000 7 C 3.362119 0.000000 8 H 4.301893 1.081590 0.000000 9 C 2.174525 1.339448 2.146672 0.000000 10 H 2.430016 2.146674 2.567005 1.081589 0.000000 11 C 2.189557 2.867535 3.879441 2.481202 3.330151 12 H 2.451241 3.318636 4.192173 2.822420 3.425539 13 H 2.559284 3.859510 4.902330 3.436006 4.255772 14 C 3.516781 2.481213 3.330154 2.867579 3.879496 15 H 4.227694 3.436010 4.255782 3.859521 4.902353 16 H 4.144600 2.822479 3.425585 3.318752 4.192318 11 12 13 14 15 11 C 0.000000 12 H 1.106797 0.000000 13 H 1.103917 1.767813 0.000000 14 C 1.542794 2.176041 2.185725 0.000000 15 H 2.185728 2.893698 2.306701 1.103918 0.000000 16 H 2.176044 2.275199 2.893655 1.106796 1.767812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809414 4.6164964 2.6887003 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094003862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138530757056E-03 A.U. after 10 cycles NFock= 9 Conv=0.69D-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 -0.000194023 0.002407442 -0.002749732 2 1 -0.000065655 -0.000061942 -0.000736745 3 1 0.000013147 0.000741717 -0.000326794 4 6 -0.000190998 -0.002406895 -0.002749892 5 1 0.000014354 -0.000741397 -0.000326712 6 1 -0.000065655 0.000061744 -0.000736575 7 6 0.000772323 0.000064879 0.001578213 8 1 0.000217603 -0.000129291 0.000457168 9 6 0.000770429 -0.000062137 0.001577153 10 1 0.000217146 0.000129618 0.000456857 11 6 -0.000516904 -0.000003523 0.001322037 12 1 -0.000315787 0.000064381 0.000180700 13 1 0.000087156 0.000042626 0.000275743 14 6 -0.000515088 0.000000508 0.001322203 15 1 0.000087395 -0.000042578 0.000275704 16 1 -0.000315445 -0.000065152 0.000180671 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749892 RMS 0.000917375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025175226 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42638 # 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 0.092881 1.372140 0.380569 2 1 0 0.113206 2.461085 0.199132 3 1 0 0.173400 1.242438 1.480885 4 6 0 0.095274 -1.371992 0.380511 5 1 0 0.175541 -1.242192 1.480832 6 1 0 0.117499 -2.460894 0.199032 7 6 0 1.242486 0.670660 -0.287921 8 1 0 2.007352 1.281380 -0.749346 9 6 0 1.243663 -0.668483 -0.287936 10 1 0 2.009604 -1.277848 -0.749370 11 6 0 -1.235936 -0.772276 -0.116892 12 1 0 -1.426476 -1.136217 -1.144866 13 1 0 -2.066846 -1.153145 0.502788 14 6 0 -1.237298 0.770128 -0.116816 15 1 0 -2.068841 1.149468 0.502951 16 1 0 -1.428544 1.133833 -1.144743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104144 0.000000 3 H 1.110856 1.769637 0.000000 4 C 2.744133 3.837409 2.837635 0.000000 5 H 2.837630 3.919299 2.484631 1.110855 0.000000 6 H 3.837409 4.921981 3.919303 1.104144 1.769637 7 C 1.503510 2.172123 2.144422 2.436252 2.815290 8 H 2.224892 2.424687 2.887703 3.460203 3.833750 9 C 2.436256 3.362941 2.815282 1.503510 2.144427 10 H 3.460206 4.298326 3.833735 2.224894 2.887709 11 C 2.571331 3.517767 2.932267 1.542462 2.183073 12 H 3.305640 4.137335 3.887438 2.167508 3.077658 13 H 3.325120 4.231724 3.422600 2.176605 2.448019 14 C 1.542461 2.187012 2.183070 2.571334 2.932239 15 H 2.176603 2.563976 2.447988 3.325079 3.422505 16 H 2.167510 2.438153 3.077652 3.305689 3.887445 6 7 8 9 10 6 H 0.000000 7 C 3.362937 0.000000 8 H 4.298322 1.082087 0.000000 9 C 2.172123 1.339144 2.144315 0.000000 10 H 2.424690 2.144316 2.559229 1.082087 0.000000 11 C 2.187012 2.872958 3.890555 2.487657 3.345020 12 H 2.438174 3.335044 4.218103 2.843017 3.461665 13 H 2.563950 3.860461 4.908548 3.437966 4.266250 14 C 3.517774 2.487669 3.345030 2.872986 3.890591 15 H 4.231686 3.437967 4.266263 3.860458 4.908552 16 H 4.137395 2.843074 3.461718 3.335139 4.218220 11 12 13 14 15 11 C 0.000000 12 H 1.107019 0.000000 13 H 1.104298 1.767802 0.000000 14 C 1.542404 2.174126 2.184270 0.000000 15 H 2.184271 2.890033 2.302614 1.104299 0.000000 16 H 2.174127 2.270051 2.889992 1.107018 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664593 4.6144410 2.6679362 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856927616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715915406232E-03 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137399 0.001726007 -0.002148074 2 1 -0.000045108 -0.000124245 -0.000555270 3 1 -0.000000579 0.000566444 -0.000314974 4 6 -0.000134767 -0.001725806 -0.002148190 5 1 0.000000423 -0.000566278 -0.000314893 6 1 -0.000045284 0.000124072 -0.000555181 7 6 0.000645443 0.000060911 0.001280283 8 1 0.000156321 -0.000088178 0.000344781 9 6 0.000644661 -0.000059273 0.001279481 10 1 0.000156085 0.000088400 0.000344567 11 6 -0.000455485 -0.000028139 0.001008675 12 1 -0.000255978 0.000046074 0.000171346 13 1 0.000091051 0.000038233 0.000213802 14 6 -0.000454771 0.000026507 0.001008592 15 1 0.000091172 -0.000038105 0.000213754 16 1 -0.000255785 -0.000046623 0.000171303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148190 RMS 0.000705452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033016683 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68766 # 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 0.091890 1.381737 0.367265 2 1 0 0.110094 2.466151 0.157494 3 1 0 0.174138 1.280516 1.470506 4 6 0 0.094299 -1.381589 0.367206 5 1 0 0.176346 -1.280261 1.470452 6 1 0 0.114399 -2.465963 0.157400 7 6 0 1.246558 0.670503 -0.280292 8 1 0 2.023264 1.277840 -0.727442 9 6 0 1.247731 -0.668318 -0.280311 10 1 0 2.025501 -1.274280 -0.727477 11 6 0 -1.238884 -0.772083 -0.110832 12 1 0 -1.445884 -1.134006 -1.136516 13 1 0 -2.062700 -1.151097 0.520013 14 6 0 -1.240242 0.769925 -0.110758 15 1 0 -2.064688 1.147426 0.520172 16 1 0 -1.447941 1.131581 -1.136394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104667 0.000000 3 H 1.110924 1.770263 0.000000 4 C 2.763327 3.853483 2.882785 0.000000 5 H 2.882774 3.970371 2.560778 1.110923 0.000000 6 H 3.853484 4.932115 3.970380 1.104667 1.770263 7 C 1.502811 2.169691 2.141844 2.440909 2.831243 8 H 2.222472 2.419796 2.872325 3.462907 3.845221 9 C 2.440911 3.363151 2.831239 1.502811 2.141848 10 H 3.462909 4.294506 3.845212 2.222473 2.872334 11 C 2.576524 3.518223 2.951342 1.541880 2.182104 12 H 3.309844 4.129971 3.905246 2.166712 3.073971 13 H 3.328789 4.235202 3.437968 2.174654 2.435845 14 C 1.541881 2.184616 2.182102 2.576522 2.951306 15 H 2.174652 2.569095 2.435814 3.328745 3.437867 16 H 2.166714 2.425427 3.073963 3.309886 3.905244 6 7 8 9 10 6 H 0.000000 7 C 3.363149 0.000000 8 H 4.294505 1.082624 0.000000 9 C 2.169691 1.338821 2.142174 0.000000 10 H 2.419798 2.142174 2.552122 1.082624 0.000000 11 C 2.184617 2.878748 3.901794 2.494542 3.359860 12 H 2.425450 3.352404 4.244918 2.864526 3.498214 13 H 2.569070 3.861334 4.914365 3.439847 4.276072 14 C 3.518228 2.494554 3.359873 2.878767 3.901820 15 H 4.235163 3.439847 4.276085 3.861323 4.914360 16 H 4.130028 2.864581 3.498270 3.352485 4.245018 11 12 13 14 15 11 C 0.000000 12 H 1.107188 0.000000 13 H 1.104667 1.767722 0.000000 14 C 1.542009 2.172423 2.182804 0.000000 15 H 2.182804 2.886601 2.298524 1.104668 0.000000 16 H 2.172422 2.265588 2.886561 1.107187 1.767722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537059 4.6108813 2.6477652 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651149694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115143260575E-02 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092373 0.001208835 -0.001582015 2 1 -0.000031307 -0.000160822 -0.000394960 3 1 -0.000005824 0.000418015 -0.000293899 4 6 -0.000090355 -0.001208797 -0.001582117 5 1 -0.000005064 -0.000417947 -0.000293843 6 1 -0.000031578 0.000160700 -0.000394924 7 6 0.000468536 0.000068701 0.000958726 8 1 0.000090817 -0.000069828 0.000268539 9 6 0.000468328 -0.000067714 0.000958275 10 1 0.000090686 0.000069944 0.000268419 11 6 -0.000330564 -0.000039435 0.000743949 12 1 -0.000185274 0.000036205 0.000150469 13 1 0.000084701 0.000031175 0.000149595 14 6 -0.000330338 0.000038570 0.000743807 15 1 0.000084762 -0.000031025 0.000149554 16 1 -0.000185153 -0.000036574 0.000150427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582117 RMS 0.000516288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045037448 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94897 # 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 0.090905 1.390910 0.353820 2 1 0 0.107083 2.470018 0.115755 3 1 0 0.174779 1.318558 1.459307 4 6 0 0.093330 -1.390763 0.353760 5 1 0 0.177055 -1.318297 1.459251 6 1 0 0.111396 -2.469834 0.115663 7 6 0 1.250594 0.670342 -0.272570 8 1 0 2.038721 1.274515 -0.705055 9 6 0 1.251765 -0.668149 -0.272593 10 1 0 2.040948 -1.270928 -0.705097 11 6 0 -1.241789 -0.771888 -0.104732 12 1 0 -1.465375 -1.131914 -1.127769 13 1 0 -2.058165 -1.149099 0.537378 14 6 0 -1.243145 0.769724 -0.104659 15 1 0 -2.060148 1.145437 0.537533 16 1 0 -1.467424 1.129452 -1.127649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105174 0.000000 3 H 1.111023 1.770756 0.000000 4 C 2.781675 3.868135 2.927335 0.000000 5 H 2.927321 4.020101 2.636856 1.111023 0.000000 6 H 3.868137 4.939854 4.020113 1.105174 1.770756 7 C 1.502152 2.167313 2.139383 2.445343 2.847170 8 H 2.220079 2.415405 2.856691 3.465450 3.856513 9 C 2.445345 3.362916 2.847171 1.502152 2.139387 10 H 3.465451 4.290490 3.856510 2.220080 2.856701 11 C 2.581480 3.518241 2.970328 1.541351 2.181221 12 H 3.313873 4.122244 3.922739 2.165986 3.070014 13 H 3.332243 4.238405 3.453306 2.172797 2.423775 14 C 1.541352 2.182361 2.181219 2.581476 2.970289 15 H 2.172795 2.574744 2.423745 3.332199 3.453205 16 H 2.165987 2.412932 3.070006 3.313912 3.922733 6 7 8 9 10 6 H 0.000000 7 C 3.362915 0.000000 8 H 4.290490 1.083149 0.000000 9 C 2.167314 1.338491 2.140156 0.000000 10 H 2.415407 2.140156 2.545444 1.083149 0.000000 11 C 2.182362 2.884470 3.912786 2.501349 3.374291 12 H 2.412956 3.369863 4.271800 2.886044 3.534441 13 H 2.574719 3.861899 4.919555 3.441366 4.285010 14 C 3.518246 2.501360 3.374305 2.884485 3.912806 15 H 4.238367 3.441365 4.285022 3.861886 4.919546 16 H 4.122299 2.886097 3.534498 3.369937 4.271890 11 12 13 14 15 11 C 0.000000 12 H 1.107346 0.000000 13 H 1.105018 1.767600 0.000000 14 C 1.541612 2.170799 2.181364 0.000000 15 H 2.181364 2.883281 2.294536 1.105018 0.000000 16 H 2.170798 2.261367 2.883242 1.107346 1.767600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416757 4.6071106 2.6283853 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490206052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146062985189E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-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 -0.000050546 0.000807898 -0.001061842 2 1 -0.000019606 -0.000186960 -0.000253046 3 1 -0.000009749 0.000290395 -0.000272690 4 6 -0.000049155 -0.000807904 -0.001061918 5 1 -0.000009220 -0.000290382 -0.000272662 6 1 -0.000019931 0.000186891 -0.000253038 7 6 0.000290248 0.000077613 0.000666119 8 1 0.000031713 -0.000056919 0.000197008 9 6 0.000290289 -0.000077051 0.000665928 10 1 0.000031626 0.000056946 0.000196954 11 6 -0.000199796 -0.000050703 0.000507410 12 1 -0.000118030 0.000028627 0.000126604 13 1 0.000074919 0.000024418 0.000090664 14 6 -0.000199763 0.000050261 0.000507302 15 1 0.000074951 -0.000024276 0.000090639 16 1 -0.000117949 -0.000028855 0.000126567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061918 RMS 0.000351357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066039737 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21030 # 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 0.089939 1.399835 0.340298 2 1 0 0.104185 2.472816 0.073814 3 1 0 0.175342 1.356898 1.447313 4 6 0 0.092380 -1.399690 0.340238 5 1 0 0.177687 -1.356634 1.447255 6 1 0 0.108503 -2.472636 0.073722 7 6 0 1.254441 0.670181 -0.264762 8 1 0 2.053518 1.271318 -0.682417 9 6 0 1.255610 -0.667981 -0.264786 10 1 0 2.055737 -1.267705 -0.682462 11 6 0 -1.244521 -0.771705 -0.098603 12 1 0 -1.484653 -1.129873 -1.118710 13 1 0 -2.053249 -1.147144 0.554694 14 6 0 -1.245876 0.769536 -0.098532 15 1 0 -2.055228 1.143491 0.554844 16 1 0 -1.486694 1.127374 -1.118592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105669 0.000000 3 H 1.111134 1.771112 0.000000 4 C 2.799526 3.881678 2.971746 0.000000 5 H 2.971730 4.068960 2.713533 1.111134 0.000000 6 H 3.881680 4.945454 4.068974 1.105669 1.771112 7 C 1.501518 2.164998 2.137109 2.449648 2.863281 8 H 2.217680 2.411511 2.840883 3.467876 3.867865 9 C 2.449649 3.362297 2.863285 1.501518 2.137112 10 H 3.467878 4.286259 3.867864 2.217681 2.840894 11 C 2.586311 3.517904 2.989451 1.540860 2.180481 12 H 3.317751 4.114108 3.940062 2.165262 3.065774 13 H 3.335615 4.241448 3.468950 2.171058 2.411976 14 C 1.540861 2.180260 2.180480 2.586307 2.989412 15 H 2.171056 2.580999 2.411947 3.335572 3.468852 16 H 2.165264 2.400613 3.065765 3.317787 3.940055 6 7 8 9 10 6 H 0.000000 7 C 3.362297 0.000000 8 H 4.286259 1.083663 0.000000 9 C 2.164999 1.338162 2.138212 0.000000 10 H 2.411513 2.138212 2.539024 1.083663 0.000000 11 C 2.180260 2.889888 3.923244 2.507795 3.388010 12 H 2.400636 3.387042 4.298223 2.907159 3.569828 13 H 2.580975 3.861993 4.923915 3.442339 4.292885 14 C 3.517910 2.507805 3.388024 2.889901 3.923261 15 H 4.241413 3.442337 4.292895 3.861978 4.923904 16 H 4.114163 2.907210 3.569883 3.387110 4.298306 11 12 13 14 15 11 C 0.000000 12 H 1.107504 0.000000 13 H 1.105347 1.767450 0.000000 14 C 1.541241 2.169224 2.179958 0.000000 15 H 2.179958 2.880022 2.290636 1.105347 0.000000 16 H 2.169223 2.257248 2.879984 1.107504 1.767450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296514 4.6038753 2.6098554 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375785350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165863892892E-02 A.U. after 10 cycles NFock= 9 Conv=0.62D-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 -0.000014142 0.000482376 -0.000596971 2 1 -0.000009740 -0.000206438 -0.000126839 3 1 -0.000013120 0.000177160 -0.000252955 4 6 -0.000013309 -0.000482369 -0.000597010 5 1 -0.000012800 -0.000177170 -0.000252948 6 1 -0.000010102 0.000206410 -0.000126834 7 6 0.000134912 0.000085773 0.000405682 8 1 -0.000016743 -0.000045925 0.000130948 9 6 0.000135029 -0.000085519 0.000405603 10 1 -0.000016811 0.000045880 0.000130929 11 6 -0.000086566 -0.000060681 0.000298300 12 1 -0.000058713 0.000022238 0.000102841 13 1 0.000063685 0.000018504 0.000039101 14 6 -0.000086622 0.000060491 0.000298248 15 1 0.000063702 -0.000018382 0.000039092 16 1 -0.000058660 -0.000022350 0.000102813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597010 RMS 0.000211524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109212206 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47163 # 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 0.088996 1.408565 0.326722 2 1 0 0.101409 2.474565 0.031662 3 1 0 0.175819 1.395608 1.434496 4 6 0 0.091452 -1.408421 0.326662 5 1 0 0.178232 -1.395343 1.434437 6 1 0 0.105731 -2.474388 0.031571 7 6 0 1.258051 0.670021 -0.256865 8 1 0 2.067597 1.268218 -0.659627 9 6 0 1.259220 -0.667816 -0.256890 10 1 0 2.069810 -1.264582 -0.659674 11 6 0 -1.247040 -0.771540 -0.092451 12 1 0 -1.503624 -1.127865 -1.109368 13 1 0 -2.047954 -1.145226 0.571907 14 6 0 -1.248394 0.769365 -0.092380 15 1 0 -2.049929 1.141582 0.572054 16 1 0 -1.505659 1.125331 -1.109251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106151 0.000000 3 H 1.111246 1.771335 0.000000 4 C 2.816987 3.894188 3.016122 0.000000 5 H 3.016106 4.117021 2.790952 1.111246 0.000000 6 H 3.894191 4.948954 4.117036 1.106150 1.771335 7 C 1.500903 2.162740 2.135041 2.453849 2.879624 8 H 2.215275 2.408121 2.824960 3.470203 3.879350 9 C 2.453851 3.361301 2.879629 1.500903 2.135045 10 H 3.470204 4.281795 3.879351 2.215276 2.824972 11 C 2.591054 3.517231 3.008758 1.540401 2.179890 12 H 3.321487 4.105555 3.957233 2.164523 3.061230 13 H 3.338940 4.244350 3.484977 2.169441 2.400505 14 C 1.540401 2.178316 2.179889 2.591049 3.008720 15 H 2.169440 2.587880 2.400477 3.338898 3.484880 16 H 2.164525 2.388469 3.061220 3.321522 3.957225 6 7 8 9 10 6 H 0.000000 7 C 3.361301 0.000000 8 H 4.281795 1.084169 0.000000 9 C 2.162741 1.337838 2.136328 0.000000 10 H 2.408123 2.136328 2.532801 1.084168 0.000000 11 C 2.178316 2.894928 3.933080 2.513790 3.400930 12 H 2.388491 3.403822 4.324014 2.927742 3.604212 13 H 2.587855 3.861561 4.927387 3.442706 4.299653 14 C 3.517237 2.513800 3.400944 2.894941 3.933096 15 H 4.244317 3.442703 4.299662 3.861545 4.927375 16 H 4.105609 2.927791 3.604266 3.403887 4.324093 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105656 1.767281 0.000000 14 C 1.540906 2.167692 2.178585 0.000000 15 H 2.178585 2.876807 2.286808 1.105656 0.000000 16 H 2.167691 2.253196 2.876769 1.107666 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174237 4.6014112 2.5921821 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308547768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175966712385E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016293 0.000211355 -0.000190058 2 1 -0.000001604 -0.000219745 -0.000015070 3 1 -0.000015946 0.000075210 -0.000233867 4 6 0.000016652 -0.000211310 -0.000190067 5 1 -0.000015809 -0.000075228 -0.000233860 6 1 -0.000001990 0.000219734 -0.000015062 7 6 0.000011062 0.000093022 0.000175550 8 1 -0.000055115 -0.000036488 0.000072212 9 6 0.000011220 -0.000092999 0.000175534 10 1 -0.000055170 0.000036382 0.000072209 11 6 0.000001564 -0.000068621 0.000115703 12 1 -0.000008358 0.000016720 0.000080576 13 1 0.000052028 0.000013463 -0.000005039 14 6 0.000001453 0.000068611 0.000115710 15 1 0.000052045 -0.000013368 -0.000005037 16 1 -0.000008327 -0.000016737 0.000080567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233867 RMS 0.000105515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228136853 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73299 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368998 1.415396 0.518503 2 1 0 0.242315 2.484032 0.408592 3 1 0 0.023262 1.036365 1.475578 4 6 0 0.371619 -1.414871 0.518509 5 1 0 0.025107 -1.036444 1.475532 6 1 0 0.246808 -2.483716 0.408543 7 6 0 1.231336 0.712450 -0.278560 8 1 0 1.813451 1.221784 -1.046548 9 6 0 1.232632 -0.710342 -0.278567 10 1 0 1.815676 -1.218604 -1.046564 11 6 0 -1.498698 -0.684809 -0.256298 12 1 0 -1.308293 -1.246814 -1.163085 13 1 0 -1.999267 -1.251371 0.519343 14 6 0 -1.499868 0.682348 -0.256175 15 1 0 -2.001506 1.247890 0.519528 16 1 0 -1.310574 1.244827 -1.162910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081717 0.000000 3 H 1.085905 1.811680 0.000000 4 C 2.830267 3.902594 2.654409 0.000000 5 H 2.654370 3.685009 2.072809 1.085896 0.000000 6 H 3.902575 4.967750 3.685038 1.081712 1.811689 7 C 1.368601 2.142158 2.154382 2.428977 2.755079 8 H 2.138531 2.485793 3.098431 3.388249 3.828663 9 C 2.428980 3.414226 2.755101 1.368589 2.154373 10 H 3.388254 4.278136 3.828684 2.138521 3.098433 11 C 2.915384 3.676243 2.877185 2.152069 2.333423 12 H 3.567688 4.335177 3.734767 2.382877 2.963867 13 H 3.566556 4.357773 3.199803 2.376517 2.249129 14 C 2.151777 2.592910 2.333285 2.915635 2.877256 15 H 2.376415 2.564193 2.249102 3.566794 3.199888 16 H 2.382688 2.533123 2.963813 3.568044 3.734918 6 7 8 9 10 6 H 0.000000 7 C 3.414218 0.000000 8 H 4.278130 1.089993 0.000000 9 C 2.142154 1.422792 2.158763 0.000000 10 H 2.485797 2.158762 2.440389 1.089995 0.000000 11 C 2.593235 3.066907 3.902554 2.731540 3.448845 12 H 2.533432 3.327283 3.981563 2.743442 3.126268 13 H 2.564333 3.863940 4.806800 3.372617 4.123945 14 C 3.676505 2.731462 3.448734 3.067025 3.902712 15 H 4.357995 3.372671 4.123975 3.864101 4.806986 16 H 4.335543 2.743502 3.126276 3.327558 3.981892 11 12 13 14 15 11 C 0.000000 12 H 1.083682 0.000000 13 H 1.083134 1.818799 0.000000 14 C 1.367158 2.140292 2.142450 0.000000 15 H 2.142440 3.087924 2.499262 1.083140 0.000000 16 H 2.140288 2.491642 3.087924 1.083690 1.818789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833215 3.8274659 2.4373631 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9252101725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000874 0.000001 -0.002918 Rot= 0.999999 -0.000002 0.001452 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111877420833 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010092139 0.003816515 0.003825425 2 1 0.000421240 0.000211295 0.000279924 3 1 -0.000497490 -0.000065671 -0.000622264 4 6 0.010088636 -0.003794031 0.003817697 5 1 -0.000499016 0.000063201 -0.000621197 6 1 0.000421122 -0.000210174 0.000281199 7 6 -0.000153468 0.002569260 0.000625193 8 1 -0.000234217 -0.000163441 -0.000293390 9 6 -0.000147397 -0.002569165 0.000624937 10 1 -0.000234416 0.000163203 -0.000293543 11 6 -0.010444965 0.002407036 -0.004157507 12 1 0.000362641 -0.000021585 0.000291825 13 1 0.000455940 -0.000020560 0.000057182 14 6 -0.010450596 -0.002427715 -0.004165458 15 1 0.000456509 0.000020998 0.000058697 16 1 0.000363339 0.000020834 0.000291279 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450596 RMS 0.003365071 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 = 0.000023304 at pt 19 Maximum DWI gradient std dev = 0.033610900 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386161 1.421487 0.524238 2 1 0 0.251686 2.488795 0.414299 3 1 0 0.013035 1.034345 1.467312 4 6 0 0.388773 -1.420924 0.524233 5 1 0 0.014863 -1.034457 1.467267 6 1 0 0.256180 -2.488459 0.414255 7 6 0 1.230762 0.717096 -0.277181 8 1 0 1.809653 1.219195 -1.052571 9 6 0 1.232068 -0.714987 -0.277187 10 1 0 1.811875 -1.216020 -1.052584 11 6 0 -1.516008 -0.679791 -0.263165 12 1 0 -1.301594 -1.248879 -1.159899 13 1 0 -1.992691 -1.253451 0.521943 14 6 0 -1.517185 0.677292 -0.263054 15 1 0 -1.994924 1.249977 0.522133 16 1 0 -1.303870 1.246888 -1.159734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081349 0.000000 3 H 1.085583 1.811412 0.000000 4 C 2.842412 3.913665 2.656864 0.000000 5 H 2.656845 3.684851 2.068803 1.085577 0.000000 6 H 3.913651 4.977255 3.684860 1.081345 1.811405 7 C 1.360805 2.139077 2.150991 2.433586 2.754895 8 H 2.133911 2.488142 3.100292 3.387542 3.827506 9 C 2.433590 3.421040 2.754901 1.360797 2.150993 10 H 3.387547 4.279204 3.827512 2.133907 3.100301 11 C 2.941703 3.691021 2.875898 2.190311 2.337466 12 H 3.579900 4.342923 3.720699 2.392329 2.946360 13 H 3.579698 4.364999 3.186012 2.387346 2.229769 14 C 2.190064 2.620926 2.337355 2.941939 2.875981 15 H 2.387255 2.567792 2.229745 3.579906 3.186089 16 H 2.392164 2.537650 2.946317 3.580224 3.720850 6 7 8 9 10 6 H 0.000000 7 C 3.421034 0.000000 8 H 4.279201 1.090160 0.000000 9 C 2.139077 1.432083 2.162380 0.000000 10 H 2.488153 2.162378 2.435217 1.090161 0.000000 11 C 2.621227 3.081597 3.910158 2.748337 3.462012 12 H 2.537948 3.325218 3.972753 2.735628 3.115491 13 H 2.567930 3.861646 4.801135 3.365654 4.117677 14 C 3.691280 2.748272 3.461914 3.081725 3.910323 15 H 4.365204 3.365698 4.117700 3.861797 4.801312 16 H 4.343272 2.735679 3.115489 3.325480 3.973067 11 12 13 14 15 11 C 0.000000 12 H 1.083497 0.000000 13 H 1.082917 1.818304 0.000000 14 C 1.357084 2.135637 2.137778 0.000000 15 H 2.137769 3.090990 2.503429 1.082923 0.000000 16 H 2.135633 2.495768 3.090988 1.083503 1.818308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606046 3.7813212 2.4149862 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312354527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000351 0.000000 -0.000118 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109543219509 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015323316 0.005902519 0.005795921 2 1 0.000833338 0.000403618 0.000506248 3 1 -0.000632667 -0.000051682 -0.000722000 4 6 0.015322263 -0.005872171 0.005790118 5 1 -0.000632915 0.000050461 -0.000722047 6 1 0.000834029 -0.000402084 0.000506146 7 6 -0.000038626 0.003472600 0.000852646 8 1 -0.000277096 -0.000219225 -0.000430772 9 6 -0.000033289 -0.003471998 0.000852656 10 1 -0.000277377 0.000218651 -0.000430521 11 6 -0.016022779 0.003363267 -0.006361869 12 1 0.000379054 -0.000084495 0.000285515 13 1 0.000434555 -0.000087983 0.000079878 14 6 -0.016025451 -0.003394797 -0.006366822 15 1 0.000434444 0.000088597 0.000079502 16 1 0.000379202 0.000084721 0.000285401 ------------------------------------------------------------------- Cartesian Forces: Max 0.016025451 RMS 0.005112370 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 = 0.000017227 at pt 45 Maximum DWI gradient std dev = 0.020737032 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52232 # 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 0.403123 1.427988 0.530477 2 1 0 0.263968 2.494434 0.421388 3 1 0 0.005196 1.033696 1.460051 4 6 0 0.405735 -1.427392 