Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1408. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC p m6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45626 0.69124 -0.25405 H 1.98371 1.24751 0.51068 H 1.29244 1.24342 -1.17158 C 1.45666 -0.69051 -0.25396 H 1.29336 -1.24289 -1.17146 H 1.98425 -1.24639 0.51096 C -1.26 -0.70585 -0.2851 C -1.26041 0.70522 -0.28505 H -1.84604 -1.22329 -1.04418 H -1.84677 1.22237 -1.04408 C -0.38002 1.4102 0.50971 H -0.26672 2.48066 0.40086 H -0.06429 1.04037 1.48027 C -0.37926 -1.41039 0.50968 H -0.26539 -2.48079 0.40077 H -0.06387 -1.04047 1.48031 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456259 0.691243 -0.254047 2 1 0 1.983711 1.247514 0.510676 3 1 0 1.292442 1.243417 -1.171579 4 6 0 1.456655 -0.690507 -0.253958 5 1 0 1.293362 -1.242891 -1.171464 6 1 0 1.984247 -1.246385 0.510957 7 6 0 -1.260003 -0.705854 -0.285097 8 6 0 -1.260412 0.705224 -0.285046 9 1 0 -1.846043 -1.223292 -1.044177 10 1 0 -1.846772 1.222368 -1.044083 11 6 0 -0.380023 1.410203 0.509713 12 1 0 -0.266716 2.480656 0.400857 13 1 0 -0.064292 1.040365 1.480265 14 6 0 -0.379256 -1.410393 0.509680 15 1 0 -0.265387 -2.480787 0.400769 16 1 0 -0.063874 -1.040469 1.480311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082795 0.000000 3 H 1.083327 1.818750 0.000000 4 C 1.381750 2.149041 2.146871 0.000000 5 H 2.146873 3.083552 2.486308 1.083333 0.000000 6 H 2.149047 2.493899 3.083608 1.082797 1.818756 7 C 3.054656 3.869184 3.331739 2.716880 2.755672 8 C 2.716884 3.384019 2.755477 3.054748 3.332064 9 H 3.898070 4.815544 3.993867 3.437458 3.142045 10 H 3.437479 4.134067 3.141873 3.898207 3.994267 11 C 2.114749 2.369326 2.377330 2.893020 3.558860 12 H 2.568957 2.568486 2.536590 3.668115 4.332533 13 H 2.332767 2.275375 2.985671 2.883874 3.753418 14 C 2.892969 3.556414 3.558639 2.114698 2.377384 15 H 3.668054 4.355542 4.332298 2.568891 2.536533 16 H 2.884030 3.219885 3.753432 2.332846 2.985796 6 7 8 9 10 6 H 0.000000 7 C 3.383938 0.000000 8 C 3.869136 1.411078 0.000000 9 H 4.134017 1.089673 2.153699 0.000000 10 H 4.815558 2.153694 1.089676 2.445660 0.000000 11 C 3.556295 2.425651 1.379754 3.391030 2.144975 12 H 4.355432 3.407491 2.147104 4.278040 2.483489 13 H 3.219518 2.755995 2.158552 3.830351 3.095592 14 C 2.369187 1.379768 2.425667 2.144981 3.391049 15 H 2.568413 2.147105 3.407504 2.483473 4.278052 16 H 2.275269 2.158554 2.756018 3.095576 3.830368 11 12 13 14 15 11 C 0.000000 12 H 1.081923 0.000000 13 H 1.085559 1.811225 0.000000 14 C 2.820596 3.894197 2.654704 0.000000 15 H 3.894203 4.961443 3.688396 1.081929 0.000000 16 H 2.654770 3.688453 2.080834 1.085557 1.811225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3990636 3.8662641 2.4556319 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0467761059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860185542 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -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 -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280332 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280320 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856146 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862554 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153906 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153903 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862498 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268436 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865343 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850794 0.000000 0.000000 0.000000 14 C 0.000000 4.268430 0.000000 0.000000 15 H 0.000000 0.000000 0.865345 0.000000 16 H 0.000000 0.000000 0.000000 0.850798 Mulliken charges: 1 1 C -0.280332 2 H 0.137448 3 H 0.143855 4 C -0.280320 5 H 0.143854 6 H 0.137446 7 C -0.153906 8 C -0.153903 9 H 0.137502 10 H 0.137502 11 C -0.268436 12 H 0.134657 13 H 0.149206 14 C -0.268430 15 H 0.134655 16 H 0.149202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000971 4 C 0.000980 7 C -0.016404 8 C -0.016401 11 C 0.015427 14 C 0.015427 APT charges: 1 1 C -0.280332 2 H 0.137448 3 H 0.143855 4 C -0.280320 5 H 0.143854 6 H 0.137446 7 C -0.153906 8 C -0.153903 9 H 0.137502 10 H 0.137502 11 C -0.268436 12 H 0.134657 13 H 0.149206 14 C -0.268430 15 H 0.134655 16 H 0.149202 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000971 4 C 0.000980 7 C -0.016404 8 C -0.016401 11 C 0.015427 14 C 0.015427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0001 Z= 0.1478 Tot= 0.5518 N-N= 1.440467761059D+02 E-N=-2.461435204190D+02 KE=-2.102708469548D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 -0.003 60.151 7.642 0.002 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002441 0.000015415 -0.000001222 2 1 -0.000005004 0.000002179 0.000004330 3 1 0.000000006 0.000000219 -0.000002665 4 6 -0.000002988 -0.000016970 0.000002584 5 1 -0.000007900 0.000000284 0.000002576 6 1 0.000004860 -0.000000106 -0.000000225 7 6 -0.000005804 -0.000018812 0.000001513 8 6 -0.000008960 0.000012435 -0.000009711 9 1 0.000000257 0.000000152 -0.000001611 10 1 -0.000000320 0.000000213 -0.000000256 11 6 0.000016476 0.000002833 0.000011395 12 1 0.000003360 0.000000050 -0.000001499 13 1 -0.000004545 -0.000002650 -0.000001291 14 6 0.000003985 -0.000002643 0.000001330 15 1 0.000004340 0.000002208 -0.000001529 16 1 -0.000000204 0.000005195 -0.000003719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018812 RMS 0.000006395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499052 0.683952 -0.256271 2 1 0 2.000083 1.250190 0.519305 3 1 0 1.309031 1.246083 -1.163060 4 6 0 1.499445 -0.683195 -0.256183 5 1 0 1.309945 -1.245551 -1.162947 6 1 0 2.000623 -1.249053 0.519579 7 6 0 -1.231750 -0.711691 -0.278581 8 6 0 -1.232163 0.711074 -0.278530 9 1 0 -1.814182 -1.220633 -1.046594 10 1 0 -1.814914 1.219725 -1.046498 11 6 0 -0.370686 1.415066 0.518507 12 1 0 -0.245297 2.483849 0.408576 13 1 0 -0.024350 1.036478 1.475537 14 6 0 -0.369918 -1.415253 0.518474 15 1 0 -0.243964 -2.483970 0.408487 16 1 0 -0.023934 -1.036561 1.475587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083133 0.000000 3 H 1.083681 1.818769 0.000000 4 C 1.367146 2.142428 2.140280 0.000000 5 H 2.140281 3.087878 2.491635 1.083687 0.000000 6 H 2.142434 2.499244 3.087925 1.083135 1.818775 7 C 3.066854 3.863980 3.327274 2.731436 2.743597 8 C 2.731440 3.372624 2.743409 3.066947 3.327595 9 H 3.902508 4.806831 3.981547 3.448727 3.126392 10 H 3.448750 4.123938 3.126230 3.902650 3.981945 11 C 2.151914 2.376495 2.382787 2.915517 3.568010 12 H 2.593147 2.564353 2.533386 3.676438 4.335539 13 H 2.333278 2.249084 2.963787 2.877165 3.734916 14 C 2.915466 3.566720 3.567792 2.151865 2.382838 15 H 3.676375 4.357979 4.335303 2.593078 2.533322 16 H 2.877323 3.200055 3.734933 2.333363 2.963912 6 7 8 9 10 6 H 0.000000 7 C 3.372544 0.000000 8 C 3.863933 1.422765 0.000000 9 H 4.123887 1.089997 2.158740 0.000000 10 H 4.806847 2.158736 1.089999 2.440357 0.000000 11 C 3.566601 2.428966 1.368581 3.388234 2.138502 12 H 4.357871 3.414198 2.142137 4.278096 2.485749 13 H 3.199691 2.755148 2.154402 3.828732 3.098444 14 C 2.376361 1.368595 2.428981 2.138508 3.388253 15 H 2.564280 2.142138 3.414211 2.485733 4.278109 16 H 2.248986 2.154406 2.755172 3.098430 3.828753 11 12 13 14 15 11 C 0.000000 12 H 1.081714 0.000000 13 H 1.085902 1.811658 0.000000 14 C 2.830320 3.902641 2.654500 0.000000 15 H 3.902646 4.967819 3.685157 1.081720 0.000000 16 H 2.654565 3.685214 2.073039 1.085900 1.811659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3832760 