0.530466 5 1 0 0.007022 -1.033823 1.460004 6 1 0 0.268472 -2.494076 0.421343 7 6 0 1.230741 0.720878 -0.276216 8 1 0 1.806638 1.216619 -1.058171 9 6 0 1.232052 -0.718768 -0.276222 10 1 0 1.808856 -1.213450 -1.058181 11 6 0 -1.533729 -0.675980 -0.270183 12 1 0 -1.297587 -1.250662 -1.157645 13 1 0 -1.988860 -1.255256 0.523301 14 6 0 -1.534908 0.673447 -0.270077 15 1 0 -1.991098 1.251788 0.523488 16 1 0 -1.299862 1.248673 -1.157482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081005 0.000000 3 H 1.085319 1.810950 0.000000 4 C 2.855381 3.925903 2.661111 0.000000 5 H 2.661096 3.686916 2.067520 1.085315 0.000000 6 H 3.925892 4.988512 3.686924 1.081002 1.810943 7 C 1.354884 2.137008 2.148124 2.438531 2.755164 8 H 2.130337 2.490328 3.101627 3.387785 3.826789 9 C 2.438534 3.427611 2.755168 1.354878 2.148125 10 H 3.387789 4.280678 3.826793 2.130334 3.101634 11 C 2.969703 3.709652 2.878367 2.228717 2.344251 12 H 3.594069 4.354026 3.710508 2.404632 2.932765 13 H 3.594640 4.375592 3.176959 2.400785 2.215850 14 C 2.228493 2.651428 2.344150 2.969930 2.878454 15 H 2.400706 2.576804 2.215831 3.594838 3.177037 16 H 2.404478 2.547610 2.932724 3.594378 3.710656 6 7 8 9 10 6 H 0.000000 7 C 3.427606 0.000000 8 H 4.280674 1.090353 0.000000 9 C 2.137008 1.439647 2.165021 0.000000 10 H 2.490337 2.165020 2.430070 1.090354 0.000000 11 C 2.651719 3.097345 3.919300 2.766119 3.476017 12 H 2.547906 3.325106 3.966558 2.731097 3.108258 13 H 2.576940 3.861369 4.797607 3.361746 4.114060 14 C 3.709912 2.766063 3.475925 3.097478 3.919470 15 H 4.375796 3.361791 4.114083 3.861519 4.797784 16 H 4.354370 2.731145 3.108253 3.325363 3.966868 11 12 13 14 15 11 C 0.000000 12 H 1.083333 0.000000 13 H 1.082738 1.817542 0.000000 14 C 1.349428 2.132204 2.134343 0.000000 15 H 2.134336 3.093448 2.507046 1.082743 0.000000 16 H 2.132202 2.499336 3.093447 1.083337 1.817546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352349 3.7316811 2.3907996 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4975964491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106579665178 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017286942 0.007018867 0.006931320 2 1 0.001226066 0.000540147 0.000698138 3 1 -0.000504560 0.000055536 -0.000663931 4 6 0.017288071 -0.006985199 0.006925596 5 1 -0.000504593 -0.000056515 -0.000663962 6 1 0.001226969 -0.000537932 0.000698035 7 6 0.000417615 0.003232992 0.000644218 8 1 -0.000229803 -0.000234680 -0.000448502 9 6 0.000422113 -0.003231762 0.000644213 10 1 -0.000230120 0.000234163 -0.000448237 11 6 -0.018580920 0.002826929 -0.007353457 12 1 0.000178604 -0.000094368 0.000199650 13 1 0.000204813 -0.000099076 -0.000002216 14 6 -0.018584377 -0.002862769 -0.007357947 15 1 0.000204465 0.000099359 -0.000002492 16 1 0.000178716 0.000094309 0.000199576 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584377 RMS 0.005837617 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 = 0.000010750 at pt 45 Maximum DWI gradient std dev = 0.011154520 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78349 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419820 1.434746 0.537080 2 1 0 0.279468 2.500899 0.429879 3 1 0 0.000063 1.034572 1.454134 4 6 0 0.422434 -1.434117 0.537064 5 1 0 0.001889 -1.034709 1.454087 6 1 0 0.283982 -2.500514 0.429833 7 6 0 1.231205 0.723873 -0.275600 8 1 0 1.804531 1.214127 -1.063181 9 6 0 1.232520 -0.721763 -0.275607 10 1 0 1.806746 -1.210963 -1.063188 11 6 0 -1.551722 -0.673262 -0.277286 12 1 0 -1.296627 -1.252161 -1.156497 13 1 0 -1.988196 -1.256788 0.523264 14 6 0 -1.552904 0.670694 -0.277183 15 1 0 -1.990439 1.253320 0.523448 16 1 0 -1.298902 1.250171 -1.156334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080683 0.000000 3 H 1.085045 1.810326 0.000000 4 C 2.868864 3.939071 2.667178 0.000000 5 H 2.667166 3.691419 2.069281 1.085042 0.000000 6 H 3.939063 5.001415 3.691427 1.080680 1.810320 7 C 1.350605 2.135726 2.145746 2.443657 2.756020 8 H 2.127659 2.492154 3.102454 3.388831 3.826672 9 C 2.443659 3.433885 2.756023 1.350601 2.145747 10 H 3.388834 4.282494 3.826675 2.127657 3.102458 11 C 2.998978 3.732109 2.884883 2.267015 2.354146 12 H 3.610243 4.368767 3.704854 2.420005 2.923794 13 H 3.611521 4.389901 3.173330 2.417183 2.208209 14 C 2.266812 2.684618 2.354054 2.999198 2.884974 15 H 2.417116 2.591850 2.208195 3.611711 3.173410 16 H 2.419861 2.563522 2.923754 3.610539 3.705000 6 7 8 9 10 6 H 0.000000 7 C 3.433881 0.000000 8 H 4.282489 1.090566 0.000000 9 C 2.135726 1.445637 2.166827 0.000000 10 H 2.492160 2.166826 2.425091 1.090567 0.000000 11 C 2.684898 3.113949 3.929925 2.784666 3.490856 12 H 2.563816 3.327255 3.963390 2.730178 3.105049 13 H 2.591984 3.863386 4.796562 3.361170 4.113456 14 C 3.732369 2.784617 3.490771 3.114085 3.930100 15 H 4.390105 3.361218 4.113481 3.863535 4.796741 16 H 4.369105 2.730224 3.105040 3.327506 3.963698 11 12 13 14 15 11 C 0.000000 12 H 1.083148 0.000000 13 H 1.082540 1.816559 0.000000 14 C 1.343957 2.129845 2.131990 0.000000 15 H 2.131986 3.095323 2.510108 1.082543 0.000000 16 H 2.129844 2.502332 3.095322 1.083151 1.816564 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078831 3.6791719 2.3651449 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2273088595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103397102528 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017516855 0.007303008 0.007300664 2 1 0.001538226 0.000617082 0.000828496 3 1 -0.000293700 0.000180581 -0.000528377 4 6 0.017519416 -0.007269261 0.007295355 5 1 -0.000293551 -0.000181141 -0.000528426 6 1 0.001539197 -0.000614297 0.000828366 7 6 0.000805921 0.002655396 0.000421993 8 1 -0.000155106 -0.000227873 -0.000408138 9 6 0.000809167 -0.002653617 0.000421958 10 1 -0.000155429 0.000227478 -0.000407889 11 6 -0.019257498 0.002070088 -0.007592557 12 1 -0.000077952 -0.000087465 0.000088079 13 1 -0.000077870 -0.000093661 -0.000105448 14 6 -0.019261461 -0.002106761 -0.007596380 15 1 -0.000078299 0.000093438 -0.000105730 16 1 -0.000077916 0.000087004 0.000088033 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261461 RMS 0.005979817 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 = 0.000006167 at pt 34 Maximum DWI gradient std dev = 0.007657461 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04470 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436242 1.441540 0.543846 2 1 0 0.297969 2.507964 0.439527 3 1 0 -0.002555 1.036884 1.449618 4 6 0 0.438858 -1.440880 0.543825 5 1 0 -0.000728 -1.037026 1.449570 6 1 0 0.302494 -2.507545 0.439480 7 6 0 1.232021 0.726234 -0.275204 8 1 0 1.803253 1.211733 -1.067562 9 6 0 1.233339 -0.724122 -0.275211 10 1 0 1.805464 -1.208573 -1.067566 11 6 0 -1.569831 -0.671333 -0.284403 12 1 0 -1.298540 -1.253413 -1.156409 13 1 0 -1.990529 -1.258086 0.521941 14 6 0 -1.571015 0.668731 -0.284304 15 1 0 -1.992777 1.254613 0.522122 16 1 0 -1.300815 1.251416 -1.156248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080400 0.000000 3 H 1.084763 1.809606 0.000000 4 C 2.882420 3.952733 2.674812 0.000000 5 H 2.674802 3.698156 2.073911 1.084761 0.000000 6 H 3.952727 5.015512 3.698163 1.080398 1.809600 7 C 1.347505 2.134914 2.143757 2.448734 2.757463 8 H 2.125598 2.493474 3.102855 3.390353 3.827168 9 C 2.448735 3.439789 2.757464 1.347502 2.143757 10 H 3.390356 4.284451 3.827169 2.125597 3.102858 11 C 3.028953 3.757750 2.895028 2.304994 2.366956 12 H 3.628099 4.386777 3.703568 2.438133 2.919292 13 H 3.630106 4.407624 3.174824 2.436352 2.206506 14 C 2.304810 2.720260 2.366874 3.029166 2.895122 15 H 2.436297 2.612513 2.206499 3.630289 3.174906 16 H 2.437998 2.584864 2.919253 3.628383 3.703712 6 7 8 9 10 6 H 0.000000 7 C 3.439785 0.000000 8 H 4.284446 1.090801 0.000000 9 C 2.134913 1.450356 2.167984 0.000000 10 H 2.493479 2.167983 2.420306 1.090801 0.000000 11 C 2.720530 3.131078 3.941696 2.803682 3.506364 12 H 2.585154 3.331555 3.963073 2.732594 3.105598 13 H 2.612643 3.867530 4.797843 3.363612 4.115646 14 C 3.758009 2.803641 3.506284 3.131217 3.941875 15 H 4.407826 3.363663 4.115674 3.867680 4.798023 16 H 4.387110 2.732638 3.105588 3.331803 3.963379 11 12 13 14 15 11 C 0.000000 12 H 1.082964 0.000000 13 H 1.082339 1.815415 0.000000 14 C 1.340064 2.128250 2.130410 0.000000 15 H 2.130407 3.096712 2.512699 1.082341 0.000000 16 H 2.128249 2.504830 3.096711 1.082966 1.815419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797323 3.6248771 2.3386147 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9303518674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100216952448 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016864446 0.007057786 0.007170436 2 1 0.001750440 0.000640565 0.000896122 3 1 -0.000087782 0.000288918 -0.000377827 4 6 0.016867796 -0.007025582 0.007165724 5 1 -0.000087486 -0.000289078 -0.000377905 6 1 0.001751384 -0.000637385 0.000895972 7 6 0.001062628 0.002058808 0.000275457 8 1 -0.000082419 -0.000211581 -0.000345843 9 6 0.001064758 -0.002056674 0.000275360 10 1 -0.000082735 0.000211321 -0.000345627 11 6 -0.018867507 0.001429587 -0.007402855 12 1 -0.000309583 -0.000074684 -0.000014586 13 1 -0.000331198 -0.000082251 -0.000196758 14 6 -0.018871482 -0.001465194 -0.007406022 15 1 -0.000331646 0.000081582 -0.000197020 16 1 -0.000309612 0.000073863 -0.000014626 ------------------------------------------------------------------- Cartesian Forces: Max 0.018871482 RMS 0.005805142 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= -0.0001490271 Current lowest Hessian eigenvalue = 0.0000209525 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003506 at pt 34 Maximum DWI gradient std dev = 0.005491549 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30593 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452400 1.448216 0.550639 2 1 0 0.319109 2.515395 0.450046 3 1 0 -0.002985 1.040464 1.446432 4 6 0 0.455020 -1.447526 0.550614 5 1 0 -0.001154 -1.040607 1.446382 6 1 0 0.323645 -2.514938 0.449997 7 6 0 1.233094 0.728095 -0.274927 8 1 0 1.802690 1.209432 -1.071337 9 6 0 1.234414 -0.725980 -0.274934 10 1 0 1.804898 -1.206274 -1.071339 11 6 0 -1.587962 -0.669952 -0.291491 12 1 0 -1.302984 -1.254457 -1.157271 13 1 0 -1.995534 -1.259192 0.519506 14 6 0 -1.589150 0.667316 -0.291395 15 1 0 -1.997787 1.255709 0.519684 16 1 0 -1.305260 1.252450 -1.157110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080165 0.000000 3 H 1.084473 1.808853 0.000000 4 C 2.895743 3.966525 2.683720 0.000000 5 H 2.683712 3.706805 2.081073 1.084471 0.000000 6 H 3.966522 5.030335 3.706812 1.080163 1.808847 7 C 1.345220 2.134338 2.142088 2.453618 2.759453 8 H 2.123937 2.494226 3.102930 3.392103 3.828242 9 C 2.453619 3.445271 2.759453 1.345218 2.142089 10 H 3.392106 4.286374 3.828243 2.123936 3.102932 11 C 3.059232 3.785926 2.908273 2.342549 2.382341 12 H 3.647297 4.407544 3.706202 2.458602 2.918819 13 H 3.650125 4.428307 3.180859 2.457977 2.210075 14 C 2.342382 2.758003 2.382268 3.059439 2.908368 15 H 2.457933 2.638117 2.210074 3.650301 3.180941 16 H 2.458476 2.610854 2.918782 3.647571 3.706343 6 7 8 9 10 6 H 0.000000 7 C 3.445268 0.000000 8 H 4.286369 1.091052 0.000000 9 C 2.134337 1.454076 2.168644 0.000000 10 H 2.494229 2.168643 2.415706 1.091053 0.000000 11 C 2.758263 3.148519 3.954335 2.822981 3.522400 12 H 2.611139 3.337775 3.965268 2.737918 3.109443 13 H 2.638241 3.873560 4.801186 3.368681 4.120299 14 C 3.786184 2.822947 3.522326 3.148660 3.954518 15 H 4.428508 3.368735 4.120330 3.873710 4.801367 16 H 4.407872 2.737963 3.109432 3.338018 3.965572 11 12 13 14 15 11 C 0.000000 12 H 1.082790 0.000000 13 H 1.082143 1.814174 0.000000 14 C 1.337269 2.127169 2.129352 0.000000 15 H 2.129350 3.097719 2.514903 1.082145 0.000000 16 H 2.127169 2.506908 3.097719 1.082792 1.814178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516498 3.5696218 2.3116469 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6153018775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971566812714E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015787608 0.006519259 0.006753648 2 1 0.001863503 0.000622712 0.000909820 3 1 0.000077704 0.000366895 -0.000242493 4 6 0.015791299 -0.006489361 0.006749605 5 1 0.000078106 -0.000366740 -0.000242600 6 1 0.001864365 -0.000619314 0.000909665 7 6 0.001209082 0.001551245 0.000204899 8 1 -0.000023177 -0.000192194 -0.000281476 9 6 0.001210355 -0.001548922 0.000204732 10 1 -0.000023476 0.000192053 -0.000281302 11 6 -0.017906834 0.000968321 -0.006982950 12 1 -0.000484279 -0.000061147 -0.000095038 13 1 -0.000524518 -0.000069825 -0.000262845 14 6 -0.017910434 -0.001001864 -0.006985507 15 1 -0.000524950 0.000068819 -0.000263081 16 1 -0.000484354 0.000060062 -0.000095077 ------------------------------------------------------------------- Cartesian Forces: Max 0.017910434 RMS 0.005466471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004118227 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56720 # 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 0.468320 1.454680 0.557374 2 1 0 0.342445 2.522974 0.461151 3 1 0 -0.001591 1.045105 1.444430 4 6 0 0.470944 -1.453959 0.557345 5 1 0 0.000245 -1.045246 1.444380 6 1 0 0.346991 -2.522475 0.461100 7 6 0 1.234371 0.729565 -0.274698 8 1 0 1.802724 1.207211 -1.074572 9 6 0 1.235691 -0.727448 -0.274705 10 1 0 1.804928 -1.204054 -1.074572 11 6 0 -1.606075 -0.668946 -0.298523 12 1 0 -1.309555 -1.255330 -1.158943 13 1 0 -2.002835 -1.260142 0.516157 14 6 0 -1.607266 0.666276 -0.298429 15 1 0 -2.005094 1.256645 0.516332 16 1 0 -1.311832 1.253308 -1.158782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079979 0.000000 3 H 1.084176 1.808119 0.000000 4 C 2.908641 3.980172 2.693610 0.000000 5 H 2.693604 3.716992 2.090352 1.084174 0.000000 6 H 3.980170 5.045451 3.716998 1.079978 1.808114 7 C 1.343492 2.133852 2.140694 2.458230 2.761928 8 H 2.122527 2.494412 3.102774 3.393910 3.829832 9 C 2.458230 3.450307 2.761927 1.343490 2.140695 10 H 3.393912 4.288128 3.829831 2.122527 3.102776 11 C 3.089573 3.816043 2.924077 2.379656 2.399911 12 H 3.667525 4.430506 3.712186 2.480983 2.921814 13 H 3.671317 4.451441 3.190742 2.481702 2.218132 14 C 2.379504 2.797438 2.399846 3.089774 2.924172 15 H 2.481669 2.667878 2.218138 3.671488 3.190824 16 H 2.480864 2.640619 2.921780 3.667790 3.712324 6 7 8 9 10 6 H 0.000000 7 C 3.450305 0.000000 8 H 4.288124 1.091316 0.000000 9 C 2.133851 1.457013 2.168921 0.000000 10 H 2.494414 2.168921 2.411267 1.091316 0.000000 11 C 2.797688 3.166154 3.967635 2.842468 3.538860 12 H 2.640897 3.345632 3.969572 2.745690 3.116047 13 H 2.667995 3.881222 4.806301 3.375986 4.127060 14 C 3.816299 2.842440 3.538790 3.166297 3.967821 15 H 4.451640 3.376044 4.127093 3.881372 4.806483 16 H 4.430830 2.745735 3.116035 3.345873 3.969876 11 12 13 14 15 11 C 0.000000 12 H 1.082632 0.000000 13 H 1.081959 1.812904 0.000000 14 C 1.335223 2.126426 2.128641 0.000000 15 H 2.128640 3.098441 2.516788 1.081960 0.000000 16 H 2.126426 2.508639 3.098441 1.082634 1.812907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242139 3.5139798 2.2845366 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2888177095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942783272669E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014527004 0.005847277 0.006196989 2 1 0.001889707 0.000576448 0.000882517 3 1 0.000196580 0.000412951 -0.000133267 4 6 0.014530746 -0.005819989 0.006193602 5 1 0.000197048 -0.000412566 -0.000133390 6 1 0.001890454 -0.000572989 0.000882362 7 6 0.001284969 0.001150107 0.000185491 8 1 0.000020277 -0.000172556 -0.000224249 9 6 0.001285648 -0.001147703 0.000185255 10 1 0.000019994 0.000172508 -0.000224114 11 6 -0.016666273 0.000654053 -0.006450726 12 1 -0.000598194 -0.000048727 -0.000151085 13 1 -0.000654983 -0.000058052 -0.000302655 14 6 -0.016669310 -0.000685074 -0.006452747 15 1 -0.000655377 0.000056827 -0.000302855 16 1 -0.000598289 0.000047485 -0.000151128 ------------------------------------------------------------------- Cartesian Forces: Max 0.016669310 RMS 0.005050959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003252109 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82848 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484033 1.460877 0.564009 2 1 0 0.367514 2.530515 0.472589 3 1 0 0.001299 1.050593 1.443452 4 6 0 0.486661 -1.460127 0.563976 5 1 0 0.003142 -1.050727 1.443399 6 1 0 0.372070 -2.529970 0.472536 7 6 0 1.235826 0.730729 -0.274471 8 1 0 1.803240 1.205060 -1.077351 9 6 0 1.237148 -0.728610 -0.274478 10 1 0 1.805441 -1.201903 -1.077349 11 6 0 -1.624162 -0.668197 -0.305488 12 1 0 -1.317861 -1.256060 -1.161284 13 1 0 -2.012081 -1.260959 0.512080 14 6 0 -1.625356 0.665494 -0.305396 15 1 0 -2.014345 1.257445 0.512252 16 1 0 -1.320140 1.254022 -1.161124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079842 0.000000 3 H 1.083875 1.807445 0.000000 4 C 2.921006 3.993466 2.704213 0.000000 5 H 2.704208 3.728342 2.101321 1.083874 0.000000 6 H 3.993466 5.060487 3.728348 1.079841 1.807441 7 C 1.342147 2.133376 2.139539 2.462539 2.764810 8 H 2.121276 2.494084 3.102466 3.395667 3.831854 9 C 2.462539 3.454890 2.764808 1.342146 2.139540 10 H 3.395670 4.289625 3.831853 2.121276 3.102467 11 C 3.119850 3.847588 2.941964 2.416338 2.419308 12 H 3.688523 4.455129 3.720951 2.504888 2.927726 13 H 3.693464 4.476529 3.203814 2.507204 2.229950 14 C 2.416199 2.838150 2.419251 3.120046 2.942057 15 H 2.507181 2.701024 2.229964 3.693630 3.203896 16 H 2.504777 2.673318 2.927695 3.688781 3.721086 6 7 8 9 10 6 H 0.000000 7 C 3.454889 0.000000 8 H 4.289620 1.091588 0.000000 9 C 2.133375 1.459340 2.168903 0.000000 10 H 2.494085 2.168903 2.406963 1.091588 0.000000 11 C 2.838390 3.183942 3.981450 2.862115 3.555669 12 H 2.673589 3.354860 3.975604 2.755485 3.124898 13 H 2.701135 3.890294 4.812922 3.385197 4.135607 14 C 3.847840 2.862093 3.555603 3.184086 3.981638 15 H 4.476725 3.385259 4.135643 3.890445 4.813106 16 H 4.455447 2.755531 3.124887 3.355099 3.975907 11 12 13 14 15 11 C 0.000000 12 H 1.082492 0.000000 13 H 1.081788 1.811660 0.000000 14 C 1.333691 2.125904 2.128155 0.000000 15 H 2.128154 3.098955 2.518406 1.081789 0.000000 16 H 2.125904 2.510083 3.098955 1.082494 1.811662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977765 3.4583131 2.2574636 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9556482825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000445 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916130869639E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-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=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013210586 0.005137626 0.005589182 2 1 0.001845908 0.000513124 0.000827069 3 1 0.000275235 0.000430957 -0.000050613 4 6 0.013214185 -0.005112981 0.005586399 5 1 0.000275741 -0.000430422 -0.000050742 6 1 0.001846527 -0.000509756 0.000826921 7 6 0.001321876 0.000844222 0.000194649 8 1 0.000049451 -0.000153723 -0.000177163 9 6 0.001322161 -0.000841789 0.000194362 10 1 0.000049188 0.000153745 -0.000177065 11 6 -0.015312533 0.000442951 -0.005874592 12 1 -0.000659916 -0.000037994 -0.000185529 13 1 -0.000731547 -0.000047337 -0.000320493 14 6 -0.015314963 -0.000471290 -0.005876156 15 1 -0.000731888 0.000045987 -0.000320658 16 1 -0.000660012 0.000036680 -0.000185571 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314963 RMS 0.004607887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727119 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08977 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499568 1.466779 0.570522 2 1 0 0.393863 2.537863 0.484147 3 1 0 0.005435 1.056722 1.443345 4 6 0 0.502200 -1.466000 0.570487 5 1 0 0.007285 -1.056849 1.443290 6 1 0 0.398428 -2.537270 0.484092 7 6 0 1.237462 0.731654 -0.274214 8 1 0 1.804141 1.202967 -1.079761 9 6 0 1.238784 -0.729532 -0.274222 10 1 0 1.806338 -1.199809 -1.079758 11 6 0 -1.642239 -0.667628 -0.312382 12 1 0 -1.327570 -1.256672 -1.164167 13 1 0 -2.022979 -1.261661 0.507430 14 6 0 -1.643435 0.664891 -0.312291 15 1 0 -2.025247 1.258127 0.507600 16 1 0 -1.329851 1.254614 -1.164007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079747 0.000000 3 H 1.083574 1.806852 0.000000 4 C 2.932781 4.006259 2.715287 0.000000 5 H 2.715284 3.740502 2.113572 1.083573 0.000000 6 H 4.006259 5.075136 3.740507 1.079747 1.806849 7 C 1.341073 2.132876 2.138591 2.466539 2.768014 8 H 2.120129 2.493319 3.102064 3.397316 3.834221 9 C 2.466539 3.459029 2.768012 1.341072 2.138592 10 H 3.397318 4.290814 3.834219 2.120128 3.102064 11 C 3.150008 3.880121 2.961552 2.452646 2.440247 12 H 3.710090 4.480933 3.731998 2.530000 2.936086 13 H 3.716397 4.503116 3.219519 2.534217 2.244940 14 C 2.452518 2.879743 2.440197 3.150198 2.961644 15 H 2.534203 2.736853 2.244961 3.716559 3.219599 16 H 2.529897 2.708197 2.936058 3.710340 3.732130 6 7 8 9 10 6 H 0.000000 7 C 3.459028 0.000000 8 H 4.290809 1.091864 0.000000 9 C 2.132876 1.461186 2.168657 0.000000 10 H 2.493319 2.168657 2.402777 1.091864 0.000000 11 C 2.879974 3.201894 3.995689 2.881940 3.572781 12 H 2.708461 3.365241 3.983035 2.766957 3.135561 13 H 2.736957 3.900609 4.820832 3.396062 4.145679 14 C 3.880370 2.881923 3.572719 3.202039 3.995879 15 H 4.503310 3.396127 4.145718 3.900760 4.821017 16 H 4.481246 2.767005 3.135550 3.365477 3.983337 11 12 13 14 15 11 C 0.000000 12 H 1.082370 0.000000 13 H 1.081633 1.810484 0.000000 14 C 1.332520 2.125527 2.127816 0.000000 15 H 2.127816 3.099318 2.519790 1.081634 0.000000 16 H 2.125528 2.511287 3.099318 1.082371 1.810486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725411 3.4028295 2.2305276 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6190225387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891741638168E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011906637 0.004442571 0.004979711 2 1 0.001749494 0.000441801 0.000754321 3 1 0.000323494 0.000426504 0.000009483 4 6 0.011909974 -0.004420502 0.004977450 5 1 0.000324012 -0.000425881 0.000009355 6 1 0.001749986 -0.000438610 0.000754186 7 6 0.001339958 0.000615817 0.000217048 8 1 0.000067119 -0.000135971 -0.000140141 9 6 0.001339989 -0.000613382 0.000216734 10 1 0.000066876 0.000136040 -0.000140075 11 6 -0.013939814 0.000300671 -0.005293618 12 1 -0.000681530 -0.000029037 -0.000202789 13 1 -0.000766310 -0.000037777 -0.000321953 14 6 -0.013941676 -0.000326334 -0.005294802 15 1 -0.000766593 0.000036375 -0.000322086 16 1 -0.000681616 0.000027714 -0.000202826 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941676 RMS 0.004164717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442487 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35108 # 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 0.514951 1.472369 0.576909 2 1 0 0.421061 2.544895 0.495650 3 1 0 0.010644 1.063303 1.443991 4 6 0 0.517587 -1.471561 0.576870 5 1 0 0.012502 -1.063420 1.443935 6 1 0 0.425634 -2.544253 0.495593 7 6 0 1.239296 0.732390 -0.273907 8 1 0 1.805346 1.200930 -1.081886 9 6 0 1.240617 -0.730264 -0.273915 10 1 0 1.807539 -1.197771 -1.081882 11 6 0 -1.660334 -0.667188 -0.319207 12 1 0 -1.338416 -1.257183 -1.167484 13 1 0 -2.035301 -1.262259 0.502328 14 6 0 -1.661533 0.664418 -0.319118 15 1 0 -2.037573 1.258702 0.502496 16 1 0 -1.340698 1.255105 -1.167325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079690 0.000000 3 H 1.083279 1.806352 0.000000 4 C 2.943931 4.018437 2.726615 0.000000 5 H 2.726612 3.753145 2.126724 1.083278 0.000000 6 H 4.018438 5.089150 3.753151 1.079690 1.806349 7 C 1.340198 2.132346 2.137818 2.470240 2.771450 8 H 2.119056 2.492210 3.101605 3.398824 3.836840 9 C 2.470240 3.462740 2.771448 1.340198 2.137818 10 H 3.398826 4.291675 3.836838 2.119056 3.101606 11 C 3.180030 3.913269 2.982555 2.488637 2.462529 12 H 3.732068 4.507502 3.744919 2.556067 2.946528 13 H 3.739991 4.530803 3.237415 2.562538 2.262666 14 C 2.488520 2.921855 2.462486 3.180215 2.982645 15 H 2.562532 2.774747 2.262694 3.740149 3.237494 16 H 2.555971 2.744601 2.946503 3.732311 3.745048 6 7 8 9 10 6 H 0.000000 7 C 3.462740 0.000000 8 H 4.291671 1.092141 0.000000 9 C 2.132345 1.462655 2.168235 0.000000 10 H 2.492209 2.168235 2.398701 1.092142 0.000000 11 C 2.922077 3.220050 4.010297 2.901990 3.590172 12 H 2.744857 3.376608 3.991602 2.779842 3.147680 13 H 2.774843 3.912051 4.829866 3.408403 4.157078 14 C 3.913513 2.901977 3.590113 3.220195 4.010488 15 H 4.530994 3.408471 4.157119 3.912203 4.830052 16 H 4.507809 2.779891 3.147670 3.376841 3.991904 11 12 13 14 15 11 C 0.000000 12 H 1.082265 0.000000 13 H 1.081494 1.809404 0.000000 14 C 1.331607 2.125248 2.127572 0.000000 15 H 2.127571 3.099570 2.520962 1.081495 0.000000 