3.8276096 2.4373931 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9255954642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.049992 0.000012 0.007907 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111878948464 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010450985 -0.002392104 -0.004163147 2 1 -0.000460156 0.000023080 0.000063370 3 1 -0.000362174 0.000022006 0.000287692 4 6 0.010445127 0.002395985 -0.004159542 5 1 -0.000370467 -0.000021688 0.000292887 6 1 -0.000450084 -0.000021246 0.000058484 7 6 0.000142234 -0.002583081 0.000623827 8 6 0.000137171 0.002576694 0.000612602 9 1 0.000234156 0.000163625 -0.000294814 10 1 0.000233414 -0.000163098 -0.000293335 11 6 -0.010070532 0.003807758 0.003834823 12 1 -0.000419288 0.000212338 0.000278933 13 1 0.000492753 -0.000066284 -0.000621684 14 6 -0.010082180 -0.003812937 0.003824955 15 1 -0.000418050 -0.000210256 0.000278823 16 1 0.000497091 0.000069207 -0.000623875 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450985 RMS 0.003363535 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 = 0.000023861 at pt 19 Maximum DWI gradient std dev = 0.034066003 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516375 0.678931 -0.263148 2 1 0 1.993448 1.252290 0.521949 3 1 0 1.302351 1.248143 -1.159899 4 6 0 1.516762 -0.678163 -0.263054 5 1 0 1.303138 -1.247623 -1.159746 6 1 0 1.994124 -1.251132 0.522150 7 6 0 -1.231194 -0.716348 -0.277203 8 6 0 -1.231604 0.715727 -0.277160 9 1 0 -1.810386 -1.218048 -1.052630 10 1 0 -1.811119 1.217146 -1.052527 11 6 0 -0.387834 1.421133 0.524245 12 1 0 -0.254626 2.488596 0.414281 13 1 0 -0.014186 1.034446 1.467291 14 6 0 -0.387073 -1.421331 0.524206 15 1 0 -0.253280 -2.488717 0.414195 16 1 0 -0.013709 -1.034490 1.467304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082921 0.000000 3 H 1.083499 1.818308 0.000000 4 C 1.357094 2.137781 2.135639 0.000000 5 H 2.135642 3.090985 2.495765 1.083502 0.000000 6 H 2.137775 2.503422 3.090989 1.082919 1.818309 7 C 3.081580 3.861670 3.325241 2.748258 2.735685 8 C 2.748261 3.365625 2.735621 3.081662 3.325449 9 H 3.910134 4.801148 3.972749 3.461911 3.115507 10 H 3.461937 4.117637 3.115475 3.910276 3.973056 11 C 2.190174 2.387261 2.392278 2.941831 3.580149 12 H 2.621114 2.567855 2.537901 3.691200 4.343215 13 H 2.337398 2.229736 2.946365 2.875922 3.720820 14 C 2.941792 3.579823 3.580007 2.190130 2.392213 15 H 3.691133 4.365149 4.343026 2.621034 2.537724 16 H 2.876010 3.186179 3.720836 2.337402 2.946337 6 7 8 9 10 6 H 0.000000 7 C 3.365656 0.000000 8 C 3.861703 1.432075 0.000000 9 H 4.117685 1.090162 2.162366 0.000000 10 H 4.801237 2.162369 1.090162 2.435194 0.000000 11 C 3.579767 2.433598 1.360807 3.387546 2.133907 12 H 4.365097 3.421038 2.139075 4.279185 2.488128 13 H 3.185980 2.754932 2.150999 3.827540 3.100295 14 C 2.387273 1.360807 2.433605 2.133906 3.387558 15 H 2.567897 2.139074 3.421045 2.488123 4.279200 16 H 2.229718 2.150997 2.754937 3.100292 3.827544 11 12 13 14 15 11 C 0.000000 12 H 1.081348 0.000000 13 H 1.085577 1.811407 0.000000 14 C 2.842464 3.913713 2.656933 0.000000 15 H 3.913712 4.977312 3.684949 1.081349 0.000000 16 H 2.656956 3.684973 2.068936 1.085579 1.811410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3605313 3.7814294 2.4150003 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7313194874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000352 0.000001 -0.000119 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109545603368 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 0.016022700 -0.003376451 -0.006362257 2 1 -0.000435156 0.000087817 0.000079391 3 1 -0.000378797 0.000084644 0.000285317 4 6 0.016021112 0.003386308 -0.006363921 5 1 -0.000380074 -0.000084129 0.000286515 6 1 -0.000433202 -0.000088811 0.000079554 7 6 0.000034420 -0.003473427 0.000853176 8 6 0.000035653 0.003472897 0.000852642 9 1 0.000277067 0.000218886 -0.000430473 10 1 0.000277467 -0.000218724 -0.000430717 11 6 -0.015321302 0.005878315 0.005790350 12 1 -0.000832756 0.000402063 0.000506152 13 1 0.000632231 -0.000051572 -0.000720942 14 6 -0.015319361 -0.005887239 0.005790926 15 1 -0.000832596 -0.000402523 0.000506351 16 1 0.000632595 0.000051946 -0.000722061 ------------------------------------------------------------------- Cartesian Forces: Max 0.016022700 RMS 0.005111454 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 = 0.000017220 at pt 45 Maximum DWI gradient std dev = 0.020776613 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.52228 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534097 0.675106 -0.270167 2 1 0 1.989614 1.254097 0.523307 3 1 0 1.298345 1.249927 -1.157645 4 6 0 1.534484 -0.674328 -0.270073 5 1 0 1.299121 -1.249407 -1.157488 6 1 0 1.990302 -1.252942 0.523503 7 6 0 -1.231177 -0.720131 -0.276237 8 6 0 -1.231586 0.719509 -0.276195 9 1 0 -1.807371 -1.215474 -1.058228 10 1 0 -1.808099 1.214574 -1.058127 11 6 0 -0.404796 1.427609 0.530480 12 1 0 -0.266905 2.494216 0.421369 13 1 0 -0.006350 1.033801 1.460032 14 6 0 -0.404034 -1.427816 0.530441 15 1 0 -0.265556 -2.494344 0.421284 16 1 0 -0.005868 -1.033838 1.460041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082741 0.000000 3 H 1.083335 1.817544 0.000000 4 C 1.349434 2.134342 2.132205 0.000000 5 H 2.132206 3.093442 2.499334 1.083336 0.000000 6 H 2.134340 2.507039 3.093447 1.082741 1.817546 7 C 3.097332 3.861391 3.325130 2.766047 2.731143 8 C 2.766046 3.361713 2.731089 3.097412 3.325325 9 H 3.919279 4.797617 3.966555 3.475920 3.108263 10 H 3.475943 4.114015 3.108239 3.919418 3.966849 11 C 2.228588 2.400699 2.404585 2.969820 3.594299 12 H 2.651602 2.576851 2.547851 3.709820 4.354301 13 H 2.344191 2.215820 2.932776 2.878392 3.710620 14 C 2.969783 3.594755 3.594167 2.228546 2.404510 15 H 3.709754 4.375730 4.354121 2.651524 2.547667 16 H 2.878473 3.177117 3.710638 2.344190 2.932733 6 7 8 9 10 6 H 0.000000 7 C 3.361755 0.000000 8 C 3.861430 1.439641 0.000000 9 H 4.114073 1.090355 2.165010 0.000000 10 H 4.797712 2.165012 1.090355 2.430049 0.000000 11 C 3.594704 2.438542 1.354884 3.387787 2.130332 12 H 4.375684 3.427609 2.137005 4.280660 2.490315 13 H 3.176933 2.755197 2.148131 3.826820 3.101629 14 C 2.400724 1.354885 2.438547 2.130332 3.387798 15 H 2.576902 2.137005 3.427615 2.490312 4.280674 16 H 2.215808 2.148129 2.755200 3.101626 3.826822 11 12 13 14 15 11 C 0.000000 12 H 1.081004 0.000000 13 H 1.085316 1.810945 0.000000 14 C 2.855425 3.925945 2.661175 0.000000 15 H 3.925943 4.988560 3.687003 1.081005 0.000000 16 H 2.661193 3.687024 2.067639 1.085317 1.810948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3351765 3.7317896 2.3908180 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4977589755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106582594946 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018582731 -0.002840054 -0.007354992 2 1 -0.000205100 0.000099223 -0.000002120 3 1 -0.000178601 0.000094347 0.000199625 4 6 0.018582345 0.002850913 -0.007355251 5 1 -0.000179598 -0.000094312 0.000199916 6 1 -0.000204095 -0.000099301 -0.000002668 7 6 -0.000421204 -0.003233407 0.000644444 8 6 -0.000420803 0.003232498 0.000643449 9 1 0.000229794 0.000234395 -0.000448329 10 1 0.000230191 -0.000234277 -0.000448516 11 6 -0.017287325 0.006994137 0.006928192 12 1 -0.001225922 0.000538353 0.000698098 13 1 0.000504185 0.000055682 -0.000663802 14 6 -0.017285615 -0.007003996 0.006927858 15 1 -0.001225665 -0.000539041 0.000698163 16 1 0.000504682 -0.000055160 -0.000664068 ------------------------------------------------------------------- Cartesian