16 H 2.125248 2.512289 3.099570 1.082266 1.809406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486245 3.3476339 2.2037774 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2810683223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869637362242E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010651267 0.003787864 0.004394585 2 1 0.001616340 0.000369183 0.000672619 3 1 0.000350413 0.000405226 0.000052088 4 6 0.010654265 -0.003768233 0.004392766 5 1 0.000350919 -0.000404556 0.000051970 6 1 0.001616714 -0.000366239 0.000672499 7 6 0.001350548 0.000447672 0.000243279 8 1 0.000076106 -0.000119270 -0.000111817 9 6 0.001350429 -0.000445241 0.000242953 10 1 0.000075884 0.000119368 -0.000111776 11 6 -0.012600603 0.000203852 -0.004729705 12 1 -0.000674488 -0.000021760 -0.000207201 13 1 -0.000770519 -0.000029435 -0.000312171 14 6 -0.012601976 -0.000226941 -0.004730583 15 1 -0.000770744 0.000028033 -0.000312275 16 1 -0.000674556 0.000020476 -0.000207232 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601976 RMS 0.003736467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002327046 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61239 # 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 0.530203 1.477632 0.583166 2 1 0 0.448700 2.551513 0.506953 3 1 0 0.016828 1.070158 1.445304 4 6 0 0.532844 -1.476796 0.583125 5 1 0 0.018695 -1.070262 1.445246 6 1 0 0.453280 -2.550821 0.506893 7 6 0 1.241358 0.732977 -0.273535 8 1 0 1.806788 1.198949 -1.083801 9 6 0 1.242679 -0.730847 -0.273543 10 1 0 1.808977 -1.195788 -1.083796 11 6 0 -1.678482 -0.666843 -0.325968 12 1 0 -1.350192 -1.257611 -1.171143 13 1 0 -2.048881 -1.262760 0.496864 14 6 0 -1.679682 0.664040 -0.325880 15 1 0 -2.051157 1.259179 0.497031 16 1 0 -1.352475 1.255511 -1.170984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079663 0.000000 3 H 1.082992 1.805944 0.000000 4 C 2.954430 4.029908 2.737992 0.000000 5 H 2.737990 3.765973 2.140421 1.082992 0.000000 6 H 4.029910 5.102336 3.765978 1.079662 1.805941 7 C 1.339473 2.131793 2.137188 2.473652 2.775028 8 H 2.118044 2.490849 3.101116 3.400175 3.839619 9 C 2.473652 3.466044 2.775025 1.339473 2.137188 10 H 3.400177 4.292214 3.839617 2.118044 3.101116 11 C 3.209920 3.946704 3.004771 2.524369 2.486032 12 H 3.754337 4.534473 3.759395 2.582891 2.958791 13 H 3.764156 4.559242 3.257176 2.592018 2.282839 14 C 2.524261 2.964149 2.485995 3.210100 3.004859 15 H 2.592019 2.814163 2.282874 3.764310 3.257253 16 H 2.582801 2.781965 2.958769 3.754575 3.759520 6 7 8 9 10 6 H 0.000000 7 C 3.466044 0.000000 8 H 4.292210 1.092416 0.000000 9 C 2.131792 1.463824 2.167683 0.000000 10 H 2.490848 2.167683 2.394738 1.092417 0.000000 11 C 2.964362 3.238473 4.025245 2.922332 3.607833 12 H 2.782213 3.388845 4.001106 2.793948 3.160982 13 H 2.814251 3.924557 4.839907 3.422108 4.169657 14 C 3.946944 2.922322 3.607776 3.238617 4.025437 15 H 4.559429 3.422179 4.169700 3.924709 4.840094 16 H 4.534775 2.793998 3.160972 3.389077 4.001406 11 12 13 14 15 11 C 0.000000 12 H 1.082175 0.000000 13 H 1.081372 1.808436 0.000000 14 C 1.330883 2.125035 2.127386 0.000000 15 H 2.127386 3.099740 2.521939 1.081372 0.000000 16 H 2.125036 2.513123 3.099740 1.082176 1.808437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260992 3.2927657 2.1772320 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9431673033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849769963160E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009463158 0.003184403 0.003846667 2 1 0.001460101 0.000299934 0.000588038 3 1 0.000362821 0.000372060 0.000081770 4 6 0.009465771 -0.003167045 0.003845214 5 1 0.000363298 -0.000371370 0.000081666 6 1 0.001460370 -0.000297279 0.000587932 7 6 0.001358915 0.000325206 0.000267804 8 1 0.000078966 -0.000103502 -0.000090523 9 6 0.001358715 -0.000322777 0.000267482 10 1 0.000078765 0.000103615 -0.000090501 11 6 -0.011323553 0.000137317 -0.004194732 12 1 -0.000648069 -0.000016002 -0.000202470 13 1 -0.000753222 -0.000022343 -0.000295205 14 6 -0.011324526 -0.000157979 -0.004195366 15 1 -0.000753394 0.000020980 -0.000295282 16 1 -0.000648117 0.000014784 -0.000202494 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324526 RMS 0.003331136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320943 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87370 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545337 1.482553 0.589295 2 1 0 0.476399 2.557642 0.517934 3 1 0 0.023945 1.077115 1.447230 4 6 0 0.547982 -1.481689 0.589252 5 1 0 0.025821 -1.077206 1.447170 6 1 0 0.480985 -2.556900 0.517872 7 6 0 1.243689 0.733445 -0.273086 8 1 0 1.808417 1.197034 -1.085570 9 6 0 1.245010 -0.731311 -0.273095 10 1 0 1.810602 -1.193871 -1.085565 11 6 0 -1.696719 -0.666569 -0.332666 12 1 0 -1.362743 -1.257970 -1.175068 13 1 0 -2.063600 -1.263172 0.491105 14 6 0 -1.697920 0.663732 -0.332579 15 1 0 -2.065879 1.259564 0.491270 16 1 0 -1.365027 1.255846 -1.174909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079659 0.000000 3 H 1.082720 1.805621 0.000000 4 C 2.964243 4.040595 2.749221 0.000000 5 H 2.749220 3.778706 2.154321 1.082719 0.000000 6 H 4.040597 5.114545 3.778711 1.079658 1.805620 7 C 1.338865 2.131230 2.136673 2.476783 2.778658 8 H 2.117089 2.489327 3.100612 3.401365 3.842471 9 C 2.476783 3.468963 2.778655 1.338865 2.136674 10 H 3.401367 4.292453 3.842469 2.117088 3.100613 11 C 3.239684 3.980138 3.028059 2.559890 2.510693 12 H 3.776800 4.561535 3.775178 2.610315 2.972695 13 H 3.788825 4.588130 3.278561 2.622545 2.305282 14 C 2.559790 3.006316 2.510662 3.239859 3.028144 15 H 2.622553 2.854627 2.305322 3.788976 3.278635 16 H 2.610231 2.819795 2.972676 3.777032 3.775300 6 7 8 9 10 6 H 0.000000 7 C 3.468963 0.000000 8 H 4.292450 1.092686 0.000000 9 C 2.131230 1.464756 2.167039 0.000000 10 H 2.489326 2.167039 2.390906 1.092686 0.000000 11 C 3.006520 3.257236 4.040527 2.943044 3.625770 12 H 2.820035 3.401881 4.011398 2.809146 3.175255 13 H 2.854708 3.938099 4.850880 3.437117 4.183316 14 C 3.980373 2.943037 3.625715 3.257380 4.040719 15 H 4.588313 3.437191 4.183360 3.938251 4.851067 16 H 4.561831 2.809197 3.175246 3.402110 4.011697 11 12 13 14 15 11 C 0.000000 12 H 1.082098 0.000000 13 H 1.081265 1.807583 0.000000 14 C 1.330302 2.124870 2.127237 0.000000 15 H 2.127237 3.099848 2.522737 1.081266 0.000000 16 H 2.124870 2.513817 3.099848 1.082099 1.807584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050205 3.2382271 2.1508956 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6062293159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832046194405E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008351619 0.002635717 0.003341848 2 1 0.001292071 0.000237045 0.000504909 3 1 0.000365263 0.000331098 0.000101967 4 6 0.008353821 -0.002620461 0.003340693 5 1 0.000365696 -0.000330408 0.000101879 6 1 0.001292250 -0.000234701 0.000504817 7 6 0.001366655 0.000236548 0.000287280 8 1 0.000077721 -0.000088571 -0.000074584 9 6 0.001366416 -0.000234117 0.000286974 10 1 0.000077541 0.000088688 -0.000074578 11 6 -0.010123623 0.000091259 -0.003694830 12 1 -0.000609266 -0.000011548 -0.000191516 13 1 -0.000721231 -0.000016498 -0.000273999 14 6 -0.010124279 -0.000109664 -0.003695275 15 1 -0.000721357 0.000015196 -0.000274055 16 1 -0.000609295 0.000010414 -0.000191532 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124279 RMS 0.002952815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372788 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13501 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560356 1.487108 0.595297 2 1 0 0.503799 2.563226 0.528493 3 1 0 0.031987 1.084007 1.449734 4 6 0 0.563005 -1.486217 0.595252 5 1 0 0.033872 -1.084083 1.449672 6 1 0 0.508390 -2.562434 0.528430 7 6 0 1.246339 0.733819 -0.272555 8 1 0 1.810196 1.195199 -1.087248 9 6 0 1.247659 -0.731681 -0.272564 10 1 0 1.812377 -1.192033 -1.087243 11 6 0 -1.715082 -0.666350 -0.339303 12 1 0 -1.375950 -1.258272 -1.179191 13 1 0 -2.079372 -1.263503 0.485099 14 6 0 -1.716284 0.663480 -0.339217 15 1 0 -2.081654 1.259866 0.485263 16 1 0 -1.378234 1.256124 -1.179033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079671 0.000000 3 H 1.082464 1.805376 0.000000 4 C 2.973326 4.050426 2.760104 0.000000 5 H 2.760102 3.791077 2.168091 1.082463 0.000000 6 H 4.050427 5.125661 3.791080 1.079671 1.805374 7 C 1.338351 2.130674 2.136249 2.479636 2.782249 8 H 2.116192 2.487727 3.100108 3.402394 3.845311 9 C 2.479635 3.471516 2.782246 1.338351 2.136250 10 H 3.402396 4.292429 3.845309 2.116191 3.100108 11 C 3.269323 4.013310 3.052319 2.595237 2.536488 12 H 3.799369 4.588408 3.792071 2.638210 2.988120 13 H 3.813944 4.617197 3.301388 2.654033 2.329891 14 C 2.595144 3.048069 2.536462 3.269493 3.052400 15 H 2.654046 2.895718 2.329937 3.814091 3.301459 16 H 2.638131 2.857659 2.988104 3.799596 3.792189 6 7 8 9 10 6 H 0.000000 7 C 3.471517 0.000000 8 H 4.292426 1.092947 0.000000 9 C 2.130673 1.465500 2.166339 0.000000 10 H 2.487726 2.166339 2.387233 1.092947 0.000000 11 C 3.048265 3.276422 4.056152 2.964212 3.643998 12 H 2.857891 3.415672 4.022375 2.825349 3.190340 13 H 2.895792 3.952681 4.862739 3.453408 4.197985 14 C 4.013540 2.964207 3.643945 3.276564 4.056343 15 H 4.617376 3.453483 4.198031 3.952832 4.862927 16 H 4.588699 2.825401 3.190332 3.415899 4.022673 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.081174 1.806846 0.000000 14 C 1.329830 2.124739 2.127109 0.000000 15 H 2.127109 3.099911 2.523370 1.081175 0.000000 16 H 2.124739 2.514397 3.099911 1.082033 1.806847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854426 3.1840026 2.1247670 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2708967495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816343430674E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007321033 0.002142036 0.002882311 2 1 0.001121431 0.000182218 0.000426309 3 1 0.000360465 0.000285699 0.000114997 4 6 0.007322817 -0.002128707 0.002881398 5 1 0.000360844 -0.000285022 0.000114924 6 1 0.001121537 -0.000180189 0.000426231 7 6 0.001372884 0.000172523 0.000299736 8 1 0.000074030 -0.000074439 -0.000062516 9 6 0.001372632 -0.000170087 0.000299453 10 1 0.000073871 0.000074555 -0.000062520 11 6 -0.009007808 0.000059288 -0.003232804 12 1 -0.000563169 -0.000008167 -0.000176569 13 1 -0.000679536 -0.000011828 -0.000250615 14 6 -0.009008226 -0.000075612 -0.003233105 15 1 -0.000679623 0.000010605 -0.000250653 16 1 -0.000563182 0.000007127 -0.000176578 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008226 RMS 0.002603405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441173 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39632 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575255 1.491269 0.601170 2 1 0 0.530568 2.568221 0.538551 3 1 0 0.040962 1.090666 1.452795 4 6 0 0.577907 -1.490351 0.601123 5 1 0 0.042856 -1.090726 1.452731 6 1 0 0.535162 -2.567381 0.538485 7 6 0 1.249362 0.734118 -0.271936 8 1 0 1.812104 1.193466 -1.088878 9 6 0 1.250682 -0.731974 -0.271946 10 1 0 1.814281 -1.190297 -1.088873 11 6 0 -1.733604 -0.666173 -0.345878 12 1 0 -1.389719 -1.258527 -1.183454 13 1 0 -2.096135 -1.263760 0.478885 14 6 0 -1.734806 0.663270 -0.345792 15 1 0 -2.098418 1.260094 0.479048 16 1 0 -1.392003 1.256354 -1.183296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079696 0.000000 3 H 1.082228 1.805194 0.000000 4 C 2.981622 4.059331 2.770435 0.000000 5 H 2.770434 3.802825 2.181393 1.082228 0.000000 6 H 4.059332 5.135603 3.802828 1.079695 1.805193 7 C 1.337913 2.130138 2.135897 2.482206 2.785711 8 H 2.115359 2.486123 3.099615 3.403267 3.848058 9 C 2.482206 3.473724 2.785709 1.337913 2.135897 10 H 3.403268 4.292189 3.848056 2.115359 3.099615 11 C 3.298831 4.045985 3.077465 2.630430 2.563405 12 H 3.821961 4.614846 3.809904 2.666460 3.004979 13 H 3.839462 4.646204 3.325509 2.686407 2.356607 14 C 2.630343 3.089146 2.563383 3.298996 3.077543 15 H 2.686426 2.937057 2.356657 3.839605 3.325577 16 H 2.666385 2.895174 3.004966 3.822184 3.810019 6 7 8 9 10 6 H 0.000000 7 C 3.473724 0.000000 8 H 4.292186 1.093194 0.000000 9 C 2.130137 1.466093 2.165616 0.000000 10 H 2.486121 2.165616 2.383764 1.093194 0.000000 11 C 3.089334 3.296114 4.072143 2.985926 3.662545 12 H 2.895400 3.430197 4.033967 2.842503 3.206122 13 H 2.937125 3.968325 4.875467 3.470984 4.213623 14 C 4.046209 2.985923 3.662493 3.296256 4.072334 15 H 4.646379 3.471060 4.213669 3.968475 4.875655 16 H 4.615132 2.842555 3.206115 3.430422 4.034263 11 12 13 14 15 11 C 0.000000 12 H 1.081977 0.000000 13 H 1.081098 1.806218 0.000000 14 C 1.329444 2.124634 2.126993 0.000000 15 H 2.126993 3.099939 2.523855 1.081098 0.000000 16 H 2.124634 2.514882 3.099939 1.081977 1.806218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674264 3.1300742 2.0988462 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9376898273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802520208802E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-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=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006373252 0.001702648 0.002468244 2 1 0.000955502 0.000136112 0.000354425 3 1 0.000349930 0.000238645 0.000122267 4 6 0.006374630 -0.001691076 0.002467526 5 1 0.000350249 -0.000237991 0.000122209 6 1 0.000955551 -0.000134386 0.000354360 7 6 0.001375246 0.000126222 0.000304123 8 1 0.000069244 -0.000061155 -0.000053051 9 6 0.001374992 -0.000123785 0.000303865 10 1 0.000069106 0.000061265 -0.000053062 11 6 -0.007978474 0.000037146 -0.002809560 12 1 -0.000513427 -0.000005635 -0.000159315 13 1 -0.000631803 -0.000008211 -0.000226468 14 6 -0.007978710 -0.000051566 -0.002809751 15 1 -0.000631859 0.000007076 -0.000226493 16 1 -0.000513427 0.000004691 -0.000159319 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978710 RMS 0.002283566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496468 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65763 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590019 1.495002 0.606911 2 1 0 0.556407 2.572599 0.548050 3 1 0 0.050873 1.096925 1.456388 4 6 0 0.592673 -1.494058 0.606862 5 1 0 0.052775 -1.096966 1.456322 6 1 0 0.561004 -2.571712 0.547983 7 6 0 1.252817 0.734357 -0.271230 8 1 0 1.814141 1.191862 -1.090487 9 6 0 1.254136 -0.732207 -0.271240 10 1 0 1.816315 -1.188689 -1.090482 11 6 0 -1.752313 -0.666032 -0.352385 12 1 0 -1.403972 -1.258745 -1.187802 13 1 0 -2.113837 -1.263954 0.472494 14 6 0 -1.753516 0.663095 -0.352300 15 1 0 -2.116121 1.260256 0.472656 16 1 0 -1.406257 1.256545 -1.187644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079726 0.000000 3 H 1.082014 1.805064 0.000000 4 C 2.989061 4.067244 2.780006 0.000000 5 H 2.780005 3.813700 2.193891 1.082014 0.000000 6 H 4.067245 5.144313 3.813703 1.079726 1.805063 7 C 1.337540 2.129634 2.135600 2.484485 2.788956 8 H 2.114599 2.484579 3.099145 3.403989 3.850633 9 C 2.484484 3.475601 2.788954 1.337540 2.135600 10 H 3.403990 4.291788 3.850632 2.114598 3.099145 11 C 3.328188 4.077953 3.103410 2.665472 2.591423 12 H 3.844492 4.640633 3.828511 2.694956 3.023191 13 H 3.865325 4.674939 3.350786 2.719595 2.385374 14 C 2.665391 3.129310 2.591405 3.328348 3.103484 15 H 2.719617 2.978311 2.385428 3.865465 3.350851 16 H 2.694885 2.932010 3.023179 3.844710 3.828622 6 7 8 9 10 6 H 0.000000 7 C 3.475602 0.000000 8 H 4.291786 1.093425 0.000000 9 C 2.129633 1.466564 2.164904 0.000000 10 H 2.484578 2.164904 2.380552 1.093425 0.000000 11 C 3.129491 3.316396 4.088540 3.008272 3.681448 12 H 2.932229 3.445445 4.046134 2.860572 3.222519 13 H 2.978372 3.985063 4.889064 3.489862 4.230207 14 C 4.078172 3.008270 3.681398 3.316536 4.088729 15 H 4.675109 3.489939 4.230254 3.985213 4.889252 16 H 4.640913 2.860624 3.222513 3.445667 4.046428 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081035 1.805690 0.000000 14 C 1.329127 2.124550 2.126883 0.000000 15 H 2.126883 3.099943 2.524211 1.081035 0.000000 16 H 2.124551 2.515292 3.099943 1.081930 1.805691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510405 3.0764339 2.0731384 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6071044411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790423693251E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005508818 0.001316875 0.002098668 2 1 0.000799955 0.000098603 0.000290721 3 1 0.000334481 0.000192289 0.000124584 4 6 0.005509813 -0.001306895 0.002098106 5 1 0.000334735 -0.000191665 0.000124538 6 1 0.000799962 -0.000097164 0.000290666 7 6 0.001370670 0.000092585 0.000300184 8 1 0.000064424 -0.000048840 -0.000045163 9 6 0.001370426 -0.000090157 0.000299957 10 1 0.000064307 0.000048945 -0.000045178 11 6 -0.007035299 0.000021929 -0.002424927 12 1 -0.000462653 -0.000003750 -0.000141017 13 1 -0.000580780 -0.000005489 -0.000202537 14 6 -0.007035402 -0.000034618 -0.002425034 15 1 -0.000580813 0.000004447 -0.000202552 16 1 -0.000462645 0.000002905 -0.000141017 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035402 RMS 0.001993222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520880 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91894 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604623 1.498271 0.612512 2 1 0 0.581063 2.576343 0.556966 3 1 0 0.061701 1.102619 1.460474 4 6 0 0.607280 -1.497299 0.612462 5 1 0 0.063611 -1.102639 1.460408 6 1 0 0.585661 -2.575412 0.556897 7 6 0 1.256759 0.734547 -0.270440 8 1 0 1.816331 1.190415 -1.092085 9 6 0 1.258077 -0.732390 -0.270451 10 1 0 1.818501 -1.187239 -1.092080 11 6 0 -1.771230 -0.665917 -0.358816 12 1 0 -1.418644 -1.258933 -1.192183 13 1 0 -2.132433 -1.264092 0.465955 14 6 0 -1.772434 0.662946 -0.358731 15 1 0 -2.134717 1.260361 0.466117 16 1 0 -1.420928 1.256707 -1.192025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079760 0.000000 3 H 1.081825 1.804973 0.000000 4 C 2.995571 4.074105 2.788612 0.000000 5 H 2.788611 3.823464 2.205259 1.081824 0.000000 6 H 4.074106 5.151757 3.823466 1.079760 1.804973 7 C 1.337221 2.129173 2.135347 2.486459 2.791897 8 H 2.113921 2.483153 3.098708 3.404570 3.852965 9 C 2.486458 3.477166 2.791895 1.337221 2.135347 10 H 3.404570 4.291289 3.852964 2.113920 3.098708 11 C 3.357360 4.109038 3.130043 2.700350 2.620485 12 H 3.866873 4.665586 3.847718 2.723588 3.042654 13 H 3.891478 4.703221 3.377071 2.753521 2.416115 14 C 2.700274 3.168365 2.620471 3.357516 3.130114 15 H 2.753547 3.019193 2.416171 3.891613 3.377133 16 H 2.723520 2.967891 3.042644 3.867085 3.847826 6 7 8 9 10 6 H 0.000000 7 C 3.477167 0.000000 8 H 4.291287 1.093634 0.000000 9 C 2.129173 1.466938 2.164234 0.000000 10 H 2.483152 2.164234 2.377655 1.093634 0.000000 11 C 3.168539 3.337339 4.105393 3.031325 3.700760 12 H 2.968103 3.461409 4.058865 2.879526 3.239485 13 H 3.019248 4.002931 4.903552 3.510065 4.247735 14 C 4.109251 3.031325 3.700711 3.337477 4.105581 15 H 4.703387 3.510144 4.247784 4.003079 4.903739 16 H 4.665861 2.879579 3.239479 3.461628 4.059157 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080984 1.805254 0.000000 14 C 1.328864 2.124484 2.126778 0.000000 15 H 2.126777 3.099929 2.524454 1.080984 0.000000 16 H 2.124484 2.515641 3.099929 1.081890 1.805254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363569 3.0230924 2.0476554 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2796668087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779895425628E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 0.004727511 0.000984317 0.001771822 2 1 0.000658904 0.000069011 0.000235958 3 1 0.000314670 0.000148637 0.000122468 4 6 0.004728156 -0.000975767 0.001771386 5 1 0.000314861 -0.000148054 0.000122432 6 1 0.000658883 -0.000067828 0.000235911 7 6 0.001356055 0.000067945 0.000288457 8 1 0.000060352 -0.000037679 -0.000038076 9 6 0.001355823 -0.000065542 0.000288259 10 1 0.000060255 0.000037779 -0.000038093 11 6 -0.006176444 0.000011610 -0.002078116 12 1 -0.000412685 -0.000002347 -0.000122607 13 1 -0.000528597 -0.000003493 -0.000179512 14 6 -0.006176465 -0.000022731 -0.002078167 15 1 -0.000528611 0.000002546 -0.000179519 16 1 -0.000412668 0.000001596 -0.000122603 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176465 RMS 0.001731802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508200 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18024 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619038 1.501040 0.617966 2 1 0 0.604341 2.579448 0.565302 3 1 0 0.073386 1.107597 1.464993 4 6 0 0.621697 -1.500043 0.617915 5 1 0 0.075302 -1.107596 1.464925 6 1 0 0.608939 -2.578475 0.565231 7 6 0 1.261239 0.734698 -0.269575 8 1 0 1.818724 1.189156 -1.093661 9 6 0 1.262556 -0.732534 -0.269587 10 1 0 1.820890 -1.185976 -1.093657 11 6 0 -1.790368 -0.665825 -0.365156 12 1 0 -1.433668 -1.259097 -1.196544 13 1 0 -2.151881 -1.264184 0.459294 14 6 0 -1.791571 0.662820 -0.365071 15 1 0 -2.154166 1.260417 0.459456 16 1 0 -1.435951 1.256843 -1.196385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079793 0.000000 3 H 1.081660 1.804911 0.000000 4 C 3.001084 4.079867 2.796064 0.000000 5 H 2.796064 3.831906 2.215194 1.081660 0.000000 6 H 4.079868 5.157925 3.831908 1.079793 1.804910 7 C 1.336948 2.128764 2.135128 2.488116 2.794456 8 H 2.113335 2.481893 3.098316 3.405019 3.854990 9 C 2.488115 3.478435 2.794454 1.336948 2.135129 10 H 3.405020 4.290753 3.854989 2.113334 3.098316 11 C 3.386306 4.139104 3.157221 2.735032 2.650487 12 H 3.889011 4.689564 3.867329 2.752243 3.063227 13 H 3.917861 4.730910 3.404201 2.788104 2.448705 14 C 2.734961 3.206158 2.650476 3.386457 3.157288 15 H 2.788133 3.059478 2.448764 3.917992 3.404259 16 H 2.752178 3.002602 3.063218 3.889218 3.867432 6 7 8 9 10 6 H 0.000000 7 C 3.478435 0.000000 8 H 4.290751 1.093818 0.000000 9 C 2.128764 1.467233 2.163634 0.000000 10 H 2.481892 2.163634 2.375133 1.093819 0.000000 11 C 3.206326 3.359003 4.122768 3.055148 3.720545 12 H 3.002808 3.478076 4.072171 2.899335 3.257005 13 H 3.059528 4.021961 4.918968 3.531615 4.266226 14 C 4.139312 3.055148 3.720497 3.359140 4.122955 15 H 4.731071 3.531693 4.266275 4.022107 4.919154 16 H 4.689833 2.899387 3.256999 3.478292 4.072460 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080945 1.804898 0.000000 14 C 1.328645 2.124431 2.126674 0.000000 15 H 2.126674 3.099904 2.524602 1.080945 0.000000 16 H 2.124431 2.515941 3.099904 1.081856 1.804898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234407 2.9700852 2.0224149 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9559453240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000116 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770776163338E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004028377 0.000704610 0.001485269 2 1 0.000534960 0.000046311 0.000190214 3 1 0.000291083 0.000109356 0.000116412 4 6 0.004028722 -0.000697332 0.001484927 5 1 0.000291216 -0.000108818 0.000116384 6 1 0.000534920 -0.000045353 0.000190175 7 6 0.001328913 0.000049722 0.000270301 8 1 0.000057488 -0.000027865 -0.000031308 9 6 0.001328697 -0.000047367 0.000270132 10 1 0.000057409 0.000027961 -0.000031325 11 6 -0.005399221 0.000004725 -0.001767948 12 1 -0.000364772 -0.000001293 -0.000104750 13 1 -0.000476925 -0.000002059 -0.000157889 14 6 -0.005399187 -0.000014434 -0.001767961 15 1 -0.000476928 0.000001205 -0.000157890 16 1 -0.000364752 0.000000631 -0.000104744 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399221 RMS 0.001498339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463589 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44154 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633228 1.503287 0.623258 2 1 0 0.626121 2.581923 0.573092 3 1 0 0.085820 1.111741 1.469852 4 6 0 0.635887 -1.502264 0.623206 5 1 0 0.087741 -1.111717 1.469783 6 1 0 0.630719 -2.580910 0.573020 7 6 0 1.266296 0.734818 -0.268643 8 1 0 1.821399 1.188109 -1.095183 9 6 0 1.267613 -0.732645 -0.268655 10 1 0 1.823563 -1.184924 -1.095180 11 6 0 -1.809726 -0.665751 -0.371386 12 1 0 -1.448979 -1.259241 -1.200833 13 1 0 -2.172142 -1.264238 0.452538 14 6 0 -1.810929 0.662711 -0.371301 15 1 0 -2.174427 1.260435 0.452700 16 1 0 -1.451261 1.256959 -1.200674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079825 0.000000 3 H 1.081520 1.804866 0.000000 4 C 3.005553 4.084506 2.802215 0.000000 5 H 2.802214 3.838864 2.223458 1.081520 0.000000 6 H 4.084507 5.162835 3.838866 1.079825 1.804865 7 C 1.336715 2.128412 2.134938 2.489447 2.796571 8 H 2.112848 2.480836 3.097978 3.405349 3.856659 9 C 2.489447 3.479426 2.796569 1.336715 2.134938 10 H 3.405350 4.290237 3.856657 2.112848 3.097978 11 C 3.414977 4.168066 3.184765 2.769475 2.681263 12 H 3.910813 4.712471 3.887122 2.780799 3.084714 13 H 3.944419 4.757916 3.431996 2.823263 2.482967 14 C 2.769408 3.242601 2.681255 3.415124 3.184828 15 H 2.823295 3.099015 2.483028 3.944547 3.432050 16 H 2.780738 3.035999 3.084707 3.911015 3.887222 6 7 8 9 10 6 H 0.000000 7 C 3.479426 0.000000 8 H 4.290235 1.093974 0.000000 9 C 2.128411 1.467464 2.163127 0.000000 10 H 2.480835 2.163127 2.373033 1.093974 0.000000 11 C 3.242762 3.381430 4.140742 3.079780 3.740883 12 H 3.036199 3.495421 4.086080 2.919954 3.275090 13 H 3.099060 4.042176 4.935364 3.554522 4.285718 14 C 4.168268 3.079782 3.740836 3.381564 4.140928 15 H 4.758072 3.554601 4.285767 4.042321 4.935548 16 H 4.712734 2.920005 3.275084 3.495634 4.086366 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804612 0.000000 14 C 1.328462 2.124389 2.126574 0.000000 15 H 2.126574 3.099873 2.524674 1.080917 0.000000 16 H 2.124389 2.516201 3.099873 1.081828 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123364 2.9174742 1.9974368 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6365194922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762910166816E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003409555 0.000476917 0.001235954 2 1 0.000429254 0.000029352 0.000152911 3 1 0.000264498 0.000075704 0.000107059 4 6 0.003409657 -0.000470762 0.001235691 5 1 0.000264581 -0.000075216 0.000107038 6 1 0.000429202 -0.000028586 0.000152878 7 6 0.001287900 0.000036127 0.000247800 8 1 0.000055963 -0.000019563 -0.000024661 9 6 0.001287701 -0.000033844 0.000247656 10 1 0.000055901 0.000019657 -0.000024675 11 6 -0.004700354 0.000000214 -0.001492942 12 1 -0.000319711 -0.000000481 -0.000087875 13 1 -0.000427089 -0.000001037 -0.000138020 14 6 -0.004700285 -0.000008657 -0.001492929 15 1 -0.000427084 0.000000273 -0.000138018 16 1 -0.000319689 -0.000000099 -0.000087867 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700354 RMS 0.001291498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400519 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70283 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647158 1.505006 0.628371 2 1 0 0.646365 2.583791 0.580387 3 1 0 0.098847 1.114975 1.474932 4 6 0 0.649817 -1.503958 0.628317 5 1 0 0.100772 -1.114926 1.474862 6 1 0 0.650961 -2.582742 0.580313 7 6 0 1.271959 0.734913 -0.267653 8 1 0 1.824462 1.187288 -1.096599 9 6 0 1.273274 -0.732730 -0.267666 10 1 0 1.826622 -1.184098 -1.096597 11 6 0 -1.829299 -0.665692 -0.377484 12 1 0 -1.464501 -1.259368 -1.204993 13 1 0 -2.193183 -1.264262 0.445706 14 6 0 -1.830501 0.662616 -0.377399 15 1 0 -2.195468 1.260421 0.445868 16 1 0 -1.466783 1.257058 -1.204834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079852 0.000000 3 H 1.081404 1.804829 0.000000 4 C 3.008965 4.088031 2.806979 0.000000 5 H 2.806979 3.844252 2.229902 1.081404 0.000000 6 H 4.088032 5.166535 3.844253 1.079852 1.804829 7 C 1.336517 2.128119 2.134770 2.490455 2.798204 8 H 2.112465 2.480003 3.097700 3.405573 3.857941 9 C 2.490455 3.480161 2.798203 1.336517 2.134770 10 H 3.405573 4.289787 3.857940 2.112465 3.097700 11 C 3.443328 4.195898 3.212470 2.803630 2.712594 12 H 3.932187 4.734259 3.906861 2.809127 3.106858 13 H 3.971114 4.784212 3.460271 2.858925 2.518669 14 C 2.803566 3.277671 2.712589 3.443470 3.212529 15 H 2.858959 3.137740 2.518731 3.971237 3.460321 16 H 2.809068 3.068000 3.106852 3.932384 3.906956 6 7 8 9 10 6 H 0.000000 7 C 3.480161 0.000000 8 H 4.289786 1.094099 0.000000 9 C 2.128119 1.467644 2.162731 0.000000 10 H 2.480002 2.162730 2.371386 1.094099 0.000000 11 C 3.277826 3.404637 4.159402 3.105239 3.761865 12 H 3.068194 3.513400 4.100628 2.941317 3.293768 13 H 3.137780 4.063593 4.952804 3.578792 4.306270 14 C 4.196095 3.105242 3.761819 3.404769 4.159585 15 H 4.784363 3.578871 4.306319 4.063736 4.952987 16 H 4.734517 2.941368 3.293762 3.513609 4.100911 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080898 1.804387 0.000000 14 C 1.328309 2.124357 2.126476 0.000000 15 H 2.126476 3.099838 2.524684 1.080898 0.000000 16 H 2.124357 2.516428 3.099838 1.081805 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030505 2.8653448 1.9727378 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3219128722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756148940496E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002867994 0.000299347 0.001020353 2 1 0.000341555 0.000017047 0.000122934 3 1 0.000235919 0.000048444 0.000095269 4 6 0.002867907 -0.000294172 0.001020148 5 1 0.000235962 -0.000048010 0.000095252 6 1 0.000341499 -0.000016437 0.000122909 7 6 0.001233119 0.000025917 0.000223438 8 1 0.000055623 -0.000012864 -0.000018169 9 6 0.001232938 -0.000023730 0.000223319 10 1 0.000055575 0.000012957 -0.000018182 11 6 -0.004076066 -0.000002705 -0.001251296 12 1 -0.000277938 0.000000174 -0.000072215 13 1 -0.000380101 -0.000000300 -0.000120146 14 6 -0.004075981 -0.000004611 -0.001251268 15 1 -0.000380091 -0.000000379 -0.000120141 16 1 -0.000277915 -0.000000678 -0.000072206 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076066 RMS 0.001109593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334656 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96413 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660795 1.506214 0.633279 2 1 0 0.665112 2.585099 0.587240 3 1 0 0.112268 1.117287 1.480090 4 6 0 0.663454 -1.505142 0.633225 5 1 0 0.114195 -1.117214 1.480019 6 1 0 0.669706 -2.584016 0.587165 7 6 0 1.278237 0.734988 -0.266611 8 1 0 1.828034 1.186694 -1.097843 9 6 0 1.279552 -0.732794 -0.266625 10 1 0 1.830192 -1.183498 -1.097841 11 6 0 -1.849070 -0.665645 -0.383425 12 1 0 -1.480148 -1.259482 -1.208965 13 1 0 -2.214984 -1.264263 0.438815 14 6 0 -1.850272 0.662534 -0.383340 15 1 0 -2.217268 1.260383 0.438977 16 1 0 -1.482428 1.257143 -1.208805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079875 0.000000 3 H 1.081311 1.804796 0.000000 4 C 3.011357 4.090500 2.810359 0.000000 5 H 2.810359 3.848077 2.234503 1.081311 0.000000 6 H 4.090500 5.169118 3.848077 1.079875 1.804796 7 C 1.336349 2.127885 2.134620 2.491154 2.799352 8 H 2.112184 2.479401 3.097484 3.405704 3.858835 9 C 2.491153 3.480666 2.799350 1.336349 2.134620 10 H 3.405704 4.289433 3.858835 2.112184 3.097484 11 C 3.471323 4.222634 3.240121 2.837448 2.744221 12 H 3.953046 4.754923 3.926300 2.837083 3.129345 13 H 3.997933 4.809842 3.488859 2.895034 2.555544 14 C 2.837388 3.311411 2.744219 3.471461 3.240176 15 H 2.895070 3.175684 2.555608 3.998052 3.488905 16 H 2.837026 3.098576 3.129340 3.953239 3.926392 6 7 8 9 10 6 H 0.000000 7 C 3.480666 0.000000 8 H 4.289432 1.094194 0.000000 9 C 2.127885 1.467783 2.162450 0.000000 10 H 2.479400 2.162450 2.370193 1.094194 0.000000 11 C 3.311560 3.428625 4.178833 3.131522 3.783588 12 H 3.098765 3.531944 4.115846 2.963334 3.313076 13 H 3.175719 4.086224 4.971368 3.604426 4.327966 14 C 4.222826 3.131525 3.783542 3.428755 4.179014 15 H 4.809988 3.604504 4.328015 4.086365 4.971549 16 H 4.755175 2.963385 3.313070 3.532150 4.116126 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080887 1.804213 0.000000 14 C 1.328179 2.124333 2.126382 0.000000 15 H 2.126382 3.099803 2.524647 1.080887 0.000000 16 H 2.124333 2.516626 3.099803 1.081786 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955374 2.8137981 1.9483248 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0125088913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750354216991E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002399259 0.000168441 0.000834682 2 1 0.000270519 0.000008462 0.000098882 3 1 0.000206503 0.000027778 0.000082050 4 6 0.002399041 -0.000164111 0.000834521 5 1 0.000206515 -0.000027398 0.000082038 6 1 0.000270461 -0.000007980 0.000098861 7 6 0.001166140 0.000018219 0.000199654 8 1 0.000056102 -0.000007757 -0.000012021 9 6 0.001165980 -0.000016152 0.000199561 10 1 0.000056065 0.000007851 -0.000012032 11 6 -0.003522055 -0.000004612 -0.001040870 12 1 -0.000239624 0.000000744 -0.000057837 13 1 -0.000336676 0.000000267 -0.000104416 14 6 -0.003521967 -0.000001707 -0.001040833 15 1 -0.000336662 -0.000000868 -0.000104411 16 1 -0.000239602 -0.000001178 -0.000057828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522055 RMS 0.000950645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279559 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22542 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674113 1.506961 0.637953 2 1 0 0.682469 2.585915 0.593686 3 1 0 0.125861 1.118739 1.485172 4 6 0 0.676770 -1.505864 0.637898 5 1 0 0.127788 -1.118641 1.485101 6 1 0 0.687060 -2.584800 0.593610 7 6 0 1.285131 0.735048 -0.265514 8 1 0 1.832247 1.186312 -1.098838 9 6 0 1.286445 -0.732841 -0.265528 10 1 0 1.834403 -1.183109 -1.098838 11 6 0 -1.869024 -0.665607 -0.389185 12 1 0 -1.495813 -1.259582 -1.212676 13 1 0 -2.237548 -1.264248 0.431867 14 6 0 -1.870225 0.662461 -0.389100 15 1 0 -2.239830 1.260328 0.432029 16 1 0 -1.498091 1.257216 -1.212515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079894 0.000000 3 H 1.081239 1.804762 0.000000 4 C 3.012827 4.092022 2.812457 0.000000 5 H 2.812457 3.850457 2.237380 1.081239 0.000000 6 H 4.092022 5.170717 3.850458 1.079894 1.804762 7 C 1.336206 2.127706 2.134486 2.491575 2.800046 8 H 2.111998 2.479015 3.097326 3.405759 3.859369 9 C 2.491575 3.480974 2.800045 1.336206 2.134486 10 H 3.405759 4.289188 3.859368 2.111998 3.097326 11 C 3.498945 4.248358 3.267518 2.870888 2.775868 12 H 3.973307 4.774485 3.945202 2.864506 3.151816 13 H 4.024903 4.834919 3.517638 2.931565 2.593321 14 C 2.870832 3.343919 2.775869 3.499077 3.267569 15 H 2.931603 3.212965 2.593386 4.025017 3.517679 16 H 2.864451 3.127723 3.151812 3.973495 3.945290 6 7 8 9 10 6 H 0.000000 7 C 3.480974 0.000000 8 H 4.289187 1.094259 0.000000 9 C 2.127706 1.467890 2.162280 0.000000 10 H 2.479015 2.162280 2.369422 1.094259 0.000000 11 C 3.344062 3.453379 4.199122 3.158607 3.806151 12 H 3.127907 3.550960 4.131748 2.985884 3.333038 13 H 3.212996 4.110084 4.991145 3.631429 4.350910 14 C 4.248544 3.158610 3.806107 3.453506 4.199301 15 H 4.835060 3.631506 4.350959 4.110222 4.991324 16 H 4.774731 2.985933 3.333032 3.551162 4.132025 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080882 1.804082 0.000000 14 C 1.328068 2.124315 2.126292 0.000000 15 H 2.126292 3.099769 2.524578 1.080882 0.000000 16 H 2.124314 2.516799 3.099769 1.081772 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896911 2.7629423 1.9241898 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7084819206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745399931996E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001997581 0.000078915 0.000675231 2 1 0.000214044 0.000002839 0.000079336 3 1 0.000177407 0.000013340 0.000068421 4 6 0.001997291 -0.000075311 0.000675107 5 1 0.000177399 -0.000013014 0.000068410 6 1 0.000213989 -0.000002458 0.000079320 7 6 0.001089716 0.000012418 0.000178331 8 1 0.000056949 -0.000004126 -0.000006446 9 6 0.001089571 -0.000010485 0.000178254 10 1 0.000056923 0.000004223 -0.000006454 11 6 -0.003033483 -0.000005928 -0.000859197 12 1 -0.000204766 0.000001294 -0.000044677 13 1 -0.000297247 0.000000765 -0.000090910 14 6 -0.003033397 0.000000488 -0.000859156 15 1 -0.000297233 -0.000001295 -0.000090903 16 1 -0.000204745 -0.000001665 -0.000044668 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033483 RMS 0.000812481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247806 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48672 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687092 1.507322 0.642354 2 1 0 0.698584 2.586326 0.599728 3 1 0 0.139396 1.119455 1.490026 4 6 0 0.689747 -1.506201 0.642298 5 1 0 0.141321 -1.119332 1.489954 6 1 0 0.703170 -2.585183 0.599651 7 6 0 1.292630 0.735096 -0.264351 8 1 0 1.837232 1.186111 -1.099508 9 6 0 1.293943 -0.732876 -0.264365 10 1 0 1.839386 -1.182900 -1.099508 11 6 0 -1.889141 -0.665578 -0.394736 12 1 0 -1.511363 -1.259672 -1.216044 13 1 0 -2.260908 -1.264223 0.424852 14 6 0 -1.890342 0.662396 -0.394650 15 1 0 -2.263189 1.260261 0.425015 16 1 0 -1.513641 1.257277 -1.215883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079907 0.000000 3 H 1.081184 1.804725 0.000000 4 C 3.013524 4.092758 2.813468 0.000000 5 H 2.813468 3.851616 2.238789 1.081184 0.000000 6 H 4.092759 5.171511 3.851617 1.079907 1.804725 7 C 1.336085 2.127575 2.134366 2.491765 2.800357 8 H 2.111891 2.478815 3.097221 3.405754 3.859598 9 C 2.491765 3.481122 2.800357 1.336085 2.134366 10 H 3.405754 4.289044 3.859597 2.111891 3.097221 11 C 3.526192 4.273191 3.294486 2.903920 2.807263 12 H 3.992881 4.792974 3.963340 2.891211 3.173876 13 H 4.052095 4.859620 3.546544 2.968535 2.631756 14 C 2.903867 3.375327 2.807266 3.526320 3.294532 15 H 2.968574 3.249780 2.631823 4.052204 3.546580 16 H 2.891158 3.155433 3.173873 3.993065 3.963423 6 7 8 9 10 6 H 0.000000 7 C 3.481122 0.000000 8 H 4.289044 1.094300 0.000000 9 C 2.127575 1.467972 2.162207 0.000000 10 H 2.478815 2.162207 2.369012 1.094300 0.000000 11 C 3.375465 3.478873 4.220345 3.186464 3.829653 12 H 3.155612 3.570322 4.148316 3.008812 3.353654 13 H 3.249808 4.135204 5.012241 3.659824 4.375236 14 C 4.273372 3.186467 3.829609 3.478998 4.220522 15 H 4.859756 3.659901 4.375285 4.135339 5.012418 16 H 4.793215 3.008861 3.353648 3.570521 4.148589 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803989 0.000000 14 C 1.327974 2.124301 2.126208 0.000000 15 H 2.126208 3.099739 2.524486 1.080884 0.000000 16 H 2.124301 2.516949 3.099739 1.081763 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853504 2.7128829 1.9003094 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4097788653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741173057413E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-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 0.001656190 0.000023785 0.000538696 2 1 0.000169690 -0.000000461 0.000063124 3 1 0.000149630 0.000004283 0.000055239 4 6 0.001655866 -0.000020795 0.000538594 5 1 0.000149608 -0.000004008 0.000055229 6 1 0.000169640 0.000000764 0.000063112 7 6 0.001007267 0.000008014 0.000160405 8 1 0.000057750 -0.000001762 -0.000001620 9 6 0.001007148 -0.000006229 0.000160350 10 1 0.000057733 0.000001860 -0.000001625 11 6 -0.002605108 -0.000006983 -0.000703557 12 1 -0.000173246 0.000001900 -0.000032559 13 1 -0.000261965 0.000001290 -0.000079664 14 6 -0.002605028 0.000002313 -0.000703516 15 1 -0.000261950 -0.000001756 -0.000079657 16 1 -0.000173226 -0.000002214 -0.000032550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605108 RMS 0.000692889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261468 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74801 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699715 1.507392 0.646439 2 1 0 0.713620 2.586437 0.605333 3 1 0 0.152648 1.119615 1.494505 4 6 0 0.702368 -1.506249 0.646382 5 1 0 0.154571 -1.119467 1.494432 6 1 0 0.718203 -2.585266 0.605254 7 6 0 1.300719 0.735135 -0.263101 8 1 0 1.843112 1.186049 -1.099778 9 6 0 1.302031 -0.732900 -0.263116 10 1 0 1.845265 -1.182828 -1.099778 11 6 0 -1.909404 -0.665556 -0.400051 12 1 0 -1.526635 -1.259750 -1.218967 13 1 0 -2.285141 -1.264192 0.417739 14 6 0 -1.910603 0.662337 -0.399965 15 1 0 -2.287421 1.260187 0.417903 16 1 0 -1.528911 1.257327 -1.218804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079917 0.000000 3 H 1.081143 1.804684 0.000000 4 C 3.013642 4.092907 2.813657 0.000000 5 H 2.813657 3.851851 2.239083 1.081143 0.000000 6 H 4.092907 5.171705 3.851852 1.079917 1.804684 7 C 1.335983 2.127483 2.134262 2.491783 2.800380 8 H 2.111845 2.478758 3.097158 3.405707 3.859599 9 C 2.491783 3.481153 2.800379 1.335983 2.134262 10 H 3.405707 4.288983 3.859598 2.111845 3.097158 11 C 3.553075 4.297268 3.320878 2.936518 2.838149 12 H 4.011664 4.810402 3.980489 2.916974 3.195100 13 H 4.079626 4.884169 3.575580 3.006007 2.670656 14 C 2.936468 3.405779 2.838155 3.553199 3.320920 15 H 3.006047 3.286384 2.670724 4.079731 3.575611 16 H 2.916923 3.181659 3.195098 4.011842 3.980567 6 7 8 9 10 6 H 0.000000 7 C 3.481154 0.000000 8 H 4.288983 1.094322 0.000000 9 C 2.127483 1.468036 2.162207 0.000000 10 H 2.478757 2.162207 2.368878 1.094322 0.000000 11 C 3.405913 3.505079 4.242574 3.215058 3.854183 12 H 3.181835 3.589871 4.165493 3.031925 3.374883 13 H 3.286407 4.161639 5.034780 3.689666 4.401106 14 C 4.297443 3.215062 3.854139 3.505201 4.242749 15 H 4.884300 3.689742 4.401154 4.161772 5.034955 16 H 4.810638 3.031973 3.374876 3.590066 4.165764 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080890 1.803928 0.000000 14 C 1.327893 2.124291 2.126131 0.000000 15 H 2.126131 3.099713 2.524380 1.080890 0.000000 16 H 2.124291 2.517078 3.099713 1.081758 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823184 2.6637174 1.8766499 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1161793687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737573380272E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367782 -0.000005080 0.000422301 2 1 0.000135032 -0.000002026 0.000049444 3 1 0.000123916 -0.000000568 0.000043100 4 6 0.001367460 0.000007551 0.000422218 5 1 0.000123888 0.000000796 0.000043091 6 1 0.000134987 0.000002267 0.000049434 7 6 0.000922369 0.000004661 0.000145861 8 1 0.000058206 -0.000000393 0.000002372 9 6 0.000922271 -0.000003027 0.000145824 10 1 0.000058194 0.000000492 0.000002368 11 6 -0.002231411 -0.000008049 -0.000571100 12 1 -0.000144928 0.000002651 -0.000021215 13 1 -0.000230764 0.000001955 -0.000070719 14 6 -0.002231342 0.000004050 -0.000571060 15 1 -0.000230749 -0.000002365 -0.000070712 16 1 -0.000144910 -0.000002915 -0.000021207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231411 RMS 0.000589735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394001 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00931 # 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 0.711966 1.507275 0.650157 2 1 0 0.727733 2.586353 0.610438 3 1 0 0.165404 1.119414 1.498473 4 6 0 0.714616 -1.506109 0.650099 5 1 0 0.167323 -1.119243 1.498399 6 1 0 0.732311 -2.585157 0.610358 7 6 0 1.309383 0.735167 -0.261742 8 1 0 1.850006 1.186078 -1.099577 9 6 0 1.310694 -0.732917 -0.261757 10 1 0 1.852158 -1.182845 -1.099577 11 6 0 -1.929792 -0.665539 -0.405100 12 1 0 -1.541419 -1.259817 -1.221313 13 1 0 -2.310370 -1.264159 0.410475 14 6 0 -1.930991 0.662284 -0.405014 15 1 0 -2.312649 1.260109 0.410639 16 1 0 -1.543694 1.257368 -1.221150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079925 0.000000 3 H 1.081113 1.804642 0.000000 4 C 3.013385 4.092676 2.813315 0.000000 5 H 2.813315 3.851490 2.238657 1.081113 0.000000 6 H 4.092676 5.171513 3.851490 1.079925 1.804642 7 C 1.335896 2.127418 2.134172 2.491690 2.800220 8 H 2.111841 2.478794 3.097127 3.405636 3.859456 9 C 2.491690 3.481109 2.800219 1.335896 2.134172 10 H 3.405636 4.288979 3.859456 2.111841 3.097126 11 C 3.579606 4.320714 3.346565 2.968653 2.868284 12 H 4.029509 4.826737 3.996401 2.941520 3.215027 13 H 4.107653 4.908819 3.604804 3.044093 2.709898 14 C 2.968606 3.435404 2.868293 3.579725 3.346602 15 H 3.044135 3.323066 2.709967 4.107753 3.604830 16 H 2.941470 3.206290 3.215027 4.029683 3.996474 6 7 8 9 10 6 H 0.000000 7 C 3.481109 0.000000 8 H 4.288979 1.094332 0.000000 9 C 2.127418 1.468084 2.162254 0.000000 10 H 2.478793 2.162254 2.368925 1.094332 0.000000 11 C 3.435533 3.531967 4.265872 3.244355 3.879827 12 H 3.206462 3.609406 4.183180 3.054984 3.396633 13 H 3.323086 4.189486 5.058918 3.721051 4.428715 14 C 4.320884 3.244359 3.879783 3.532086 4.266045 15 H 4.908945 3.721126 4.428762 4.189616 5.059091 16 H 4.826968 3.055030 3.396625 3.609598 4.183447 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327824 2.124284 2.126060 0.000000 15 H 2.126060 3.099692 2.524269 1.080901 0.000000 16 H 2.124284 2.517186 3.099692 1.081759 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803957 2.6155349 1.8531772 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8274314311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734512526506E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001125108 -0.000016047 0.000323783 2 1 0.000107896 -0.000002417 0.000037851 3 1 0.000100724 -0.000002508 0.000032307 4 6 0.001124815 0.000018081 0.000323714 5 1 0.000100694 0.000002693 0.000032298 6 1 0.000107857 0.000002610 0.000037843 7 6 0.000838262 0.000002115 0.000133964 8 1 0.000058151 0.000000273 0.000005550 9 6 0.000838179 -0.000000631 0.000133939 10 1 0.000058145 -0.000000174 0.000005550 11 6 -0.001906886 -0.000009402 -0.000458980 12 1 -0.000119691 0.000003678 -0.000010269 13 1 -0.000203382 0.000002904 -0.000064175 14 6 -0.001906832 0.000005985 -0.000458944 15 1 -0.000203366 -0.000003264 -0.000064169 16 1 -0.000119673 -0.000003897 -0.000010262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906886 RMS 0.000501067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002829151 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27060 # 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 0.723822 1.507063 0.653457 2 1 0 0.741048 2.586171 0.614972 3 1 0 0.177461 1.119035 1.501800 4 6 0 0.726468 -1.505877 0.653399 5 1 0 0.179376 -1.118842 1.501724 6 1 0 0.745621 -2.584951 0.614891 7 6 0 1.318613 0.735193 -0.260249 8 1 0 1.858027 1.186156 -1.098839 9 6 0 1.319923 -0.732927 -0.260264 10 1 0 1.860178 -1.182909 -1.098839 11 6 0 -1.950284 -0.665528 -0.409850 12 1 0 -1.555450 -1.259873 -1.222917 13 1 0 -2.336773 -1.264127 0.402976 14 6 0 -1.951483 0.662236 -0.409764 15 1 0 -2.339051 1.260030 0.403141 16 1 0 -1.557723 1.257399 -1.222754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079931 0.000000 3 H 1.081093 1.804600 0.000000 4 C 3.012941 4.092254 2.812713 0.000000 5 H 2.812713 3.850834 2.237878 1.081093 0.000000 6 H 4.092254 5.171124 3.850834 1.079931 1.804600 7 C 1.335821 2.127372 2.134099 2.491542 2.799975 8 H 2.111858 2.478878 3.097116 3.405554 3.859250 9 C 2.491542 3.481027 2.799974 1.335821 2.134099 10 H 3.405554 4.289005 3.859250 2.111858 3.097116 11 C 3.605776 4.343624 3.371405 3.000282 2.897424 12 H 4.046208 4.841879 4.010769 2.964495 3.233138 13 H 4.136361 4.933834 3.634315 3.082954 2.749430 14 C 3.000238 3.464293 2.897437 3.605890 3.371436 15 H 3.082998 3.360138 2.749502 4.136457 3.634335 16 H 2.964447 3.229120 3.233140 4.046377 4.010837 6 7 8 9 10 6 H 0.000000 7 C 3.481027 0.000000 8 H 4.289005 1.094334 0.000000 9 C 2.127372 1.468121 2.162324 0.000000 10 H 2.478877 2.162323 2.369065 1.094334 0.000000 11 C 3.464417 3.559507 4.290299 3.274321 3.906663 12 H 3.229288 3.628672 4.201223 3.077685 3.418748 13 H 3.360155 4.218886 5.084848 3.754130 4.458301 14 C 4.343789 3.274325 3.906620 3.559624 4.290471 15 H 4.933955 3.754204 4.458347 4.219013 5.085019 16 H 4.842105 3.077730 3.418739 3.628861 4.201488 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080917 1.803888 0.000000 14 C 1.327764 2.124279 2.125998 0.000000 15 H 2.125998 3.099679 2.524158 1.080917 0.000000 16 H 2.124279 2.517273 3.099679 1.081767 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794174 2.5684198 1.8298700 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5434349747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731912629828E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000921432 -0.000016678 0.000241168 2 1 0.000086491 -0.000002142 0.000028132 3 1 0.000080266 -0.000002733 0.000022910 4 6 0.000921173 0.000018347 0.000241108 5 1 0.000080237 0.000002882 0.000022900 6 1 0.000086458 0.000002297 0.000028127 7 6 0.000757556 0.000000239 0.000123724 8 1 0.000057534 0.000000499 0.000008028 9 6 0.000757493 0.000001100 0.000123714 10 1 0.000057533 -0.000000401 0.000008031 11 6 -0.001626254 -0.000011385 -0.000364481 12 1 -0.000097482 0.000005178 0.000000803 13 1 -0.000179388 0.000004350 -0.000060265 14 6 -0.001626214 0.000008470 -0.000364450 15 1 -0.000179371 -0.000004666 -0.000060259 16 1 -0.000097464 -0.000005358 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626254 RMS 0.000425145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003979364 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53189 # 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 0.735247 1.506830 0.656285 2 1 0 0.753646 2.585961 0.618868 3 1 0 0.188618 1.118620 1.504354 4 6 0 0.737890 -1.505622 0.656225 5 1 0 0.190529 -1.118406 1.504277 6 1 0 0.758215 -2.584719 0.618787 7 6 0 1.328402 0.735216 -0.258607 8 1 0 1.867283 1.186247 -1.097503 9 6 0 1.329711 -0.732933 -0.258622 10 1 0 1.869435 -1.182985 -1.097503 11 6 0 -1.970847 -0.665520 -0.414260 12 1 0 -1.568387 -1.259917 -1.223562 13 1 0 -2.364588 -1.264099 0.395121 14 6 0 -1.972044 0.662191 -0.414172 15 1 0 -2.366864 1.259952 0.395287 16 1 0 -1.570658 1.257419 -1.223398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079937 0.000000 3 H 1.081079 1.804559 0.000000 4 C 3.012453 4.091785 2.812058 0.000000 5 H 2.812058 3.850115 2.237026 1.081079 0.000000 6 H 4.091785 5.170682 3.850115 1.079937 1.804559 7 C 1.335757 2.127338 2.134043 2.491381 2.799720 8 H 2.111883 2.478975 3.097120 3.405474 3.859040 9 C 2.491381 3.480934 2.799719 1.335757 2.134043 10 H 3.405474 4.289040 3.859040 2.111883 3.097120 11 C 3.631544 4.366045 3.395221 3.031330 2.925309 12 H 4.061458 4.855633 4.023187 2.985446 3.248834 13 H 4.165960 4.959477 3.664233 3.122799 2.789279 14 C 3.031290 3.492485 2.925326 3.631653 3.395246 15 H 3.122845 3.397922 2.789353 4.166051 3.664246 16 H 2.985400 3.249825 3.248838 4.061622 4.023249 6 7 8 9 10 6 H 0.000000 7 C 3.480934 0.000000 8 H 4.289040 1.094334 0.000000 9 C 2.127337 1.468150 2.162396 0.000000 10 H 2.478975 2.162396 2.369233 1.094334 0.000000 11 C 3.492604 3.587664 4.315913 3.304913 3.934762 12 H 3.249989 3.647339 4.219412 3.099645 3.440992 13 H 3.397935 4.250035 5.112812 3.789111 4.490150 14 C 4.366205 3.304917 3.934718 3.587779 4.316083 15 H 4.959593 3.789184 4.490195 4.250159 5.112982 16 H 4.855854 3.099688 3.440982 3.647525 4.219675 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803909 0.000000 14 C 1.327712 2.124277 2.125944 0.000000 15 H 2.125944 3.099674 2.524052 1.080937 0.000000 16 H 2.124277 2.517337 3.099674 1.081782 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792865 2.5224616 1.8067315 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2644250677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729704965240E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750834 -0.000012861 0.000172533 2 1 0.000069427 -0.000001612 0.000020157 3 1 0.000062584 -0.000002168 0.000014775 4 6 0.000750609 0.000014224 0.000172478 5 1 0.000062556 0.000002285 0.000014764 6 1 0.000069401 0.000001737 0.000020153 7 6 0.000682088 -0.000000992 0.000114348 8 1 0.000056375 0.000000483 0.000009991 9 6 0.000682045 0.000002196 0.000114351 10 1 0.000056378 -0.000000387 0.000009996 11 6 -0.001384615 -0.000014491 -0.000285094 12 1 -0.000078393 0.000007461 0.000012761 13 1 -0.000158174 0.000006617 -0.000059460 14 6 -0.001384588 0.000012010 -0.000285065 15 1 -0.000158156 -0.000006895 -0.000059455 16 1 -0.000078372 -0.000007608 0.000012767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384615 RMS 0.000360439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006564478 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79317 # 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 0.746188 1.506617 0.658584 2 1 0 0.765564 2.585769 0.622075 3 1 0 0.198672 1.118251 1.506000 4 6 0 0.748827 -1.505389 0.658524 5 1 0 0.200578 -1.118018 1.505921 6 1 0 0.770128 -2.584505 0.621993 7 6 0 1.338749 0.735237 -0.256809 8 1 0 1.877882 1.186332 -1.095509 9 6 0 1.340057 -0.732935 -0.256824 10 1 0 1.880035 -1.183052 -1.095507 11 6 0 -1.991429 -0.665516 -0.418278 12 1 0 -1.579799 -1.259947 -1.222965 13 1 0 -2.394111 -1.264076 0.386741 14 6 0 -1.992626 0.662150 -0.418191 15 1 0 -2.396386 1.259877 0.386908 16 1 0 -1.582069 1.257428 -1.222800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079944 0.000000 3 H 1.081071 1.804522 0.000000 4 C 3.012007 4.091355 2.811472 0.000000 5 H 2.811472 3.849471 2.236269 1.081071 0.000000 6 H 4.091355 5.170276 3.849471 1.079944 1.804522 7 C 1.335702 2.127310 2.134003 2.491234 2.799500 8 H 2.111908 2.479066 3.097132 3.405402 3.858861 9 C 2.491234 3.480848 2.799500 1.335702 2.134003 10 H 3.405402 4.289073 3.858861 2.111908 3.097132 11 C 3.656821 4.387961 3.417780 3.061681 2.951643 12 H 4.074840 4.867693 4.033118 3.003788 3.261396 13 H 4.196679 4.986005 3.694692 3.163884 2.829542 14 C 3.061644 3.519954 2.951665 3.656926 3.417798 15 H 3.163931 3.436746 2.829621 4.196765 3.694699 16 H 3.003744 3.267940 3.261404 4.074999 4.033174 6 7 8 9 10 6 H 0.000000 7 C 3.480848 0.000000 8 H 4.289073 1.094335 0.000000 9 C 2.127310 1.468172 2.162460 0.000000 10 H 2.479066 2.162460 2.369385 1.094335 0.000000 11 C 3.520069 3.616388 4.342759 3.336078 3.964179 12 H 3.268101 3.664988 4.237462 3.120374 3.463034 13 H 3.436756 4.283183 5.143102 3.826265 4.524594 14 C 4.388116 3.336082 3.964134 3.616501 4.342928 15 H 4.986116 3.826336 4.524636 4.283305 5.143270 16 H 4.867910 3.120416 3.463021 3.665171 4.237724 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803961 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.125901 3.099681 2.523955 1.080964 0.000000 16 H 2.124276 2.517377 3.099681 1.081808 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799904 2.4777669 1.7837970 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9911162718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000340 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727828677032E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608324 -0.000008425 0.000115859 2 1 0.000055685 -0.000001098 0.000013766 3 1 0.000047612 -0.000001389 0.000007653 4 6 0.000608131 0.000009533 0.000115808 5 1 0.000047585 0.000001479 0.000007639 6 1 0.000055664 0.000001199 0.000013764 7 6 0.000612951 -0.000001528 0.000105492 8 1 0.000054714 0.000000339 0.000011677 9 6 0.000612927 0.000002607 0.000105507 10 1 0.000054721 -0.000000245 0.000011685 11 6 -0.001177541 -0.000019482 -0.000218551 12 1 -0.000062745 0.000011022 0.000026709 13 1 -0.000138900 0.000010214 -0.000062601 14 6 -0.001177534 0.000017373 -0.000218526 15 1 -0.000138876 -0.000010455 -0.000062596 16 1 -0.000062720 -0.000011142 0.000026715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177541 RMS 0.000305628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011457467 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05443 # 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 0.756570 1.506442 0.660296 2 1 0 0.776788 2.585613 0.624555 3 1 0 0.207410 1.117961 1.506592 4 6 0 0.759206 -1.505196 0.660234 5 1 0 0.209310 -1.117711 1.506509 6 1 0 0.781349 -2.584328 0.624473 7 6 0 1.349646 0.735255 -0.254857 8 1 0 1.889923 1.186403 -1.092797 9 6 0 1.350955 -0.732934 -0.254872 10 1 0 1.892078 -1.183102 -1.092793 11 6 0 -2.011957 -0.665515 -0.421845 12 1 0 -1.589148 -1.259962 -1.220760 13 1 0 -2.425702 -1.264063 0.377603 14 6 0 -2.013153 0.662113 -0.421757 15 1 0 -2.427975 1.259807 0.377771 16 1 0 -1.591417 1.257425 -1.220594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079951 0.000000 3 H 1.081069 1.804489 0.000000 4 C 3.011639 4.091002 2.811005 0.000000 5 H 2.811005 3.848958 2.235672 1.081069 0.000000 6 H 4.091002 5.169943 3.848958 1.079951 1.804490 7 C 1.335655 2.127289 2.133980 2.491110 2.799332 8 H 2.111930 2.479144 3.097152 3.405340 3.858729 9 C 2.491110 3.480777 2.799332 1.335655 2.133980 10 H 3.405340 4.289098 3.858729 2.111930 3.097152 11 C 3.681463 4.409295 3.438785 3.091165 2.976080 12 H 4.085799 4.877631 4.039874 3.018782 3.269967 13 H 4.228767 5.013674 3.725846 3.206503 2.870389 14 C 3.091132 3.546603 2.976109 3.681563 3.438796 15 H 3.206552 3.476948 2.870473 4.228848 3.725844 16 H 3.018741 3.282842 3.269980 4.085954 4.039923 6 7 8 9 10 6 H 0.000000 7 C 3.480777 0.000000 8 H 4.289098 1.094338 0.000000 9 C 2.127289 1.468189 2.162512 0.000000 10 H 2.479144 2.162512 2.369506 1.094338 0.000000 11 C 3.546714 3.645602 4.370863 3.367729 3.994941 12 H 3.283000 3.681082 4.254998 3.139252 3.484425 13 H 3.476956 4.318626 5.176048 3.865910 4.561999 14 C 4.409446 3.367732 3.994893 3.645713 4.371033 15 H 5.013781 3.865979 4.562039 4.318746 5.176217 16 H 4.877843 3.139293 3.484408 3.681263 4.255260 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081000 1.804052 0.000000 14 C 1.327629 2.124278 2.125871 0.000000 15 H 2.125870 3.099704 2.523871 1.081000 0.000000 16 H 2.124277 2.517388 3.099704 1.081849 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815983 2.4344777 1.7611395 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7248030479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726229573297E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489832 -0.000005346 0.000069037 2 1 0.000044537 -0.000000739 0.000008737 3 1 0.000035239 -0.000000647 0.000001225 4 6 0.000489660 0.000006242 0.000068985 5 1 0.000035213 0.000000713 0.000001207 6 1 0.000044522 0.000000820 0.000008736 7 6 0.000550620 -0.000001237 0.000097288 8 1 0.000052586 0.000000099 0.000013359 9 6 0.000550618 0.000002203 0.000097317 10 1 0.000052597 -0.000000008 0.000013372 11 6 -0.001001127 -0.000027517 -0.000162856 12 1 -0.000051251 0.000016626 0.000044265 13 1 -0.000120361 0.000015927 -0.000071057 14 6 -0.001001140 0.000025724 -0.000162833 15 1 -0.000120329 -0.000016133 -0.000071053 16 1 -0.000051217 -0.000016728 0.000044270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001140 RMS 0.000259623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020490213 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31566 # 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 0.766298 1.506307 0.661357 2 1 0 0.787265 2.585493 0.626277 3 1 0 0.214611 1.117747 1.505977 4 6 0 0.768930 -1.505043 0.661294 5 1 0 0.216503 -1.117483 1.505890 6 1 0 0.791822 -2.584189 0.626194 7 6 0 1.361073 0.735271 -0.252764 8 1 0 1.903480 1.186458 -1.089313 9 6 0 1.362382 -0.732930 -0.252778 10 1 0 1.905639 -1.183134 -1.089305 11 6 0 -2.032316 -0.665517 -0.424888 12 1 0 -1.595794 -1.259957 -1.216482 13 1 0 -2.459749 -1.264059 0.367400 14 6 0 -2.033512 0.662078 -0.424799 15 1 0 -2.462021 1.259743 0.367568 16 1 0 -1.598061 1.257408 -1.216315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079960 0.000000 3 H 1.081074 1.804462 0.000000 4 C 3.011351 4.090727 2.810656 0.000000 5 H 2.810656 3.848574 2.235232 1.081074 0.000000 6 H 4.090727 5.169684 3.848575 1.079960 1.804462 7 C 1.335616 2.127273 2.133972 2.491012 2.799215 8 H 2.111949 2.479210 3.097181 3.405291 3.858642 9 C 2.491012 3.480722 2.799215 1.335616 2.133971 10 H 3.405291 4.289117 3.858642 2.111949 3.097181 11 C 3.705265 4.429904 3.457883 3.119548 2.998227 12 H 4.093651 4.884897 4.042626 3.029527 3.273535 13 H 4.262478 5.042734 3.757866 3.250972 2.912038 14 C 3.119518 3.572263 2.998264 3.705360 3.457884 15 H 3.251023 3.518863 2.912129 4.262554 3.757855 16 H 3.029488 3.293741 3.273554 4.093800 4.042667 6 7 8 9 10 6 H 0.000000 7 C 3.480723 0.000000 8 H 4.289117 1.094344 0.000000 9 C 2.127273 1.468202 2.162551 0.000000 10 H 2.479210 2.162551 2.369593 1.094344 0.000000 11 C 3.572371 3.675177 4.400201 3.399727 4.027018 12 H 3.293897 3.694963 4.271538 3.155518 3.504584 13 H 3.518868 4.356673 5.211987 3.908376 4.602733 14 C 4.430051 3.399729 4.026966 3.675287 4.400373 15 H 5.042837 3.908444 4.602768 4.356792 5.212157 16 H 4.885106 3.155556 3.504562 3.695142 4.271802 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 H 1.081050 1.804194 0.000000 14 C 1.327596 2.124283 2.125855 0.000000 15 H 2.125855 3.099751 2.523803 1.081050 0.000000 16 H 2.124283 2.517367 3.099751 1.081911 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842426 2.3927916 1.7388726 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4674315517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724858943750E-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=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392062 -0.000004342 0.000029998 2 1 0.000035481 -0.000000570 0.000004813 3 1 0.000025342 0.000000023 -0.000004847 4 6 0.000391907 0.000005066 0.000029944 5 1 0.000025318 0.000000024 -0.000004870 6 1 0.000035469 0.000000635 0.000004814 7 6 0.000495164 0.000000027 0.000090169 8 1 0.000050009 -0.000000258 0.000015328 9 6 0.000495181 0.000000836 0.000090213 10 1 0.000050021 0.000000345 0.000015347 11 6 -0.000851978 -0.000040288 -0.000116280 12 1 -0.000045197 0.000025396 0.000067647 13 1 -0.000100829 0.000024897 -0.000086834 14 6 -0.000852021 0.000038763 -0.000116262 15 1 -0.000100781 -0.000025063 -0.000086831 16 1 -0.000045149 -0.000025492 0.000067651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852021 RMS 0.000221657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036672950 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57687 # 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 0.775257 1.506204 0.661702 2 1 0 0.796911 2.585404 0.627209 3 1 0 0.220060 1.117595 1.504013 4 6 0 0.777886 -1.504923 0.661638 5 1 0 0.221943 -1.117320 1.503921 6 1 0 0.801465 -2.584083 0.627127 7 6 0 1.372978 0.735286 -0.250548 8 1 0 1.918579 1.186501 -1.085013 9 6 0 1.374288 -0.732924 -0.250560 10 1 0 1.920743 -1.183150 -1.085001 11 6 0 -2.052347 -0.665521 -0.427325 12 1 0 -1.599030 -1.259931 -1.209571 13 1 0 -2.496612 -1.264067 0.355741 14 6 0 -2.053541 0.662046 -0.427236 15 1 0 -2.498883 1.259686 0.355910 16 1 0 -1.601296 1.257375 -1.209403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079969 0.000000 3 H 1.081086 1.804441 0.000000 4 C 3.011129 4.090517 2.810403 0.000000 5 H 2.810403 3.848295 2.234916 1.081087 0.000000 6 H 4.090517 5.169489 3.848295 1.079969 1.804441 7 C 1.335584 2.127263 2.133978 2.490935 2.799141 8 H 2.111968 2.479270 3.097220 3.405251 3.858593 9 C 2.490935 3.480682 2.799141 1.335584 2.133978 10 H 3.405251 4.289134 3.858593 2.111968 3.097220 11 C 3.727964 4.449587 3.474680 3.146530 3.017652 12 H 4.097610 4.888854 4.040452 3.034991 3.270981 13 H 4.298039 5.073402 3.790929 3.297562 2.954723 14 C 3.146505 3.596698 3.017700 3.728053 3.474671 15 H 3.297616 3.562778 2.954823 4.298109 3.790907 16 H 3.034955 3.299727 3.271009 4.097755 4.040483 6 7 8 9 10 6 H 0.000000 7 C 3.480682 0.000000 8 H 4.289134 1.094353 0.000000 9 C 2.127263 1.468211 2.162581 0.000000 10 H 2.479270 2.162581 2.369652 1.094353 0.000000 11 C 3.596803 3.704910 4.430664 3.431853 4.060286 12 H 3.299881 3.705867 4.286503 3.168289 3.522814 13 H 3.562781 4.397581 5.251187 3.953932 4.647076 14 C 4.449730 3.431853 4.060229 3.705019 4.430840 15 H 5.073501 3.953997 4.647105 4.397698 5.251359 16 H 4.889060 3.168325 3.522785 3.706045 4.286770 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081120 1.804404 0.000000 14 C 1.327567 2.124294 2.125859 0.000000 15 H 2.125858 3.099829 2.523754 1.081120 0.000000 16 H 2.124293 2.517307 3.099829 1.082002 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880909 2.3529772 1.7171546 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2216319453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723672470881E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312372 -0.000005504 -0.000003095 2 1 0.000028152 -0.000000585 0.000001748 3 1 0.000017803 0.000000684 -0.000010871 4 6 0.000312225 0.000006090 -0.000003155 5 1 0.000017782 -0.000000652 -0.000010902 6 1 0.000028143 0.000000638 0.000001751 7 6 0.000446412 0.000002437 0.000084651 8 1 0.000046979 -0.000000774 0.000017839 9 6 0.000446453 -0.000001667 0.000084712 10 1 0.000046992 0.000000858 0.000017867 11 6 -0.000727192 -0.000059951 -0.000077385 12 1 -0.000046584 0.000038770 0.000099502 13 1 -0.000077910 0.000038582 -0.000112399 14 6 -0.000727275 0.000058649 -0.000077367 15 1 -0.000077839 -0.000038702 -0.000112399 16 1 -0.000046513 -0.000038873 0.000099504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727275 RMS 0.000191480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064420457 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83803 # 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 0.783326 1.506126 0.661281 2 1 0 0.805626 2.585339 0.627330 3 1 0 0.223588 1.117486 1.500592 4 6 0 0.785950 -1.504830 0.661215 5 1 0 0.225459 -1.117203 1.500493 6 1 0 0.810179 -2.584002 0.627249 7 6 0 1.385260 0.735300 -0.248236 8 1 0 1.935151 1.186534 -1.079885 9 6 0 1.386571 -0.732917 -0.248247 10 1 0 1.937324 -1.183155 -1.079866 11 6 0 -2.071836 -0.665526 -0.429083 12 1 0 -1.598193 -1.259879 -1.199414 13 1 0 -2.536509 -1.264087 0.342171 14 6 0 -2.073030 0.662016 -0.428994 15 1 0 -2.538779 1.259637 0.342341 16 1 0 -1.600457 1.257323 -1.199245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079978 0.000000 3 H 1.081107 1.804425 0.000000 4 C 3.010957 4.090357 2.810222 0.000000 5 H 2.810222 3.848094 2.234690 1.081107 0.000000 6 H 4.090357 5.169344 3.848094 1.079978 1.804425 7 C 1.335559 2.127260 2.133998 2.490875 2.799100 8 H 2.111989 2.479328 3.097270 3.405222 3.858575 9 C 2.490875 3.480655 2.799100 1.335559 2.133998 10 H 3.405222 4.289150 3.858576 2.111990 3.097270 11 C 3.749255 4.468101 3.488803 3.171770 3.033948 12 H 4.096901 4.888869 4.032466 3.034152 3.261221 13 H 4.335575 5.105807 3.825175 3.346413 2.998625 14 C 3.171748 3.619621 3.034009 3.749340 3.488781 15 H 3.346469 3.608843 2.998737 4.335641 3.825140 16 H 3.034120 3.299885 3.261260 4.097041 4.032485 6 7 8 9 10 6 H 0.000000 7 C 3.480655 0.000000 8 H 4.289150 1.094364 0.000000 9 C 2.127260 1.468218 2.162604 0.000000 10 H 2.479328 2.162604 2.369690 1.094364 0.000000 11 C 3.619723 3.734506 4.462019 3.463788 4.094487 12 H 3.300038 3.713014 4.299272 3.176668 3.538369 13 H 3.608845 4.441441 5.293725 4.002661 4.695095 14 C 4.468241 3.463786 4.094422 3.734615 4.462201 15 H 5.105903 4.002723 4.695116 4.441558 5.293902 16 H 4.889072 3.176702 3.538331 3.713192 4.299545 11 12 13 14 15 11 C 0.000000 12 H 1.082129 0.000000 13 H 1.081216 1.804699 0.000000 14 C 1.327543 2.124312 2.125884 0.000000 15 H 2.125884 3.099946 2.523725 1.081216 0.000000 16 H 2.124311 2.517203 3.099946 1.082129 1.804700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933087 2.3153669 1.6961850 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9906002042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629480341E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248568 -0.000008622 -0.000031635 2 1 0.000022272 -0.000000752 -0.000000661 3 1 0.000012467 0.000001396 -0.000017015 4 6 0.000248423 0.000009102 -0.000031703 5 1 0.000012448 -0.000001376 -0.000017060 6 1 0.000022267 0.000000796 -0.000000656 7 6 0.000404110 0.000006015 0.000081073 8 1 0.000043523 -0.000001474 0.000021026 9 6 0.000404174 -0.000005330 0.000081153 10 1 0.000043535 0.000001555 0.000021067 11 6 -0.000624253 -0.000088578 -0.000045021 12 1 -0.000057939 0.000058136 0.000142026 13 1 -0.000048736 0.000058385 -0.000149807 14 6 -0.000624394 0.000087460 -0.000045004 15 1 -0.000048631 -0.000058447 -0.000149808 16 1 -0.000057834 -0.000058266 0.000142025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624394 RMS 0.000169650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106107577 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09916 # 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 0.790407 1.506066 0.660074 2 1 0 0.813328 2.585293 0.626641 3 1 0 0.225126 1.117407 1.495690 4 6 0 0.793026 -1.504757 0.660007 5 1 0 0.226982 -1.117121 1.495581 6 1 0 0.817881 -2.583941 0.626562 7 6 0 1.397767 0.735314 -0.245862 8 1 0 1.953003 1.186560 -1.073963 9 6 0 1.399081 -0.732909 -0.245871 10 1 0 1.955189 -1.183151 -1.073934 11 6 0 -2.090547 -0.665533 -0.430112 12 1 0 -1.592858 -1.259798 -1.185440 13 1 0 -2.579370 -1.264121 0.326221 14 6 0 -2.091740 0.661989 -0.430022 15 1 0 -2.581639 1.259595 0.326391 16 1 0 -1.595121 1.257250 -1.185270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079988 0.000000 3 H 1.081135 1.804416 0.000000 4 C 3.010825 4.090237 2.810094 0.000000 5 H 2.810094 3.847951 2.234529 1.081135 0.000000 6 H 4.090237 5.169236 3.847951 1.079988 1.804416 7 C 1.335539 2.127264 2.134031 2.490829 2.799085 8 H 2.112014 2.479389 3.097332 3.405201 3.858582 9 C 2.490829 3.480639 2.799085 1.335539 2.134031 10 H 3.405201 4.289169 3.858582 2.112014 3.097332 11 C 3.768851 4.485207 3.499990 3.194941 3.046829 12 H 4.090950 4.884475 4.018038 3.026239 3.243462 13 H 4.375018 5.139907 3.860639 3.397407 3.043784 14 C 3.194925 3.640750 3.046907 3.768930 3.499950 15 H 3.397467 3.656970 3.043913 4.375078 3.860587 16 H 3.026210 3.293532 3.243518 4.091086 4.018042 6 7 8 9 10 6 H 0.000000 7 C 3.480639 0.000000 8 H 4.289169 1.094378 0.000000 9 C 2.127264 1.468224 2.162621 0.000000 10 H 2.479389 2.162622 2.369713 1.094378 0.000000 11 C 3.640852 3.763596 4.493895 3.495137 4.129215 12 H 3.293686 3.715793 4.309319 3.179952 3.550626 13 H 3.656972 4.488055 5.339360 4.054324 4.746495 14 C 4.485346 3.495133 4.129139 3.763706 4.494085 15 H 5.140001 4.054382 4.746505 4.488172 5.339544 16 H 4.884677 3.179982 3.550574 3.715973 4.309601 11 12 13 14 15 11 C 0.000000 12 H 1.082296 0.000000 13 H 1.081339 1.805088 0.000000 14 C 1.327522 2.124336 2.125932 0.000000 15 H 2.125932 3.100107 2.523717 1.081339 0.000000 16 H 2.124336 2.517049 3.100107 1.082296 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000145 2.2802988 1.6761782 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7776319394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721692908153E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 0.000198713 -0.000013209 -0.000056363 2 1 0.000017633 -0.000001027 -0.000002561 3 1 0.000009071 0.000002165 -0.000023181 4 6 0.000198564 0.000013613 -0.000056445 5 1 0.000009059 -0.000002156 -0.000023245 6 1 0.000017628 0.000001064 -0.000002553 7 6 0.000367948 0.000010538 0.000079395 8 1 0.000039756 -0.000002323 0.000024772 9 6 0.000368040 -0.000009934 0.000079502 10 1 0.000039765 0.000002403 0.000024833 11 6 -0.000540872 -0.000126844 -0.000018345 12 1 -0.000081403 0.000083945 0.000195121 13 1 -0.000010859 0.000084757 -0.000198859 14 6 -0.000541083 0.000125875 -0.000018324 15 1 -0.000010708 -0.000084743 -0.000198864 16 1 -0.000081252 -0.000084123 0.000195117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541083 RMS 0.000157500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169592037 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36026 # 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 0.796467 1.506021 0.658119 2 1 0 0.819993 2.585261 0.625192 3 1 0 0.224769 1.117353 1.489400 4 6 0 0.799082 -1.504701 0.658050 5 1 0 0.226607 -1.117065 1.489278 6 1 0 0.824546 -2.583897 0.625115 7 6 0 1.410313 0.735328 -0.243464 8 1 0 1.971816 1.186582 -1.067344 9 6 0 1.411630 -0.732901 -0.243469 10 1 0 1.974018 -1.183141 -1.067301 11 6 0 -2.108275 -0.665539 -0.430417 12 1 0 -1.583062 -1.259687 -1.167263 13 1 0 -2.624738 -1.264166 0.307498 14 6 0 -2.109468 0.661964 -0.430327 15 1 0 -2.627006 1.259562 0.307669 16 1 0 -1.585324 1.257155 -1.167093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079999 0.000000 3 H 1.081170 1.804412 0.000000 4 C 3.010724 4.090148 2.810008 0.000000 5 H 2.810008 3.847853 2.234419 1.081170 0.000000 6 H 4.090148 5.169161 3.847853 1.079999 1.804412 7 C 1.335525 2.127274 2.134074 2.490795 2.799091 8 H 2.112039 2.479451 3.097403 3.405187 3.858608 9 C 2.490795 3.480633 2.799091 1.335525 2.134074 10 H 3.405186 4.289191 3.858609 2.112040 3.097403 11 C 3.786570 4.500752 3.508204 3.215847 3.056268 12 H 4.079623 4.875571 3.997052 3.011047 3.217522 13 H 4.416052 5.175442 3.897206 3.450113 3.090050 14 C 3.215837 3.659909 3.056369 3.786643 3.508144 15 H 3.450177 3.706764 3.090199 4.416106 3.897135 16 H 3.011024 3.280504 3.217598 4.079753 3.997039 6 7 8 9 10 6 H 0.000000 7 C 3.480633 0.000000 8 H 4.289191 1.094393 0.000000 9 C 2.127274 1.468229 2.162636 0.000000 10 H 2.479451 2.162636 2.369724 1.094393 0.000000 11 C 3.660011 3.791812 4.525834 3.525510 4.163970 12 H 3.280659 3.713998 4.316407 3.177905 3.559308 13 H 3.706768 4.536868 5.387454 4.108293 4.800541 14 C 4.500890 3.525501 4.163879 3.791925 4.526037 15 H 5.175535 4.108346 4.800536 4.536986 5.387649 16 H 4.875773 3.177930 3.559238 3.714181 4.316702 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.081483 1.805555 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.125998 3.100300 2.523729 1.081483 0.000000 16 H 2.124364 2.516843 3.100300 1.082498 1.805555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082313 2.2480025 1.6573070 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5852096610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830275009E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160950 -0.000018428 -0.000077268 2 1 0.000014053 -0.000001341 -0.000004051 3 1 0.000007211 0.000002924 -0.000028921 4 6 0.000160785 0.000018780 -0.000077373 5 1 0.000007202 -0.000002924 -0.000029014 6 1 0.000014053 0.000001372 -0.000004037 7 6 0.000337565 0.000015412 0.000079098 8 1 0.000035919 -0.000003220 0.000028642 9 6 0.000337698 -0.000014881 0.000079245 10 1 0.000035927 0.000003300 0.000028732 11 6 -0.000474816 -0.000172428 0.000003193 12 1 -0.000117101 0.000114630 0.000254440 13 1 0.000036175 0.000116120 -0.000255165 14 6 -0.000475109 0.000171578 0.000003221 15 1 0.000036382 -0.000116012 -0.000255174 16 1 -0.000116895 -0.000114882 0.000254432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475109 RMS 0.000155806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248316701 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62138 # 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 0.801576 1.505989 0.655518 2 1 0 0.825689 2.585243 0.623084 3 1 0 0.222805 1.117319 1.481941 4 6 0 0.804185 -1.504659 0.655445 5 1 0 0.224616 -1.117033 1.481800 6 1 0 0.830244 -2.583868 0.623011 7 6 0 1.422725 0.735341 -0.241071 8 1 0 1.991195 1.186600 -1.060178 9 6 0 1.424048 -0.732892 -0.241071 10 1 0 1.993424 -1.183126 -1.060114 11 6 0 -2.124930 -0.665546 -0.430069 12 1 0 -1.569424 -1.259547 -1.144811 13 1 0 -2.671803 -1.264223 0.285781 14 6 0 -2.126122 0.661941 -0.429979 15 1 0 -2.674070 1.259537 0.285953 16 1 0 -1.571685 1.257036 -1.144640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080010 0.000000 3 H 1.081210 1.804412 0.000000 4 C 3.010649 4.090086 2.809959 0.000000 5 H 2.809959 3.847795 2.234353 1.081210 0.000000 6 H 4.090086 5.169112 3.847795 1.080010 1.804413 7 C 1.335514 2.127287 2.134124 2.490770 2.799114 8 H 2.112065 2.479511 3.097478 3.405177 3.858650 9 C 2.490770 3.480635 2.799114 1.335514 2.134124 10 H 3.405177 4.289214 3.858650 2.112065 3.097479 11 C 3.802434 4.514744 3.513723 3.234527 3.062588 12 H 4.063375 4.862553 3.970063 2.989150 3.184018 13 H 4.458155 5.211968 3.934628 3.503848 3.137096 14 C 3.234523 3.677121 3.062722 3.802499 3.513633 15 H 3.503917 3.757588 3.137276 4.458202 3.934529 16 H 2.989133 3.261347 3.184124 4.063499 3.970024 6 7 8 9 10 6 H 0.000000 7 C 3.480635 0.000000 8 H 4.289215 1.094408 0.000000 9 C 2.127287 1.468234 2.162647 0.000000 10 H 2.479512 2.162647 2.369727 1.094408 0.000000 11 C 3.677226 3.818908 4.557408 3.554645 4.198295 12 H 3.261507 3.708002 4.320742 3.170960 3.564674 13 H 3.757596 4.587046 5.437067 4.163639 4.856167 14 C 4.514883 3.554629 4.198181 3.819026 4.557631 15 H 5.212062 4.163684 4.856140 4.587167 5.437279 16 H 4.862757 3.170977 3.564578 3.708190 4.321057 11 12 13 14 15 11 C 0.000000 12 H 1.082718 0.000000 13 H 1.081632 1.806061 0.000000 14 C 1.327488 2.124386 2.126074 0.000000 15 H 2.126074 3.100502 2.523761 1.081632 0.000000 16 H 2.124386 2.516584 3.100502 1.082718 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178576 2.2184690 1.6396318 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4139348155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015520027E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133475 -0.000023235 -0.000093739 2 1 0.000011386 -0.000001617 -0.000005184 3 1 0.000006392 0.000003559 -0.000033570 4 6 0.000133295 0.000023568 -0.000093877 5 1 0.000006401 -0.000003573 -0.000033708 6 1 0.000011386 0.000001648 -0.000005165 7 6 0.000312457 0.000019825 0.000079342 8 1 0.000032322 -0.000004010 0.000031988 9 6 0.000312631 -0.000019376 0.000079548 10 1 0.000032317 0.000004099 0.000032123 11 6 -0.000423829 -0.000219696 0.000019857 12 1 -0.000161914 0.000146386 0.000311462 13 1 0.000089637 0.000148662 -0.000310203 14 6 -0.000424203 0.000218938 0.000019889 15 1 0.000089901 -0.000148448 -0.000310215 16 1 -0.000161653 -0.000146729 0.000311453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424203 RMS 0.000162564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333146324 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88254 # 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 0.805910 1.505967 0.652422 2 1 0 0.830586 2.585236 0.620464 3 1 0 0.219670 1.117306 1.473622 4 6 0 0.808512 -1.504630 0.652344 5 1 0 0.221448 -1.117024 1.473456 6 1 0 0.835147 -2.583851 0.620397 7 6 0 1.434894 0.735354 -0.238704 8 1 0 2.010774 1.186615 -1.052638 9 6 0 1.436226 -0.732885 -0.238698 10 1 0 2.013036 -1.183107 -1.052548 11 6 0 -2.140587 -0.665553 -0.429203 12 1 0 -1.553077 -1.259382 -1.118367 13 1 0 -2.719587 -1.264287 0.261078 14 6 0 -2.141779 0.661920 -0.429112 15 1 0 -2.721852 1.259519 0.261251 16 1 0 -1.555337 1.256897 -1.118195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080023 0.000000 3 H 1.081252 1.804416 0.000000 4 C 3.010598 4.090049 2.809943 0.000000 5 H 2.809943 3.847775 2.234331 1.081252 0.000000 6 H 4.090049 5.169089 3.847775 1.080023 1.804416 7 C 1.335504 2.127303 2.134178 2.490753 2.799152 8 H 2.112087 2.479567 3.097555 3.405172 3.858704 9 C 2.490753 3.480643 2.799152 1.335504 2.134179 10 H 3.405172 4.289238 3.858704 2.112087 3.097556 11 C 3.816707 4.527394 3.517121 3.251304 3.066455 12 H 4.043225 4.846284 3.938234 2.961869 3.144321 13 H 4.500732 5.248972 3.972591 3.557855 3.184530 14 C 3.251307 3.692656 3.066629 3.816765 3.516995 15 H 3.557929 3.808724 3.184748 4.500771 3.972458 16 H 2.961859 3.237290 3.144464 4.043343 3.938163 6 7 8 9 10 6 H 0.000000 7 C 3.480643 0.000000 8 H 4.289238 1.094423 0.000000 9 C 2.127303 1.468240 2.162657 0.000000 10 H 2.479567 2.162657 2.369723 1.094424 0.000000 11 C 3.692766 3.844853 4.588354 3.582515 4.231903 12 H 3.237458 3.698750 4.322992 3.160214 3.567536 13 H 3.808739 4.637678 5.487175 4.219353 4.912221 14 C 4.527536 3.582490 4.231759 3.844977 4.588603 15 H 5.249069 4.219389 4.912166 4.637805 5.487409 16 H 4.846490 3.160220 3.567406 3.698945 4.323333 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081763 1.806554 0.000000 14 C 1.327473 2.124392 2.126146 0.000000 15 H 2.126146 3.100684 2.523807 1.081763 0.000000 16 H 2.124392 2.516280 3.100684 1.082935 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286748 2.1913853 1.6230572 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2618895140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719230980607E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114737 -0.000026777 -0.000104956 2 1 0.000009520 -0.000001801 -0.000005967 3 1 0.000006198 0.000003976 -0.000036555 4 6 0.000114539 0.000027103 -0.000105128 5 1 0.000006217 -0.000004000 -0.000036736 6 1 0.000009522 0.000001831 -0.000005942 7 6 0.000291785 0.000023098 0.000079301 8 1 0.000029185 -0.000004571 0.000034252 9 6 0.000292001 -0.000022719 0.000079565 10 1 0.000029172 0.000004667 0.000034430 11 6 -0.000385679 -0.000261622 0.000031688 12 1 -0.000210017 0.000174452 0.000356552 13 1 0.000144169 0.000177626 -0.000354381 14 6 -0.000386123 0.000260933 0.000031727 15 1 0.000144483 -0.000177305 -0.000354393 16 1 -0.000209707 -0.000174891 0.000356542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386123 RMS 0.000173000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420174394 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 0.805860 1.505965 0.652474 2 1 0 0.830509 2.585234 0.620504 3 1 0 0.219952 1.117304 1.473863 4 6 0 0.808462 -1.504627 0.652397 5 1 0 0.221732 -1.117022 1.473698 6 1 0 0.835069 -2.583850 0.620438 7 6 0 1.434528 0.735355 -0.238829 8 1 0 2.010102 1.186617 -1.052930 9 6 0 1.435860 -0.732886 -0.238822 10 1 0 2.012362 -1.183110 -1.052840 11 6 0 -2.140197 -0.665553 -0.429139 12 1 0 -1.551727 -1.259360 -1.116305 13 1 0 -2.720159 -1.264278 0.259130 14 6 0 -2.141388 0.661921 -0.429048 15 1 0 -2.722425 1.259510 0.259303 16 1 0 -1.553986 1.256877 -1.116133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080024 0.000000 3 H 1.081215 1.804389 0.000000 4 C 3.010594 4.090045 2.809924 0.000000 5 H 2.809924 3.847759 2.234326 1.081215 0.000000 6 H 4.090045 5.169086 3.847758 1.080024 1.804389 7 C 1.335472 2.127286 2.134102 2.490735 2.799093 8 H 2.112009 2.479506 3.097437 3.405124 3.858609 9 C 2.490735 3.480634 2.799093 1.335472 2.134102 10 H 3.405124 4.289205 3.858609 2.112009 3.097437 11 C 3.816363 4.527081 3.517143 3.250900 3.066483 12 H 4.041511 4.844838 3.936540 2.959552 3.142217 13 H 4.501309 5.249436 3.973885 3.558594 3.186155 14 C 3.250903 3.692271 3.066655 3.816421 3.517018 15 H 3.558668 3.809376 3.186371 4.501348 3.973753 16 H 2.959542 3.235160 3.142359 4.041629 3.936470 6 7 8 9 10 6 H 0.000000 7 C 3.480634 0.000000 8 H 4.289205 1.094387 0.000000 9 C 2.127286 1.468241 2.162641 0.000000 10 H 2.479506 2.162641 2.369728 1.094387 0.000000 11 C 3.692381 3.844141 4.587442 3.581750 4.230911 12 H 3.235327 3.696832 4.321278 3.157977 3.565469 13 H 3.809391 4.637664 5.486689 4.219340 4.911681 14 C 4.527223 3.581725 4.230769 3.844265 4.587690 15 H 5.249533 4.219376 4.911627 4.637790 5.486922 16 H 4.845043 3.157984 3.565340 3.697026 4.321618 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.080992 1.804738 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123992 2.516238 3.099602 1.082174 1.804738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288808 2.1921620 1.6234527 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2731965358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216132473E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104010 -0.000000434 -0.000083669 2 1 0.000009892 -0.000000004 -0.000006042 3 1 -0.000007289 0.000000015 -0.000018431 4 6 0.000103820 0.000000634 -0.000083786 5 1 -0.000007368 -0.000000025 -0.000018490 6 1 0.000009905 0.000000022 -0.000006027 7 6 0.000306387 0.000000394 0.000059440 8 1 0.000041704 0.000000016 0.000016342 9 6 0.000306617 0.000000139 0.000059631 10 1 0.000041784 0.000000056 0.000016407 11 6 -0.000389096 -0.000000667 0.000027718 12 1 0.000037603 0.000000800 0.000063634 13 1 -0.000103251 0.000000271 -0.000059050 14 6 -0.000389077 -0.000000028 0.000027734 15 1 -0.000103247 -0.000000447 -0.000059046 16 1 0.000037607 -0.000000740 0.000063636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389096 RMS 0.000109849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625560 Magnitude of analytic gradient = 0.0007610584 Magnitude of difference = 0.0000048470 Angle between gradients (degrees)= 0.3467 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693005103 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14374 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809744 1.505956 0.649002 2 1 0 0.834951 2.585240 0.617493 3 1 0 0.215911 1.117315 1.464794 4 6 0 0.812338 -1.504611 0.648920 5 1 0 0.217648 -1.117039 1.464597 6 1 0 0.839519 -2.583847 0.617434 7 6 0 1.446806 0.735368 -0.236375 8 1 0 2.030268 1.186628 -1.044911 9 6 0 1.448148 -0.732878 -0.236360 10 1 0 2.032572 -1.183087 -1.044787 11 6 0 -2.155502 -0.665559 -0.427975 12 1 0 -1.535525 -1.259200 -1.088535 13 1 0 -2.767104 -1.264358 0.233660 14 6 0 -2.156693 0.661899 -0.427884 15 1 0 -2.769368 1.259508 0.233834 16 1 0 -1.537783 1.256743 -1.088362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080037 0.000000 3 H 1.081294 1.804421 0.000000 4 C 3.010569 4.090034 2.809960 0.000000 5 H 2.809960 3.847793 2.234354 1.081295 0.000000 6 H 4.090034 5.169089 3.847793 1.080037 1.804422 7 C 1.335495 2.127318 2.134236 2.490743 2.799204 8 H 2.112106 2.479613 3.097631 3.405171 3.858770 9 C 2.490743 3.480657 2.799204 1.335495 2.134236 10 H 3.405170 4.289261 3.858770 2.112107 3.097632 11 C 3.829889 4.539109 3.519207 3.266770 3.068796 12 H 4.020624 4.827982 3.903184 2.931115 3.100373 13 H 4.543236 5.285975 4.010789 3.611449 3.231973 14 C 3.266783 3.707019 3.069020 3.829937 3.519034 15 H 3.611530 3.859517 3.232239 4.543266 4.010613 16 H 2.931113 3.210095 3.100562 4.020733 3.903073 6 7 8 9 10 6 H 0.000000 7 C 3.480657 0.000000 8 H 4.289261 1.094438 0.000000 9 C 2.127318 1.468246 2.162666 0.000000 10 H 2.479614 2.162666 2.369716 1.094439 0.000000 11 C 3.707137 3.869875 4.618645 3.609369 4.264770 12 H 3.210273 3.687652 4.324218 3.147304 3.569177 13 H 3.859542 4.687949 5.536863 4.274545 4.967688 14 C 4.539256 3.609332 4.264588 3.870008 4.618927 15 H 5.286076 4.274569 4.967596 4.688083 5.537127 16 H 4.828192 3.147297 3.569004 3.687856 4.324593 11 12 13 14 15 11 C 0.000000 12 H 1.083107 0.000000 13 H 1.081840 1.806935 0.000000 14 C 1.327459 2.124367 2.126195 0.000000 15 H 2.126195 3.100794 2.523867 1.081840 0.000000 16 H 2.124367 2.515945 3.100794 1.083107 1.806935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403734 2.1661466 1.6073305 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1246979298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718467789037E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103633 -0.000029003 -0.000110526 2 1 0.000008352 -0.000001901 -0.000006394 3 1 0.000006544 0.000004180 -0.000037815 4 6 0.000103416 0.000029345 -0.000110743 5 1 0.000006581 -0.000004217 -0.000038050 6 1 0.000008356 0.000001933 -0.000006361 7 6 0.000274139 0.000025220 0.000078681 8 1 0.000026382 -0.000004896 0.000035333 9 6 0.000274404 -0.000024916 0.000079022 10 1 0.000026356 0.000005004 0.000035568 11 6 -0.000358142 -0.000285689 0.000038516 12 1 -0.000247350 0.000190265 0.000374823 13 1 0.000186310 0.000194380 -0.000372715 14 6 -0.000358615 0.000285050 0.000038565 15 1 0.000186650 -0.000193973 -0.000372724 16 1 -0.000247016 -0.000190781 0.000374820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374823 RMS 0.000179132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462224802 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 0.809700 1.505954 0.649078 2 1 0 0.834877 2.585238 0.617554 3 1 0 0.216274 1.117313 1.465115 4 6 0 0.812293 -1.504609 0.648996 5 1 0 0.218013 -1.117036 1.464919 6 1 0 0.839444 -2.583846 0.617495 7 6 0 1.446365 0.735368 -0.236533 8 1 0 2.029448 1.186630 -1.045289 9 6 0 1.447707 -0.732879 -0.236518 10 1 0 2.031750 -1.183090 -1.045166 11 6 0 -2.155048 -0.665559 -0.427903 12 1 0 -1.534133 -1.259176 -1.086239 13 1 0 -2.767597 -1.264346 0.231485 14 6 0 -2.156239 0.661901 -0.427812 15 1 0 -2.769861 1.259497 0.231659 16 1 0 -1.536390 1.256721 -1.086065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080038 0.000000 3 H 1.081255 1.804393 0.000000 4 C 3.010564 4.090030 2.809940 0.000000 5 H 2.809941 3.847777 2.234350 1.081255 0.000000 6 H 4.090030 5.169086 3.847776 1.080038 1.804393 7 C 1.335460 2.127299 2.134154 2.490724 2.799141 8 H 2.112021 2.479547 3.097504 3.405119 3.858668 9 C 2.490724 3.480647 2.799141 1.335460 2.134154 10 H 3.405118 4.289225 3.858668 2.112021 3.097505 11 C 3.829503 4.538757 3.519278 3.266318 3.068880 12 H 4.018808 4.826452 3.901414 2.928650 3.098164 13 H 4.543787 5.286413 4.012185 3.612154 3.233717 14 C 3.266330 3.706588 3.069103 3.829551 3.519107 15 H 3.612234 3.860134 3.233980 4.543817 4.012010 16 H 2.928648 3.207831 3.098352 4.018917 3.901304 6 7 8 9 10 6 H 0.000000 7 C 3.480647 0.000000 8 H 4.289225 1.094399 0.000000 9 C 2.127299 1.468248 2.162648 0.000000 10 H 2.479547 2.162648 2.369722 1.094399 0.000000 11 C 3.706706 3.869031 4.617552 3.608463 4.263583 12 H 3.208009 3.685590 4.322355 3.144897 3.566931 13 H 3.860159 4.687790 5.536161 4.274373 4.966908 14 C 4.538905 3.608427 4.263402 3.869164 4.617832 15 H 5.286514 4.274398 4.966817 4.687923 5.536423 16 H 4.826661 3.144891 3.566760 3.685793 4.322728 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 H 1.080997 1.804953 0.000000 14 C 1.327460 2.123930 2.125760 0.000000 15 H 2.125760 3.099612 2.523844 1.080997 0.000000 16 H 2.123930 2.515899 3.099612 1.082277 1.804953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405554 2.1670279 1.6077900 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1372879771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450293774E-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 0.000091498 -0.000000208 -0.000086823 2 1 0.000008723 0.000000017 -0.000006407 3 1 -0.000007846 0.000000069 -0.000018586 4 6 0.000091282 0.000000384 -0.000086966 5 1 -0.000007941 -0.000000079 -0.000018660 6 1 0.000008742 0.000000000 -0.000006388 7 6 0.000290593 0.000000423 0.000056960 8 1 0.000039994 0.000000006 0.000016114 9 6 0.000290883 0.000000082 0.000057203 10 1 0.000040093 0.000000063 0.000016195 11 6 -0.000361911 -0.000000839 0.000033282 12 1 0.000037660 0.000000956 0.000068699 13 1 -0.000098779 0.000000417 -0.000063320 14 6 -0.000361885 0.000000193 0.000033311 15 1 -0.000098774 -0.000000585 -0.000063315 16 1 0.000037667 -0.000000897 0.000068703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361911 RMS 0.000103695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206318 Magnitude of analytic gradient = 0.0007184221 Magnitude of difference = 0.0000063885 Angle between gradients (degrees)= 0.4773 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765794844 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40497 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813354 1.505955 0.645436 2 1 0 0.839050 2.585254 0.614336 3 1 0 0.212025 1.117346 1.455788 4 6 0 0.815938 -1.504602 0.645347 5 1 0 0.213710 -1.117075 1.455551 6 1 0 0.843628 -2.583854 0.614287 7 6 0 1.458495 0.735382 -0.234070 8 1 0 2.049493 1.186640 -1.037136 9 6 0 1.459851 -0.732871 -0.234044 10 1 0 2.051852 -1.183066 -1.036968 11 6 0 -2.169989 -0.665565 -0.426575 12 1 0 -1.518028 -1.259010 -1.056051 13 1 0 -2.813730 -1.264428 0.203873 14 6 0 -2.171178 0.661879 -0.426482 15 1 0 -2.815992 1.259500 0.204050 16 1 0 -1.520282 1.256580 -1.055874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080053 0.000000 3 H 1.081334 1.804426 0.000000 4 C 3.010558 4.090039 2.810007 0.000000 5 H 2.810008 3.847848 2.234422 1.081335 0.000000 6 H 4.090039 5.169109 3.847847 1.080053 1.804427 7 C 1.335485 2.127330 2.134293 2.490740 2.799269 8 H 2.112119 2.479647 3.097702 3.405171 3.858846 9 C 2.490740 3.480675 2.799269 1.335485 2.134294 10 H 3.405171 4.289281 3.858846 2.112120 3.097704 11 C 3.842530 4.550344 3.520803 3.281579 3.070550 12 H 3.996928 4.808781 3.866457 2.898701 3.054047 13 H 4.585384 5.322719 4.049116 3.664297 3.279300 14 C 3.281601 3.720772 3.070838 3.842567 3.520571 15 H 3.664385 3.909640 3.279625 4.585403 4.048884 16 H 2.898707 3.181418 3.054295 3.997025 3.866293 6 7 8 9 10 6 H 0.000000 7 C 3.480675 0.000000 8 H 4.289281 1.094452 0.000000 9 C 2.127330 1.468254 2.162674 0.000000 10 H 2.479648 2.162674 2.369708 1.094453 0.000000 11 C 3.720902 3.894304 4.648384 3.635565 4.297013 12 H 3.181613 3.675996 4.325363 3.133733 3.570739 13 H 3.909680 4.737399 5.585587 4.328721 5.021971 14 C 4.550499 3.635513 4.296782 3.894449 4.648709 15 H 5.322826 4.328728 5.021831 4.737542 5.585889 16 H 4.808996 3.133708 3.570509 3.676210 4.325780 11 12 13 14 15 11 C 0.000000 12 H 1.083268 0.000000 13 H 1.081899 1.807285 0.000000 14 C 1.327445 2.124330 2.126237 0.000000 15 H 2.126236 3.100880 2.523929 1.081899 0.000000 16 H 2.124330 2.515591 3.100880 1.083268 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526210 2.1420865 1.5921564 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9968290126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728141442E-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=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098848 -0.000029212 -0.000109606 2 1 0.000007794 -0.000001863 -0.000006437 3 1 0.000007074 0.000004091 -0.000036883 4 6 0.000098612 0.000029585 -0.000109870 5 1 0.000007126 -0.000004142 -0.000037178 6 1 0.000007800 0.000001897 -0.000006394 7 6 0.000258716 0.000025567 0.000076673 8 1 0.000024103 -0.000004881 0.000034753 9 6 0.000259034 -0.000025337 0.000077102 10 1 0.000024066 0.000005004 0.000035050 11 6 -0.000339208 -0.000303511 0.000040299 12 1 -0.000284025 0.000201811 0.000380856 13 1 0.000226537 0.000207039 -0.000379797 14 6 -0.000339688 0.000302907 0.000040360 15 1 0.000226891 -0.000206545 -0.000379796 16 1 -0.000283680 -0.000202410 0.000380868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380868 RMS 0.000184082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511771372 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 0.813313 1.505953 0.645535 2 1 0 0.838975 2.585253 0.614416 3 1 0 0.212452 1.117346 1.456183 4 6 0 0.815897 -1.504600 0.645446 5 1 0 0.214140 -1.117074 1.455947 6 1 0 0.843553 -2.583853 0.614367 7 6 0 1.457995 0.735383 -0.234257 8 1 0 2.048555 1.186642 -1.037589 9 6 0 1.459350 -0.732873 -0.234230 10 1 0 2.050911 -1.183070 -1.037422 11 6 0 -2.169481 -0.665565 -0.426499 12 1 0 -1.516614 -1.258986 -1.053537 13 1 0 -2.814144 -1.264416 0.201475 14 6 0 -2.170671 0.661881 -0.426406 15 1 0 -2.816406 1.259487 0.201653 16 1 0 -1.518868 1.256559 -1.053360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080054 0.000000 3 H 1.081296 1.804399 0.000000 4 C 3.010554 4.090036 2.809990 0.000000 5 H 2.809990 3.847833 2.234420 1.081296 0.000000 6 H 4.090036 5.169108 3.847832 1.080054 1.804400 7 C 1.335449 2.127311 2.134211 2.490721 2.799207 8 H 2.112034 2.479580 3.097575 3.405119 3.858744 9 C 2.490720 3.480664 2.799207 1.335449 2.134211 10 H 3.405119 4.289244 3.858744 2.112034 3.097576 11 C 3.842110 4.549960 3.520919 3.281087 3.070686 12 H 3.995034 4.807187 3.864624 2.896114 3.051747 13 H 4.585911 5.323134 4.050601 3.664969 3.281145 14 C 3.281109 3.720301 3.070971 3.842147 3.520689 15 H 3.665056 3.910223 3.281468 4.585930 4.050371 16 H 2.896120 3.179046 3.051992 3.995131 3.864463 6 7 8 9 10 6 H 0.000000 7 C 3.480664 0.000000 8 H 4.289245 1.094413 0.000000 9 C 2.127311 1.468256 2.162657 0.000000 10 H 2.479580 2.162657 2.369713 1.094413 0.000000 11 C 3.720431 3.893352 4.647142 3.634544 4.295666 12 H 3.179240 3.673830 4.323400 3.131201 3.568370 13 H 3.910262 4.737112 5.584694 4.328410 5.020981 14 C 4.550114 3.634492 4.295438 3.893497 4.647465 15 H 5.323241 4.328418 5.020844 4.737254 5.584995 16 H 4.807402 3.131177 3.568143 3.674043 4.323814 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805179 0.000000 14 C 1.327446 2.123867 2.125773 0.000000 15 H 2.125773 3.099624 2.523904 1.081002 0.000000 16 H 2.123867 2.515546 3.099623 1.082386 1.805178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527749 2.1430475 1.5926661 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0103901502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708577439E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000086527 -0.000000016 -0.000084945 2 1 0.000008166 0.000000034 -0.000006376 3 1 -0.000007276 0.000000120 -0.000017942 4 6 0.000086277 0.000000185 -0.000085116 5 1 -0.000007391 -0.000000129 -0.000018034 6 1 0.000008191 -0.000000019 -0.000006351 7 6 0.000275845 0.000000452 0.000054685 8 1 0.000037875 -0.000000003 0.000015527 9 6 0.000276207 0.000000025 0.000054991 10 1 0.000037997 0.000000068 0.000015628 11 6 -0.000343212 -0.000001056 0.000033653 12 1 0.000034325 0.000001104 0.000071053 13 1 -0.000092352 0.000000600 -0.000065773 14 6 -0.000343171 0.000000443 0.000033705 15 1 -0.000092344 -0.000000756 -0.000065765 16 1 0.000034335 -0.000001052 0.000071062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343212 RMS 0.000098754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006870877 Magnitude of analytic gradient = 0.0006841895 Magnitude of difference = 0.0000079467 Angle between gradients (degrees)= 0.6183 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822116608 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66619 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817055 1.505961 0.641899 2 1 0 0.843185 2.585277 0.611157 3 1 0 0.208519 1.117400 1.446926 4 6 0 0.819627 -1.504601 0.641802 5 1 0 0.210138 -1.117133 1.446636 6 1 0 0.847779 -2.583868 0.611123 7 6 0 1.470073 0.735397 -0.231767 8 1 0 2.068368 1.186652 -1.029430 9 6 0 1.471446 -0.732866 -0.231726 10 1 0 2.070798 -1.183046 -1.029204 11 6 0 -2.184461 -0.665571 -0.425199 12 1 0 -1.502014 -1.258824 -1.021888 13 1 0 -2.858875 -1.264496 0.172285 14 6 0 -2.185648 0.661859 -0.425103 15 1 0 -2.861133 1.259491 0.172468 16 1 0 -1.504263 1.256419 -1.021705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080070 0.000000 3 H 1.081372 1.804432 0.000000 4 C 3.010563 4.090061 2.810083 0.000000 5 H 2.810084 3.847936 2.234533 1.081373 0.000000 6 H 4.090060 5.169147 3.847935 1.080070 1.804433 7 C 1.335474 2.127337 2.134351 2.490742 2.799346 8 H 2.112127 2.479667 3.097769 3.405174 3.858931 9 C 2.490741 3.480695 2.799346 1.335475 2.134352 10 H 3.405174 4.289298 3.858931 2.112128 3.097771 11 C 3.855301 4.561654 3.522809 3.296514 3.072748 12 H 3.973702 4.789980 3.829804 2.866756 3.007516 13 H 4.626925 5.358975 4.087425 3.716111 3.326339 14 C 3.296548 3.734595 3.073116 3.855323 3.522501 15 H 3.716205 3.958804 3.326739 4.626929 4.087120 16 H 2.866770 3.153192 3.007838 3.973783 3.829573 6 7 8 9 10 6 H 0.000000 7 C 3.480695 0.000000 8 H 4.289298 1.094465 0.000000 9 C 2.127337 1.468264 2.162683 0.000000 10 H 2.479668 2.162683 2.369699 1.094466 0.000000 11 C 3.734743 3.918640 4.677860 3.661641 4.328952 12 H 3.153410 3.665312 4.327590 3.121291 3.573623 13 H 3.958864 4.785669 5.632937 4.381500 5.074632 14 C 4.561819 3.661568 4.328657 3.918800 4.678241 15 H 5.359091 4.381486 5.074430 4.785823 5.633288 16 H 4.790202 3.121240 3.573321 3.665538 4.328060 11 12 13 14 15 11 C 0.000000 12 H 1.083384 0.000000 13 H 1.081912 1.807527 0.000000 14 C 1.327431 2.124272 2.126254 0.000000 15 H 2.126253 3.100903 2.523988 1.081912 0.000000 16 H 2.124272 2.515244 3.100903 1.083384 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650477 2.1184113 1.5771629 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717005809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018228211E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099209 -0.000027963 -0.000102659 2 1 0.000007721 -0.000001746 -0.000006106 3 1 0.000007855 0.000003791 -0.000034205 4 6 0.000098955 0.000028384 -0.000102977 5 1 0.000007925 -0.000003855 -0.000034569 6 1 0.000007730 0.000001784 -0.000006052 7 6 0.000243929 0.000024596 0.000073347 8 1 0.000022032 -0.000004615 0.000032809 9 6 0.000244308 -0.000024450 0.000073883 10 1 0.000021982 0.000004756 0.000033182 11 6 -0.000326298 -0.000305910 0.000037146 12 1 -0.000307355 0.000202898 0.000365904 13 1 0.000252715 0.000209172 -0.000366444 14 6 -0.000326742 0.000305330 0.000037227 15 1 0.000253059 -0.000208610 -0.000366424 16 1 -0.000307024 -0.000203562 0.000365939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366444 RMS 0.000182869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553053904 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 0.817012 1.505959 0.642010 2 1 0 0.843107 2.585277 0.611245 3 1 0 0.208979 1.117400 1.447369 4 6 0 0.819585 -1.504600 0.641913 5 1 0 0.210603 -1.117133 1.447082 6 1 0 0.847700 -2.583869 0.611210 7 6 0 1.469535 0.735397 -0.231975 8 1 0 2.067361 1.186654 -1.029938 9 6 0 1.470907 -0.732867 -0.231934 10 1 0 2.069787 -1.183049 -1.029714 11 6 0 -2.183916 -0.665571 -0.425114 12 1 0 -1.500586 -1.258803 -1.019196 13 1 0 -2.859236 -1.264483 0.169716 14 6 0 -2.185103 0.661861 -0.425018 15 1 0 -2.861493 1.259477 0.169899 16 1 0 -1.502835 1.256400 -1.019013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080071 0.000000 3 H 1.081335 1.804407 0.000000 4 C 3.010560 4.090059 2.810068 0.000000 5 H 2.810069 3.847925 2.234534 1.081336 0.000000 6 H 4.090059 5.169147 3.847924 1.080071 1.804408 7 C 1.335440 2.127319 2.134273 2.490723 2.799287 8 H 2.112045 2.479601 3.097648 3.405125 3.858835 9 C 2.490723 3.480684 2.799288 1.335440 2.134273 10 H 3.405124 4.289262 3.858835 2.112045 3.097649 11 C 3.854850 4.561241 3.522943 3.295987 3.072905 12 H 3.971747 4.788339 3.827910 2.864069 3.005123 13 H 4.627441 5.359379 4.088974 3.716766 3.328256 14 C 3.296020 3.734090 3.073269 3.854872 3.522639 15 H 3.716860 3.959368 3.328651 4.627446 4.088673 16 H 2.864082 3.150730 3.005440 3.971829 3.827682 6 7 8 9 10 6 H 0.000000 7 C 3.480685 0.000000 8 H 4.289263 1.094428 0.000000 9 C 2.127319 1.468265 2.162667 0.000000 10 H 2.479601 2.162667 2.369704 1.094428 0.000000 11 C 3.734237 3.917616 4.676527 3.660544 4.327506 12 H 3.150947 3.663082 4.325577 3.118680 3.571192 13 H 3.959428 4.785304 5.631927 4.381105 5.073513 14 C 4.561405 3.660472 4.327214 3.917775 4.676904 15 H 5.359494 4.381092 5.073314 4.785457 5.632276 16 H 4.788559 3.118630 3.570894 3.663307 4.326043 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081007 1.805402 0.000000 14 C 1.327432 2.123808 2.125785 0.000000 15 H 2.125785 3.099638 2.523961 1.081007 0.000000 16 H 2.123808 2.515204 3.099637 1.082496 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651782 2.1194199 1.5777042 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8857323512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998505099E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087612 0.000000124 -0.000078161 2 1 0.000008097 0.000000046 -0.000005956 3 1 -0.000005735 0.000000159 -0.000016498 4 6 0.000087321 0.000000048 -0.000078362 5 1 -0.000005874 -0.000000166 -0.000016611 6 1 0.000008130 -0.000000031 -0.000005923 7 6 0.000260826 0.000000467 0.000052211 8 1 0.000035256 -0.000000007 0.000014526 9 6 0.000261275 -0.000000018 0.000052596 10 1 0.000035406 0.000000067 0.000014653 11 6 -0.000330304 -0.000001296 0.000029303 12 1 0.000028194 0.000001220 0.000070062 13 1 -0.000084092 0.000000794 -0.000065663 14 6 -0.000330239 0.000000705 0.000029394 15 1 -0.000084080 -0.000000936 -0.000065649 16 1 0.000028208 -0.000001179 0.000070078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330304 RMS 0.000094333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568872 Magnitude of analytic gradient = 0.0006535584 Magnitude of difference = 0.0000090756 Angle between gradients (degrees)= 0.7383 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856059392 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92734 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821139 1.505972 0.638560 2 1 0 0.847640 2.585306 0.608115 3 1 0 0.205869 1.117471 1.438524 4 6 0 0.823696 -1.504605 0.638453 5 1 0 0.207404 -1.117207 1.438167 6 1 0 0.852254 -2.583889 0.608100 7 6 0 1.481627 0.735412 -0.229458 8 1 0 2.086796 1.186665 -1.021937 9 6 0 1.483024 -0.732862 -0.229397 10 1 0 2.089317 -1.183028 -1.021635 11 6 0 -2.199292 -0.665577 -0.424023 12 1 0 -1.488573 -1.258655 -0.987062 13 1 0 -2.902196 -1.264557 0.139563 14 6 0 -2.200476 0.661839 -0.423922 15 1 0 -2.904446 1.259478 0.139757 16 1 0 -1.490814 1.256270 -0.986868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080088 0.000000 3 H 1.081403 1.804436 0.000000 4 C 3.010578 4.090093 2.810179 0.000000 5 H 2.810180 3.848051 2.234679 1.081405 0.000000 6 H 4.090092 5.169197 3.848049 1.080088 1.804438 7 C 1.335463 2.127339 2.134407 2.490746 2.799432 8 H 2.112130 2.479672 3.097829 3.405179 3.859022 9 C 2.490746 3.480715 2.799431 1.335463 2.134408 10 H 3.405179 4.289311 3.859023 2.112131 3.097831 11 C 3.868813 4.573549 3.526066 3.312292 3.076347 12 H 3.952288 4.772685 3.794809 2.837143 2.962783 13 H 4.667767 5.394650 4.125703 3.766800 3.373084 14 C 3.312338 3.749111 3.076816 3.868816 3.525658 15 H 3.766901 4.006910 3.373577 4.667750 4.125301 16 H 2.837163 3.127088 2.963195 3.952348 3.794487 6 7 8 9 10 6 H 0.000000 7 C 3.480715 0.000000 8 H 4.289311 1.094477 0.000000 9 C 2.127339 1.468275 2.162693 0.000000 10 H 2.479672 2.162694 2.369694 1.094478 0.000000 11 C 3.749284 3.943323 4.707319 3.688070 4.360856 12 H 3.127340 3.656824 4.331751 3.111416 3.578857 13 H 4.007001 4.832593 5.678698 4.432717 5.125449 14 C 4.573727 3.687968 4.360477 3.943501 4.707772 15 H 5.394776 4.432674 5.125166 4.832761 5.679114 16 H 4.772914 3.111329 3.578459 3.657065 4.332288 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 H 1.081887 1.807664 0.000000 14 C 1.327417 2.124201 2.126247 0.000000 15 H 2.126247 3.100872 2.524036 1.081887 0.000000 16 H 2.124201 2.514926 3.100873 1.083456 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772680 2.0944512 1.5620388 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7431363773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716347983247E-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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102701 -0.000025311 -0.000090440 2 1 0.000007971 -0.000001559 -0.000005446 3 1 0.000008618 0.000003299 -0.000030025 4 6 0.000102422 0.000025795 -0.000090821 5 1 0.000008707 -0.000003381 -0.000030471 6 1 0.000007984 0.000001603 -0.000005377 7 6 0.000228795 0.000022327 0.000068375 8 1 0.000020167 -0.000004113 0.000029559 9 6 0.000229250 -0.000022273 0.000069045 10 1 0.000020104 0.000004276 0.000030021 11 6 -0.000316394 -0.000295183 0.000029879 12 1 -0.000316324 0.000195194 0.000335155 13 1 0.000264240 0.000202233 -0.000337360 14 6 -0.000316751 0.000294620 0.000029988 15 1 0.000264545 -0.000201614 -0.000337309 16 1 -0.000316037 -0.000195914 0.000335227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337360 RMS 0.000175900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580027916 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 0.821088 1.505972 0.638668 2 1 0 0.847554 2.585307 0.608196 3 1 0 0.206320 1.117474 1.438976 4 6 0 0.823646 -1.504604 0.638562 5 1 0 0.207860 -1.117209 1.438622 6 1 0 0.852166 -2.583890 0.608181 7 6 0 1.481086 0.735413 -0.229675 8 1 0 2.085789 1.186666 -1.022463 9 6 0 1.482481 -0.732863 -0.229615 10 1 0 2.088305 -1.183031 -1.022163 11 6 0 -2.198737 -0.665577 -0.423926 12 1 0 -1.487169 -1.258639 -0.984258 13 1 0 -2.902516 -1.264543 0.136898 14 6 0 -2.199920 0.661840 -0.423825 15 1 0 -2.904766 1.259464 0.137091 16 1 0 -1.489410 1.256255 -0.984064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080090 0.000000 3 H 1.081371 1.804415 0.000000 4 C 3.010577 4.090094 2.810169 0.000000 5 H 2.810170 3.848044 2.234683 1.081372 0.000000 6 H 4.090093 5.169199 3.848042 1.080090 1.804416 7 C 1.335432 2.127322 2.134337 2.490730 2.799380 8 H 2.112056 2.479611 3.097721 3.405135 3.858937 9 C 2.490730 3.480705 2.799380 1.335432 2.134337 10 H 3.405134 4.289278 3.858938 2.112056 3.097721 11 C 3.868343 4.573119 3.526184 3.311744 3.076486 12 H 3.950318 4.771033 3.792872 2.834415 2.960316 13 H 4.668271 5.395043 4.127259 3.767437 3.375000 14 C 3.311789 3.748586 3.076950 3.868346 3.525781 15 H 3.767537 4.007456 3.375488 4.668255 4.126863 16 H 2.834435 3.124592 2.960723 3.950378 3.792554 6 7 8 9 10 6 H 0.000000 7 C 3.480705 0.000000 8 H 4.289279 1.094444 0.000000 9 C 2.127322 1.468276 2.162679 0.000000 10 H 2.479610 2.162679 2.369698 1.094444 0.000000 11 C 3.748757 3.942284 4.705976 3.686957 4.359401 12 H 3.124842 3.654609 4.329781 3.108818 3.576474 13 H 4.007546 4.832200 5.677651 4.432292 5.124292 14 C 4.573296 3.686857 4.359027 3.942461 4.706425 15 H 5.395168 4.432250 5.124012 4.832368 5.678064 16 H 4.771261 3.108733 3.576082 3.654849 4.330313 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805612 0.000000 14 C 1.327418 2.123756 2.125794 0.000000 15 H 2.125794 3.099653 2.524008 1.081013 0.000000 16 H 2.123756 2.514895 3.099653 1.082600 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773883 2.0954599 1.5625831 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7570600542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716329775848E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092647 0.000000202 -0.000067303 2 1 0.000008352 0.000000051 -0.000005200 3 1 -0.000003509 0.000000179 -0.000014376 4 6 0.000092307 -0.000000015 -0.000067536 5 1 -0.000003676 -0.000000182 -0.000014514 6 1 0.000008394 -0.000000035 -0.000005159 7 6 0.000244511 0.000000456 0.000049161 8 1 0.000032146 -0.000000005 0.000013120 9 6 0.000245065 -0.000000037 0.000049642 10 1 0.000032329 0.000000060 0.000013277 11 6 -0.000320150 -0.000001466 0.000021372 12 1 0.000020450 0.000001252 0.000065769 13 1 -0.000074650 0.000000931 -0.000062794 14 6 -0.000320053 0.000000891 0.000021519 15 1 -0.000074632 -0.000001056 -0.000062770 16 1 0.000020470 -0.000001225 0.000065794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320150 RMS 0.000089949 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 = 0.0006264544 Magnitude of analytic gradient = 0.0006231835 Magnitude of difference = 0.0000093251 Angle between gradients (degrees)= 0.8008 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872958276 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18841 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825838 1.505986 0.635567 2 1 0 0.852640 2.585337 0.605351 3 1 0 0.204458 1.117554 1.430864 4 6 0 0.828376 -1.504609 0.635447 5 1 0 0.205882 -1.117290 1.430418 6 1 0 0.857280 -2.583910 0.605364 7 6 0 1.493216 0.735428 -0.227147 8 1 0 2.104674 1.186680 -1.014799 9 6 0 1.494644 -0.732858 -0.227059 10 1 0 2.107317 -1.183013 -1.014395 11 6 0 -2.214771 -0.665584 -0.423194 12 1 0 -1.478488 -1.258513 -0.952590 13 1 0 -2.943470 -1.264607 0.106451 14 6 0 -2.215948 0.661819 -0.423083 15 1 0 -2.945709 1.259459 0.106661 16 1 0 -1.480716 1.256141 -0.952378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080107 0.000000 3 H 1.081429 1.804438 0.000000 4 C 3.010595 4.090129 2.810285 0.000000 5 H 2.810286 3.848179 2.234845 1.081431 0.000000 6 H 4.090128 5.169249 3.848177 1.080107 1.804440 7 C 1.335450 2.127335 2.134459 2.490752 2.799521 8 H 2.112129 2.479661 3.097881 3.405185 3.859116 9 C 2.490752 3.480732 2.799520 1.335451 2.134461 10 H 3.405184 4.289319 3.859116 2.112130 3.097884 11 C 3.883554 4.586437 3.531258 3.329478 3.082122 12 H 3.933779 4.757786 3.762826 2.811414 2.921605 13 H 4.707848 5.429680 4.163918 3.816316 3.419505 14 C 3.329538 3.764815 3.082723 3.883530 3.530717 15 H 3.816422 4.053899 3.420117 4.707802 4.163388 16 H 2.811438 3.104486 2.922133 3.933807 3.762381 6 7 8 9 10 6 H 0.000000 7 C 3.480732 0.000000 8 H 4.289320 1.094489 0.000000 9 C 2.127335 1.468287 2.162706 0.000000 10 H 2.479662 2.162706 2.369695 1.094490 0.000000 11 C 3.765023 3.968682 4.736928 3.715205 4.392915 12 H 3.104788 3.651451 4.338420 3.105193 3.587133 13 H 4.054032 4.878074 5.722742 4.482281 5.174303 14 C 4.586632 3.715065 4.392424 3.968884 4.737476 15 H 5.429817 4.482197 5.173910 4.878260 5.723243 16 H 4.758022 3.105056 3.586607 3.651708 4.339044 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081829 1.807699 0.000000 14 C 1.327404 2.124123 2.126220 0.000000 15 H 2.126219 3.100795 2.524066 1.081829 0.000000 16 H 2.124123 2.514655 3.100796 1.083484 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889186 2.0697306 1.5465677 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6062042787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715725884157E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106873 -0.000021669 -0.000074795 2 1 0.000008329 -0.000001334 -0.000004563 3 1 0.000009169 0.000002697 -0.000024953 4 6 0.000106557 0.000022228 -0.000075252 5 1 0.000009272 -0.000002797 -0.000025495 6 1 0.000008348 0.000001383 -0.000004476 7 6 0.000212498 0.000019110 0.000061817 8 1 0.000018428 -0.000003451 0.000025376 9 6 0.000213052 -0.000019158 0.000062652 10 1 0.000018357 0.000003639 0.000025942 11 6 -0.000306074 -0.000273206 0.000020140 12 1 -0.000309884 0.000180112 0.000293777 13 1 0.000260399 0.000187393 -0.000297226 14 6 -0.000306291 0.000272657 0.000020292 15 1 0.000260637 -0.000186727 -0.000297132 16 1 -0.000309669 -0.000180878 0.000293897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309884 RMS 0.000163751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587916141 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 0.825777 1.505987 0.635661 2 1 0 0.852545 2.585340 0.605416 3 1 0 0.204865 1.117559 1.431289 4 6 0 0.828316 -1.504610 0.635542 5 1 0 0.206295 -1.117294 1.430847 6 1 0 0.857184 -2.583912 0.605428 7 6 0 1.492701 0.735428 -0.227361 8 1 0 2.103729 1.186680 -1.015308 9 6 0 1.494128 -0.732859 -0.227274 10 1 0 2.106366 -1.183016 -1.014908 11 6 0 -2.214231 -0.665584 -0.423085 12 1 0 -1.477137 -1.258502 -0.949740 13 1 0 -2.943768 -1.264593 0.103761 14 6 0 -2.215408 0.661819 -0.422974 15 1 0 -2.946007 1.259445 0.103971 16 1 0 -1.479365 1.256131 -0.949528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 H 1.081402 1.804421 0.000000 4 C 3.010597 4.090132 2.810280 0.000000 5 H 2.810281 3.848178 2.234854 1.081403 0.000000 6 H 4.090131 5.169254 3.848176 1.080108 1.804422 7 C 1.335424 2.127320 2.134401 2.490739 2.799478 8 H 2.112065 2.479608 3.097790 3.405147 3.859045 9 C 2.490739 3.480724 2.799478 1.335424 2.134401 10 H 3.405146 4.289291 3.859045 2.112065 3.097790 11 C 3.883080 4.586004 3.531335 3.328926 3.082215 12 H 3.931833 4.756159 3.760864 2.808701 2.919089 13 H 4.708344 5.430067 4.165438 3.816939 3.421367 14 C 3.328984 3.764286 3.082809 3.883057 3.530800 15 H 3.817045 4.054434 3.421973 4.708299 4.164913 16 H 2.808724 3.102007 2.919610 3.931861 3.760423 6 7 8 9 10 6 H 0.000000 7 C 3.480724 0.000000 8 H 4.289292 1.094461 0.000000 9 C 2.127320 1.468288 2.162693 0.000000 10 H 2.479608 2.162693 2.369698 1.094461 0.000000 11 C 3.764493 3.967680 4.735651 3.714134 4.391531 12 H 3.102308 3.649319 4.336567 3.102688 3.584890 13 H 4.054567 4.877703 5.721738 4.481880 5.173194 14 C 4.586197 3.713995 4.391046 3.967881 4.736194 15 H 5.430204 4.481797 5.172805 4.877888 5.722235 16 H 4.756394 3.102553 3.584371 3.649574 4.337186 11 12 13 14 15 11 C 0.000000 12 H 1.082693 0.000000 13 H 1.081019 1.805799 0.000000 14 C 1.327404 2.123714 2.125800 0.000000 15 H 2.125800 3.099669 2.524039 1.081019 0.000000 16 H 2.123714 2.514634 3.099668 1.082693 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890414 2.0706946 1.5470880 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6194871368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710378380E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098912 0.000000206 -0.000054022 2 1 0.000008717 0.000000048 -0.000004232 3 1 -0.000000999 0.000000178 -0.000011839 4 6 0.000098501 0.000000000 -0.000054296 5 1 -0.000001205 -0.000000175 -0.000012009 6 1 0.000008770 -0.000000031 -0.000004179 7 6 0.000226278 0.000000418 0.000045287 8 1 0.000028659 0.000000001 0.000011404 9 6 0.000226969 -0.000000033 0.000045892 10 1 0.000028885 0.000000046 0.000011600 11 6 -0.000309471 -0.000001546 0.000011708 12 1 0.000012552 0.000001205 0.000059113 13 1 -0.000064926 0.000000991 -0.000057776 14 6 -0.000309324 0.000000983 0.000011936 15 1 -0.000064900 -0.000001099 -0.000057740 16 1 0.000012580 -0.000001193 0.000059152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309471 RMS 0.000085241 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 = 0.0005933573 Magnitude of analytic gradient = 0.0005905689 Magnitude of difference = 0.0000087781 Angle between gradients (degrees)= 0.8056 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868993593 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44942 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831281 1.505998 0.633032 2 1 0 0.858310 2.585367 0.602977 3 1 0 0.204535 1.117642 1.424169 4 6 0 0.833795 -1.504609 0.632896 5 1 0 0.205808 -1.117374 1.423602 6 1 0 0.862988 -2.583928 0.603029 7 6 0 1.504824 0.735444 -0.224860 8 1 0 2.121859 1.186698 -1.008164 9 6 0 1.506294 -0.732854 -0.224735 10 1 0 2.124669 -1.183004 -1.007619 11 6 0 -2.231015 -0.665593 -0.422802 12 1 0 -1.472007 -1.258403 -0.919209 13 1 0 -2.982669 -1.264646 0.073532 14 6 0 -2.232182 0.661798 -0.422677 15 1 0 -2.984889 1.259432 0.073771 16 1 0 -1.474215 1.256036 -0.918966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080126 0.000000 3 H 1.081447 1.804437 0.000000 4 C 3.010608 4.090160 2.810388 0.000000 5 H 2.810391 3.848308 2.235016 1.081449 0.000000 6 H 4.090158 5.169297 3.848305 1.080126 1.804440 7 C 1.335437 2.127325 2.134508 2.490756 2.799607 8 H 2.112125 2.479639 3.097926 3.405191 3.859207 9 C 2.490756 3.480745 2.799606 1.335437 2.134510 10 H 3.405190 4.289325 3.859207 2.112126 3.097930 11 C 3.899776 4.600532 3.538804 3.348358 3.090537 12 H 3.918737 4.745735 3.734676 2.790406 2.885084 13 H 4.747181 5.464067 4.202117 3.864695 3.465655 14 C 3.348433 3.781961 3.091314 3.899714 3.538077 15 H 3.864806 4.099798 3.466425 4.747093 4.201404 16 H 2.790429 3.086115 2.885765 3.918718 3.734056 6 7 8 9 10 6 H 0.000000 7 C 3.480745 0.000000 8 H 4.289326 1.094499 0.000000 9 C 2.127324 1.468299 2.162721 0.000000 10 H 2.479640 2.162721 2.369703 1.094500 0.000000 11 C 3.782220 3.994819 4.766670 3.743158 4.425122 12 H 3.086491 3.649530 4.347678 3.103026 3.598552 13 H 4.099994 4.922092 5.765012 4.530183 5.221154 14 C 4.600748 3.742962 4.424477 3.995052 4.767347 15 H 5.464219 4.530040 5.220608 4.922300 5.765629 16 H 4.745978 3.102817 3.597849 3.649805 4.348418 11 12 13 14 15 11 C 0.000000 12 H 1.083483 0.000000 13 H 1.081756 1.807671 0.000000 14 C 1.327391 2.124049 2.126179 0.000000 15 H 2.126178 3.100696 2.524079 1.081755 0.000000 16 H 2.124049 2.514440 3.100697 1.083484 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997145 2.0440912 1.5306905 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4584099761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715156952274E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109417 -0.000017451 -0.000057980 2 1 0.000008591 -0.000001086 -0.000003600 3 1 0.000009325 0.000002060 -0.000019602 4 6 0.000109038 0.000018104 -0.000058539 5 1 0.000009440 -0.000002182 -0.000020268 6 1 0.000008619 0.000001142 -0.000003488 7 6 0.000194763 0.000015332 0.000053956 8 1 0.000016800 -0.000002710 0.000020705 9 6 0.000195458 -0.000015503 0.000055013 10 1 0.000016723 0.000002930 0.000021406 11 6 -0.000292578 -0.000245883 0.000010034 12 1 -0.000292991 0.000161687 0.000249977 13 1 0.000246366 0.000168684 -0.000254088 14 6 -0.000292605 0.000245348 0.000010246 15 1 0.000246508 -0.000167963 -0.000253934 16 1 -0.000292875 -0.000162509 0.000250160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292991 RMS 0.000148951 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573548362 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 0.831213 1.506000 0.633107 2 1 0 0.858210 2.585371 0.603022 3 1 0 0.204879 1.117649 1.424544 4 6 0 0.833728 -1.504612 0.632971 5 1 0 0.206160 -1.117380 1.423981 6 1 0 0.862887 -2.583931 0.603072 7 6 0 1.504359 0.735444 -0.225061 8 1 0 2.121018 1.186698 -1.008631 9 6 0 1.505828 -0.732855 -0.224937 10 1 0 2.123820 -1.183005 -1.008091 11 6 0 -2.230513 -0.665593 -0.422686 12 1 0 -1.470753 -1.258396 -0.916393 13 1 0 -2.982945 -1.264633 0.070890 14 6 0 -2.231681 0.661798 -0.422561 15 1 0 -2.985165 1.259421 0.071129 16 1 0 -1.472962 1.256030 -0.916150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080127 0.000000 3 H 1.081427 1.804424 0.000000 4 C 3.010613 4.090165 2.810389 0.000000 5 H 2.810391 3.848312 2.235029 1.081428 0.000000 6 H 4.090164 5.169304 3.848309 1.080127 1.804426 7 C 1.335416 2.127312 2.134462 2.490746 2.799575 8 H 2.112073 2.479595 3.097853 3.405161 3.859152 9 C 2.490746 3.480739 2.799575 1.335415 2.134462 10 H 3.405160 4.289301 3.859152 2.112073 3.097854 11 C 3.899318 4.600114 3.538834 3.347825 3.090577 12 H 3.916872 4.744179 3.732736 2.787792 2.882581 13 H 4.747662 5.464445 4.203554 3.865296 3.467409 14 C 3.347899 3.781451 3.091346 3.899257 3.538115 15 H 3.865405 4.100315 3.468171 4.747576 4.202849 16 H 2.787814 3.083730 2.883253 3.916853 3.732123 6 7 8 9 10 6 H 0.000000 7 C 3.480739 0.000000 8 H 4.289303 1.094477 0.000000 9 C 2.127312 1.468300 2.162710 0.000000 10 H 2.479595 2.162710 2.369705 1.094477 0.000000 11 C 3.781709 3.993900 4.765515 3.742175 4.423870 12 H 3.084103 3.647552 4.346011 3.100700 3.596533 13 H 4.100510 4.921767 5.764098 4.529832 5.220144 14 C 4.600329 3.741981 4.423232 3.994131 4.766186 15 H 5.464596 4.529692 5.219604 4.921974 5.764710 16 H 4.744421 3.100493 3.595838 3.647825 4.346744 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.081027 1.805959 0.000000 14 C 1.327392 2.123682 2.125801 0.000000 15 H 2.125801 3.099684 2.524055 1.081027 0.000000 16 H 2.123682 2.514427 3.099684 1.082772 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998447 2.0449709 1.5311642 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4706296626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144396593E-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 0.000103788 0.000000158 -0.000040321 2 1 0.000008985 0.000000041 -0.000003207 3 1 0.000001383 0.000000160 -0.000009213 4 6 0.000103276 0.000000070 -0.000040654 5 1 0.000001122 -0.000000150 -0.000009427 6 1 0.000009052 -0.000000022 -0.000003138 7 6 0.000206085 0.000000365 0.000040570 8 1 0.000024989 0.000000009 0.000009535 9 6 0.000206960 -0.000000016 0.000041345 10 1 0.000025275 0.000000031 0.000009784 11 6 -0.000295616 -0.000001513 0.000002324 12 1 0.000005796 0.000001088 0.000051513 13 1 -0.000055782 0.000000961 -0.000051699 14 6 -0.000295402 0.000000961 0.000002662 15 1 -0.000055746 -0.000001052 -0.000051645 16 1 0.000005834 -0.000001091 0.000051571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295616 RMS 0.000079947 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 = 0.0005559882 Magnitude of analytic gradient = 0.0005538922 Magnitude of difference = 0.0000076843 Angle between gradients (degrees)= 0.7633 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854659348 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71042 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837490 1.506007 0.631013 2 1 0 0.864671 2.585393 0.601053 3 1 0 0.206183 1.117728 1.418569 4 6 0 0.839968 -1.504604 0.630854 5 1 0 0.207243 -1.117451 1.417830 6 1 0 0.869404 -2.583939 0.601161 7 6 0 1.516385 0.735460 -0.222636 8 1 0 2.138208 1.186718 -1.002156 9 6 0 1.517916 -0.732850 -0.222457 10 1 0 2.141253 -1.183000 -1.001410 11 6 0 -2.247984 -0.665604 -0.422875 12 1 0 -1.468908 -1.258323 -0.887240 13 1 0 -3.019918 -1.264676 0.041102 14 6 0 -2.249136 0.661776 -0.422725 15 1 0 -3.022109 1.259401 0.041387 16 1 0 -1.471085 1.255952 -0.886950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080144 0.000000 3 H 1.081459 1.804433 0.000000 4 C 3.010612 4.090180 2.810481 0.000000 5 H 2.810484 3.848427 2.235179 1.081462 0.000000 6 H 4.090179 5.169334 3.848423 1.080144 1.804437 7 C 1.335424 2.127309 2.134552 2.490758 2.799689 8 H 2.112120 2.479610 3.097965 3.405197 3.859294 9 C 2.490757 3.480752 2.799688 1.335424 2.134554 10 H 3.405196 4.289328 3.859293 2.112122 3.097969 11 C 3.917489 4.615846 3.548820 3.368933 3.101692 12 H 3.907184 4.736535 3.710567 2.774198 2.853537 13 H 4.785841 5.497873 4.240400 3.912045 3.511641 14 C 3.369028 3.800555 3.102716 3.917371 3.547828 15 H 3.912157 4.144700 3.512630 4.785690 4.239425 16 H 2.774213 3.072022 2.854427 3.907092 3.709695 6 7 8 9 10 6 H 0.000000 7 C 3.480752 0.000000 8 H 4.289329 1.094508 0.000000 9 C 2.127309 1.468311 2.162738 0.000000 10 H 2.479610 2.162739 2.369720 1.094510 0.000000 11 C 3.800889 4.021635 4.796389 3.771828 4.457331 12 H 3.072506 3.650869 4.359211 3.104702 3.612751 13 H 4.144990 4.964690 5.805513 4.576488 5.266041 14 C 4.616091 3.771553 4.456466 4.021911 4.797248 15 H 5.498042 4.576259 5.265276 4.964927 5.806294 16 H 4.736784 3.104384 3.611795 3.651166 4.360112 11 12 13 14 15 11 C 0.000000 12 H 1.083472 0.000000 13 H 1.081686 1.807621 0.000000 14 C 1.327381 2.123985 2.126137 0.000000 15 H 2.126135 3.100599 2.524077 1.081685 0.000000 16 H 2.123986 2.514277 3.100601 1.083472 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094966 2.0176525 1.5144804 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2997536045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 0.000243 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642422580E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108993 -0.000013208 -0.000042098 2 1 0.000008622 -0.000000840 -0.000002688 3 1 0.000009103 0.000001467 -0.000014557 4 6 0.000108507 0.000013982 -0.000042805 5 1 0.000009222 -0.000001618 -0.000015387 6 1 0.000008663 0.000000903 -0.000002544 7 6 0.000175679 0.000011520 0.000045408 8 1 0.000015198 -0.000001986 0.000016076 9 6 0.000176584 -0.000011839 0.000046776 10 1 0.000015122 0.000002247 0.000016958 11 6 -0.000274607 -0.000219222 0.000001346 12 1 -0.000272450 0.000143903 0.000210306 13 1 0.000229099 0.000150307 -0.000214620 14 6 -0.000274386 0.000218698 0.000001645 15 1 0.000229115 -0.000149498 -0.000214389 16 1 -0.000272465 -0.000144814 0.000210571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274607 RMS 0.000134105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543426680 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 0.837418 1.506010 0.631069 2 1 0 0.864571 2.585397 0.601079 3 1 0 0.206466 1.117737 1.418892 4 6 0 0.839898 -1.504607 0.630912 5 1 0 0.207535 -1.117458 1.418158 6 1 0 0.869302 -2.583943 0.601186 7 6 0 1.515976 0.735460 -0.222819 8 1 0 2.137477 1.186718 -1.002572 9 6 0 1.517504 -0.732851 -0.222642 10 1 0 2.140513 -1.183001 -1.001833 11 6 0 -2.247531 -0.665604 -0.422758 12 1 0 -1.467782 -1.258320 -0.884513 13 1 0 -3.020160 -1.264665 0.038555 14 6 0 -2.248683 0.661777 -0.422608 15 1 0 -3.022351 1.259391 0.038840 16 1 0 -1.469960 1.255949 -0.884222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080145 0.000000 3 H 1.081444 1.804424 0.000000 4 C 3.010618 4.090188 2.810487 0.000000 5 H 2.810489 3.848435 2.235196 1.081445 0.000000 6 H 4.090186 5.169342 3.848432 1.080145 1.804427 7 C 1.335407 2.127300 2.134518 2.490751 2.799666 8 H 2.112081 2.479575 3.097911 3.405175 3.859254 9 C 2.490750 3.480748 2.799666 1.335407 2.134518 10 H 3.405173 4.289310 3.859254 2.112081 3.097912 11 C 3.917061 4.615456 3.548813 3.368436 3.101692 12 H 3.905439 4.735084 3.708696 2.771742 2.851109 13 H 4.786295 5.498231 4.241731 3.912609 3.513259 14 C 3.368529 3.800079 3.102705 3.916944 3.547831 15 H 3.912720 4.145187 3.514238 4.786147 4.240766 16 H 2.771756 3.069786 2.851988 3.905348 3.707830 6 7 8 9 10 6 H 0.000000 7 C 3.480748 0.000000 8 H 4.289312 1.094492 0.000000 9 C 2.127299 1.468312 2.162730 0.000000 10 H 2.479574 2.162730 2.369721 1.094492 0.000000 11 C 3.800412 4.020813 4.795370 3.770949 4.456226 12 H 3.070267 3.649084 4.357757 3.102600 3.610987 13 H 4.145475 4.964408 5.804692 4.576183 5.265133 14 C 4.615699 3.770676 4.455370 4.021087 4.796222 15 H 5.498401 4.575957 5.264376 4.964644 5.805466 16 H 4.735330 3.102285 3.610042 3.649377 4.358649 11 12 13 14 15 11 C 0.000000 12 H 1.082838 0.000000 13 H 1.081036 1.806093 0.000000 14 C 1.327381 2.123660 2.125800 0.000000 15 H 2.125800 3.099699 2.524056 1.081036 0.000000 16 H 2.123660 2.514270 3.099698 1.082837 1.806093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096302 2.0184341 1.5149002 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3107659203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632366785E-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 0.000105621 0.000000096 -0.000027825 2 1 0.000009017 0.000000032 -0.000002262 3 1 0.000003353 0.000000137 -0.000006764 4 6 0.000104951 0.000000159 -0.000028248 5 1 0.000003014 -0.000000120 -0.000007042 6 1 0.000009103 -0.000000011 -0.000002170 7 6 0.000184403 0.000000312 0.000035210 8 1 0.000021328 0.000000015 0.000007670 9 6 0.000185544 0.000000000 0.000036228 10 1 0.000021702 0.000000017 0.000007994 11 6 -0.000277369 -0.000001416 -0.000005333 12 1 0.000000806 0.000000945 0.000044269 13 1 -0.000047660 0.000000880 -0.000045656 14 6 -0.000277062 0.000000872 -0.000004845 15 1 -0.000047609 -0.000000955 -0.000045577 16 1 0.000000859 -0.000000962 0.000044352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277369 RMS 0.000073944 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 = 0.0005137626 Magnitude of analytic gradient = 0.0005122964 Magnitude of difference = 0.0000065036 Angle between gradients (degrees)= 0.7076 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847997810 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97146 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844407 1.506012 0.629518 2 1 0 0.871665 2.585415 0.599586 3 1 0 0.209371 1.117812 1.414117 4 6 0 0.846832 -1.504592 0.629327 5 1 0 0.210115 -1.117517 1.413124 6 1 0 0.876476 -2.583942 0.599779 7 6 0 1.527804 0.735476 -0.220520 8 1 0 2.153590 1.186741 -0.996870 9 6 0 1.529424 -0.732847 -0.220262 10 1 0 2.156984 -1.183001 -0.995828 11 6 0 -2.265538 -0.665618 -0.423385 12 1 0 -1.468665 -1.258270 -0.856572 13 1 0 -3.055458 -1.264699 0.009114 14 6 0 -2.266665 0.661754 -0.423197 15 1 0 -3.057601 1.259367 0.009473 16 1 0 -1.470794 1.255883 -0.856204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080162 0.000000 3 H 1.081464 1.804425 0.000000 4 C 3.010604 4.090190 2.810561 0.000000 5 H 2.810564 3.848532 2.235330 1.081468 0.000000 6 H 4.090188 5.169359 3.848527 1.080161 1.804430 7 C 1.335411 2.127291 2.134592 2.490756 2.799764 8 H 2.112116 2.479575 3.097999 3.405203 3.859375 9 C 2.490755 3.480755 2.799763 1.335411 2.134595 10 H 3.405202 4.289330 3.859375 2.112119 3.098005 11 C 3.936539 4.632248 3.561210 3.391006 3.115419 12 H 3.898720 4.729847 3.690204 2.762263 2.826594 13 H 4.823970 5.531213 4.278961 3.958545 3.557650 14 C 3.391128 3.820428 3.116804 3.936333 3.559820 15 H 3.958656 4.188767 3.558957 4.823721 4.277591 16 H 2.762262 3.061714 2.827787 3.898514 3.688947 6 7 8 9 10 6 H 0.000000 7 C 3.480755 0.000000 8 H 4.289331 1.094518 0.000000 9 C 2.127290 1.468323 2.162758 0.000000 10 H 2.479576 2.162759 2.369746 1.094520 0.000000 11 C 3.820875 4.048908 4.825848 3.800988 4.489329 12 H 3.062361 3.654916 4.372471 3.109582 3.629103 13 H 4.189200 5.005968 5.844292 4.621322 5.309061 14 C 4.632532 3.800593 4.488137 4.049245 4.826976 15 H 5.531406 4.620963 5.307967 5.006245 5.845313 16 H 4.730097 3.109100 3.627772 3.655239 4.373605 11 12 13 14 15 11 C 0.000000 12 H 1.083463 0.000000 13 H 1.081632 1.807585 0.000000 14 C 1.327372 2.123937 2.126101 0.000000 15 H 2.126099 3.100523 2.524067 1.081631 0.000000 16 H 2.123939 2.514154 3.100527 1.083465 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182248 1.9906999 1.4980856 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1320158167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 0.000219 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181270274E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-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 0.000105401 -0.000009329 -0.000028362 2 1 0.000008386 -0.000000610 -0.000001907 3 1 0.000008603 0.000000960 -0.000010130 4 6 0.000104736 0.000010265 -0.000029289 5 1 0.000008712 -0.000001146 -0.000011190 6 1 0.000008446 0.000000683 -0.000001717 7 6 0.000155648 0.000008049 0.000036763 8 1 0.000013558 -0.000001343 0.000011838 9 6 0.000156876 -0.000008556 0.000038584 10 1 0.000013502 0.000001657 0.000012972 11 6 -0.000252464 -0.000197817 -0.000005056 12 1 -0.000254650 0.000129708 0.000178319 13 1 0.000215074 0.000135531 -0.000182618 14 6 -0.000251898 0.000197294 -0.000004631 15 1 0.000214915 -0.000134559 -0.000182278 16 1 -0.000254844 -0.000130788 0.000178700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254844 RMS 0.000121209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580024593 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 0.844333 1.506016 0.629562 2 1 0 0.871567 2.585419 0.599601 3 1 0 0.209605 1.117822 1.414399 4 6 0 0.846761 -1.504596 0.629372 5 1 0 0.210362 -1.117527 1.413414 6 1 0 0.876376 -2.583947 0.599792 7 6 0 1.527441 0.735476 -0.220687 8 1 0 2.152950 1.186741 -0.997245 9 6 0 1.529057 -0.732847 -0.220431 10 1 0 2.156330 -1.183002 -0.996212 11 6 0 -2.265125 -0.665618 -0.423271 12 1 0 -1.467664 -1.258269 -0.853936 13 1 0 -3.055654 -1.264689 0.006659 14 6 0 -2.266252 0.661754 -0.423082 15 1 0 -3.057798 1.259359 0.007017 16 1 0 -1.469793 1.255881 -0.853568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080163 0.000000 3 H 1.081454 1.804420 0.000000 4 C 3.010613 4.090199 2.810571 0.000000 5 H 2.810573 3.848545 2.235349 1.081456 0.000000 6 H 4.090197 5.169369 3.848540 1.080162 1.804423 7 C 1.335399 2.127283 2.134569 2.490752 2.799750 8 H 2.112088 2.479549 3.097962 3.405188 3.859349 9 C 2.490752 3.480753 2.799750 1.335399 2.134570 10 H 3.405186 4.289316 3.859348 2.112088 3.097963 11 C 3.936138 4.631884 3.561177 3.390542 3.115392 12 H 3.897098 4.728500 3.688412 2.759971 2.824262 13 H 4.824387 5.531544 4.280188 3.959062 3.559139 14 C 3.390661 3.819984 3.116762 3.935935 3.559800 15 H 3.959170 4.189212 3.560432 4.824142 4.278832 16 H 2.759968 3.059631 2.825440 3.896891 3.687165 6 7 8 9 10 6 H 0.000000 7 C 3.480753 0.000000 8 H 4.289319 1.094507 0.000000 9 C 2.127282 1.468324 2.162753 0.000000 10 H 2.479548 2.162752 2.369745 1.094507 0.000000 11 C 3.820428 4.048167 4.824942 3.800195 4.488342 12 H 3.060273 3.653310 4.371208 3.107689 3.627566 13 H 4.189643 5.005707 5.843533 4.621039 5.308220 14 C 4.632166 3.799803 4.487162 4.048500 4.826058 15 H 5.531736 4.620683 5.307137 5.005982 5.844546 16 H 4.728746 3.107212 3.626250 3.653628 4.372329 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806205 0.000000 14 C 1.327372 2.123645 2.125797 0.000000 15 H 2.125797 3.099713 2.524049 1.081046 0.000000 16 H 2.123644 2.514151 3.099712 1.082891 1.806206 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183543 1.9913982 1.4984608 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1419875562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714172971350E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104055 0.000000057 -0.000017295 2 1 0.000008778 0.000000025 -0.000001469 3 1 0.000004826 0.000000117 -0.000004619 4 6 0.000103141 0.000000234 -0.000017859 5 1 0.000004366 -0.000000092 -0.000004993 6 1 0.000008893 -0.000000001 -0.000001343 7 6 0.000161944 0.000000262 0.000029488 8 1 0.000017808 0.000000018 0.000005903 9 6 0.000163480 0.000000013 0.000030866 10 1 0.000018312 0.000000007 0.000006341 11 6 -0.000255049 -0.000001328 -0.000010759 12 1 -0.000002473 0.000000825 0.000038071 13 1 -0.000040576 0.000000803 -0.000040288 14 6 -0.000254605 0.000000782 -0.000010058 15 1 -0.000040503 -0.000000863 -0.000040175 16 1 -0.000002396 -0.000000858 0.000038189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255049 RMS 0.000067295 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 = 0.0004672665 Magnitude of analytic gradient = 0.0004662332 Magnitude of difference = 0.0000055992 Angle between gradients (degrees)= 0.6755 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860348290 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23256 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851952 1.506016 0.628538 2 1 0 0.879202 2.585434 0.598556 3 1 0 0.214046 1.117896 1.410845 4 6 0 0.854294 -1.504572 0.628296 5 1 0 0.214295 -1.117574 1.409455 6 1 0 0.884135 -2.583937 0.598883 7 6 0 1.538978 0.735491 -0.218562 8 1 0 2.167874 1.186765 -0.992404 9 6 0 1.540736 -0.732842 -0.218181 10 1 0 2.171809 -1.183009 -0.990898 11 6 0 -2.283507 -0.665635 -0.424287 12 1 0 -1.470682 -1.258240 -0.826819 13 1 0 -3.089552 -1.264716 -0.022727 14 6 0 -2.284593 0.661730 -0.424036 15 1 0 -3.091618 1.259334 -0.022248 16 1 0 -1.472730 1.255819 -0.826326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080178 0.000000 3 H 1.081464 1.804414 0.000000 4 C 3.010589 4.090190 2.810630 0.000000 5 H 2.810634 3.848627 2.235471 1.081469 0.000000 6 H 4.090187 5.169374 3.848620 1.080178 1.804421 7 C 1.335399 2.127269 2.134629 2.490752 2.799835 8 H 2.112113 2.479537 3.098030 3.405210 3.859453 9 C 2.490751 3.480754 2.799833 1.335400 2.134634 10 H 3.405209 4.289331 3.859451 2.112117 3.098037 11 C 3.956717 4.649558 3.575816 3.414314 3.131433 12 H 3.892788 4.725196 3.673073 2.753824 2.803543 13 H 4.861744 5.564230 4.318070 4.004407 3.603914 14 C 3.414476 3.841345 3.133380 3.956372 3.573801 15 H 4.004512 4.232180 3.605714 4.861338 4.316078 16 H 2.753792 3.054464 2.805204 3.892393 3.671207 6 7 8 9 10 6 H 0.000000 7 C 3.480753 0.000000 8 H 4.289333 1.094527 0.000000 9 C 2.127268 1.468335 2.162780 0.000000 10 H 2.479538 2.162781 2.369777 1.094529 0.000000 11 C 3.841968 4.076379 4.854785 3.830383 4.520903 12 H 3.055366 3.661009 4.386861 3.116909 3.646960 13 H 4.232839 5.046035 5.881374 4.664832 5.350322 14 C 4.649898 3.829798 4.519200 4.076807 4.856327 15 H 5.564454 4.664265 5.348712 5.046371 5.882770 16 H 4.725438 3.116167 3.645044 3.661365 4.388351 11 12 13 14 15 11 C 0.000000 12 H 1.083465 0.000000 13 H 1.081599 1.807580 0.000000 14 C 1.327365 2.123904 2.126076 0.000000 15 H 2.126073 3.100475 2.524052 1.081597 0.000000 16 H 2.123907 2.514060 3.100481 1.083468 1.807582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259203 1.9635515 1.4816663 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9576334636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000000 0.000199 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771602909E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099199 -0.000005960 -0.000017028 2 1 0.000007913 -0.000000408 -0.000001280 3 1 0.000007942 0.000000544 -0.000006380 4 6 0.000098229 0.000007126 -0.000018302 5 1 0.000008005 -0.000000775 -0.000007770 6 1 0.000008006 0.000000492 -0.000001022 7 6 0.000135162 0.000005062 0.000028367 8 1 0.000011859 -0.000000798 0.000008102 9 6 0.000136924 -0.000005811 0.000030888 10 1 0.000011860 0.000001186 0.000009604 11 6 -0.000227355 -0.000183386 -0.000009194 12 1 -0.000242913 0.000120128 0.000154220 13 1 0.000207620 0.000125621 -0.000158457 14 6 -0.000226261 0.000182850 -0.000008574 15 1 0.000207197 -0.000124349 -0.000157952 16 1 -0.000243386 -0.000121523 0.000154778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243386 RMS 0.000111099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575332869 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 0.851875 1.506021 0.628575 2 1 0 0.879104 2.585440 0.598566 3 1 0 0.214245 1.117907 1.411102 4 6 0 0.854220 -1.504577 0.628335 5 1 0 0.214513 -1.117585 1.409725 6 1 0 0.884033 -2.583943 0.598889 7 6 0 1.538640 0.735491 -0.218720 8 1 0 2.167289 1.186764 -0.992755 9 6 0 1.540394 -0.732843 -0.218342 10 1 0 2.171203 -1.183008 -0.991262 11 6 0 -2.283115 -0.665635 -0.424174 12 1 0 -1.469772 -1.258241 -0.824220 13 1 0 -3.089696 -1.264706 -0.025145 14 6 0 -2.284202 0.661730 -0.423922 15 1 0 -3.091762 1.259329 -0.024666 16 1 0 -1.471820 1.255817 -0.823727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081458 1.804412 0.000000 4 C 3.010599 4.090201 2.810644 0.000000 5 H 2.810646 3.848643 2.235493 1.081461 0.000000 6 H 4.090198 5.169385 3.848636 1.080179 1.804416 7 C 1.335392 2.127264 2.134615 2.490751 2.799828 8 H 2.112095 2.479519 3.098007 3.405201 3.859438 9 C 2.490750 3.480753 2.799827 1.335391 2.134616 10 H 3.405199 4.289321 3.859437 2.112095 3.098008 11 C 3.956328 4.649206 3.575761 3.413865 3.131388 12 H 3.891246 4.723920 3.671329 2.751642 2.801269 13 H 4.862125 5.564532 4.319222 4.004878 3.605315 14 C 3.414023 3.840917 3.133313 3.955986 3.573766 15 H 4.004979 4.232584 3.607092 4.861725 4.317251 16 H 2.751607 3.052484 2.802908 3.890852 3.669477 6 7 8 9 10 6 H 0.000000 7 C 3.480753 0.000000 8 H 4.289325 1.094521 0.000000 9 C 2.127263 1.468335 2.162776 0.000000 10 H 2.479518 2.162775 2.369776 1.094521 0.000000 11 C 3.841535 4.075682 4.853943 3.829635 4.519980 12 H 3.053379 3.659528 4.385734 3.115161 3.645581 13 H 4.233241 5.045767 5.880635 4.664540 5.349497 14 C 4.649543 3.829056 4.518296 4.076105 4.855468 15 H 5.564756 4.663978 5.347904 5.046100 5.882017 16 H 4.724155 3.114425 3.643687 3.659876 4.387204 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806300 0.000000 14 C 1.327366 2.123635 2.125794 0.000000 15 H 2.125795 3.099726 2.524036 1.081057 0.000000 16 H 2.123634 2.514059 3.099725 1.082935 1.806301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260407 1.9642004 1.4820165 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9669412561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\IRCofTS_butadieneandethyne.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764357586E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099662 0.000000057 -0.000008738 2 1 0.000008306 0.000000022 -0.000000838 3 1 0.000005860 0.000000106 -0.000002779 4 6 0.000098353 0.000000286 -0.000009532 5 1 0.000005210 -0.000000070 -0.000003308 6 1 0.000008466 0.000000007 -0.000000661 7 6 0.000139346 0.000000223 0.000023628 8 1 0.000014476 0.000000016 0.000004263 9 6 0.000141512 0.000000020 0.000025574 10 1 0.000015188 -0.000000001 0.000004881 11 6 -0.000229852 -0.000001315 -0.000014184 12 1 -0.000004458 0.000000761 0.000033008 13 1 -0.000034320 0.000000777 -0.000035746 14 6 -0.000229191 0.000000746 -0.000013164 15 1 -0.000034212 -0.000000818 -0.000035581 16 1 -0.000004347 -0.000000816 0.000033179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229852 RMS 0.000060207 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 = 0.0004179185 Magnitude of analytic gradient = 0.0004171256 Magnitude of difference = 0.0000051518 Angle between gradients (degrees)= 0.6986 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867833947 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49371 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49371 2 -0.04144 -11.23256 3 -0.04140 -10.97146 4 -0.04135 -10.71042 5 -0.04129 -10.44942 6 -0.04123 -10.18841 7 -0.04116 -9.92734 8 -0.04109 -9.66619 9 -0.04102 -9.40497 10 -0.04094 -9.14374 11 -0.04086 -8.88254 12 -0.04078 -8.62138 13 -0.04069 -8.36026 14 -0.04060 -8.09916 15 -0.04049 -7.83803 16 -0.04037 -7.57687 17 -0.04024 -7.31566 18 -0.04008 -7.05443 19 -0.03989 -6.79317 20 -0.03967 -6.53189 21 -0.03941 -6.27060 22 -0.03910 -6.00931 23 -0.03874 -5.74801 24 -0.03832 -5.48672 25 -0.03782 -5.22542 26 -0.03725 -4.96413 27 -0.03657 -4.70283 28 -0.03578 -4.44154 29 -0.03487 -4.18024 30 -0.03382 -3.91894 31 -0.03261 -3.65763 32 -0.03123 -3.39632 33 -0.02966 -3.13501 34 -0.02788 -2.87370 35 -0.02590 -2.61239 36 -0.02369 -2.35108 37 -0.02125 -2.08977 38 -0.01858 -1.82848 39 -0.01570 -1.56720 40 -0.01264 -1.30593 41 -0.00946 -1.04470 42 -0.00628 -0.78349 43 -0.00332 -0.52232 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00556 0.52256 48 -0.01248 0.78383 49 -0.02126 1.04510 50 -0.03114 1.30636 51 -0.04158 1.56762 52 -0.05221 1.82890 53 -0.06273 2.09017 54 -0.07289 2.35146 55 -0.08243 2.61275 56 -0.09109 2.87404 57 -0.09858 3.13531 58 -0.10460 3.39654 59 -0.10886 3.65748 60 -0.11120 3.91540 61 -0.11226 4.16576 62 -0.11300 4.42638 63 -0.11358 4.68766 64 -0.11401 4.94897 65 -0.11432 5.21030 66 -0.11452 5.47163 67 -0.11462 5.73299 -------------------------------------------------------------------------- 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 0.851875 1.506021 0.628575 2 1 0 0.879104 2.585440 0.598566 3 1 0 0.214245 1.117907 1.411102 4 6 0 0.854220 -1.504577 0.628335 5 1 0 0.214513 -1.117585 1.409725 6 1 0 0.884033 -2.583943 0.598889 7 6 0 1.538640 0.735491 -0.218720 8 1 0 2.167289 1.186764 -0.992755 9 6 0 1.540394 -0.732843 -0.218342 10 1 0 2.171203 -1.183008 -0.991262 11 6 0 -2.283115 -0.665635 -0.424174 12 1 0 -1.469772 -1.258241 -0.824220 13 1 0 -3.089696 -1.264706 -0.025145 14 6 0 -2.284202 0.661730 -0.423922 15 1 0 -3.091762 1.259329 -0.024666 16 1 0 -1.471820 1.255817 -0.823727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081458 1.804412 0.000000 4 C 3.010599 4.090201 2.810644 0.000000 5 H 2.810646 3.848643 2.235493 1.081461 0.000000 6 H 4.090198 5.169385 3.848636 1.080179 1.804416 7 C 1.335392 2.127264 2.134615 2.490751 2.799828 8 H 2.112095 2.479519 3.098007 3.405201 3.859438 9 C 2.490750 3.480753 2.799827 1.335391 2.134616 10 H 3.405199 4.289321 3.859437 2.112095 3.098008 11 C 3.956328 4.649206 3.575761 3.413865 3.131388 12 H 3.891246 4.723920 3.671329 2.751642 2.801269 13 H 4.862125 5.564532 4.319222 4.004878 3.605315 14 C 3.414023 3.840917 3.133313 3.955986 3.573766 15 H 4.004979 4.232584 3.607092 4.861725 4.317251 16 H 2.751607 3.052484 2.802908 3.890852 3.669477 6 7 8 9 10 6 H 0.000000 7 C 3.480753 0.000000 8 H 4.289325 1.094521 0.000000 9 C 2.127263 1.468335 2.162776 0.000000 10 H 2.479518 2.162775 2.369776 1.094521 0.000000 11 C 3.841535 4.075682 4.853943 3.829635 4.519980 12 H 3.053379 3.659528 4.385734 3.115161 3.645581 13 H 4.233241 5.045767 5.880635 4.664540 5.349497 14 C 4.649543 3.829056 4.518296 4.076105 4.855468 15 H 5.564756 4.663978 5.347904 5.046100 5.882017 16 H 4.724155 3.114425 3.643687 3.659876 4.387204 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806300 0.000000 14 C 1.327366 2.123635 2.125794 0.000000 15 H 2.125795 3.099726 2.524036 1.081057 0.000000 16 H 2.123634 2.514059 3.099725 1.082935 1.806301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260407 1.9642004 1.4820165 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324442 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852576 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.324450 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845148 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852576 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.114547 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862933 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.114546 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862932 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288588 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851813 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859952 0.000000 0.000000 0.000000 14 C 0.000000 4.288572 0.000000 0.000000 15 H 0.000000 0.000000 0.859953 0.000000 16 H 0.000000 0.000000 0.000000 0.851814 Mulliken charges: 1 1 C -0.324442 2 H 0.147424 3 H 0.154843 4 C -0.324450 5 H 0.154852 6 H 0.147424 7 C -0.114547 8 H 0.137067 9 C -0.114546 10 H 0.137068 11 C -0.288588 12 H 0.148187 13 H 0.140048 14 C -0.288572 15 H 0.140047 16 H 0.148186 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022176 4 C -0.022174 7 C 0.022521 9 C 0.022521 11 C -0.000353 14 C -0.000340 APT charges: 1 1 C -0.324442 2 H 0.147424 3 H 0.154843 4 C -0.324450 5 H 0.154852 6 H 0.147424 7 C -0.114547 8 H 0.137067 9 C -0.114546 10 H 0.137068 11 C -0.288588 12 H 0.148187 13 H 0.140048 14 C -0.288572 15 H 0.140047 16 H 0.148186 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022176 4 C -0.022174 7 C 0.022521 9 C 0.022521 11 C -0.000353 14 C -0.000340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0001 Z= -0.0384 Tot= 0.0949 N-N= 1.329669412561D+02 E-N=-2.239819745901D+02 KE=-2.079568998356D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.024 52.733 -15.583 -0.009 24.007 This type of calculation cannot be archived. A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 5 minutes 45.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 14:35:00 2017.