Forces: Max 0.018582731 RMS 0.005837293 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 = 0.000010754 at pt 45 Maximum DWI gradient std dev = 0.011159813 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.78345 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552092 0.672375 -0.277271 2 1 0 1.988948 1.255629 0.523271 3 1 0 1.297384 1.251425 -1.156497 4 6 0 1.552478 -0.671586 -0.277177 5 1 0 1.298151 -1.250905 -1.156337 6 1 0 1.989645 -1.254474 0.523462 7 6 0 -1.231644 -0.723127 -0.275621 8 6 0 -1.232053 0.722504 -0.275580 9 1 0 -1.805264 -1.212986 -1.063236 10 1 0 -1.805988 1.212086 -1.063137 11 6 0 -0.421495 1.434343 0.537080 12 1 0 -0.282404 2.500660 0.429860 13 1 0 -0.001220 1.034678 1.454116 14 6 0 -0.420731 -1.434560 0.537041 15 1 0 -0.281052 -2.500796 0.429776 16 1 0 -0.000733 -1.034710 1.454123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082542 0.000000 3 H 1.083149 1.816562 0.000000 4 C 1.343961 2.131990 2.129847 0.000000 5 H 2.129847 3.095318 2.502330 1.083150 0.000000 6 H 2.131988 2.510103 3.095322 1.082542 1.816564 7 C 3.113939 3.863407 3.327278 2.784599 2.730215 8 C 2.784596 3.361135 2.730169 3.114017 3.327463 9 H 3.929907 4.796573 3.963388 3.490764 3.105044 10 H 3.490784 4.113408 3.105025 3.930044 3.963671 11 C 2.266894 2.417098 2.419960 2.999087 3.610457 12 H 2.684778 2.591884 2.563756 3.732269 4.369028 13 H 2.354091 2.208180 2.923808 2.884907 3.704959 14 C 2.999051 3.611628 3.610333 2.266855 2.419879 15 H 3.732204 4.390031 4.368854 2.684702 2.563565 16 H 2.884983 3.173479 3.704977 2.354087 2.923755 6 7 8 9 10 6 H 0.000000 7 C 3.361186 0.000000 8 C 3.863450 1.445631 0.000000 9 H 4.113474 1.090568 2.166817 0.000000 10 H 4.796670 2.166819 1.090568 2.425072 0.000000 11 C 3.611581 2.443666 1.350605 3.388832 2.127655 12 H 4.389988 3.433884 2.135724 4.282476 2.492142 13 H 3.173307 2.756050 2.145751 3.826699 3.102454 14 C 2.417132 1.350606 2.443670 2.127655 3.388841 15 H 2.591942 2.135724 3.433889 2.492140 4.282489 16 H 2.208174 2.145749 2.756052 3.102452 3.826700 11 12 13 14 15 11 C 0.000000 12 H 1.080682 0.000000 13 H 1.085042 1.810322 0.000000 14 C 2.868903 3.939109 2.667237 0.000000 15 H 3.939106 5.001456 3.691497 1.080683 0.000000 16 H 2.667251 3.691516 2.069388 1.085043 1.810325 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078346 3.6792792 2.3651662 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2275186227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103400318443 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.20D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019260351 -0.002083639 -0.007594244 2 1 0.000077688 0.000093622 -0.000105418 3 1 0.000077861 0.000087319 0.000088100 4 6 0.019260426 0.002094746 -0.007594592 5 1 0.000077252 -0.000087153 0.000088313 6 1 0.000078367 -0.000093567 -0.000105747 7 6 -0.000808607 -0.002655649 0.000422183 8 6 -0.000808220 0.002654737 0.000421302 9 1 0.000155124 0.000227644 -0.000407988 10 1 0.000155502 -0.000227575 -0.000408186 11 6 -0.017519349 0.007278920 0.007298205 12 1 -0.001538341 0.000614999 0.000828501 13 1 0.000293468 0.000180486 -0.000528389 14 6 -0.017517312 -0.007288868 0.007298009 15 1 -0.001538055 -0.000615861 0.000828518 16 1 0.000293845 -0.000180162 -0.000528567 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260426 RMS 0.005979871 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 = 0.000006169 at pt 34 Maximum DWI gradient std dev = 0.007659037 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.04464 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570202 0.670433 -0.284390 2 1 0 1.991278 1.256926 0.521948 3 1 0 1.299296 1.252675 -1.156409 4 6 0 1.570588 -0.669634 -0.284296 5 1 0 1.300058 -1.252153 -1.156248 6 1 0 1.991982 -1.255769 0.522136 7 6 0 -1.232462 -0.725488 -0.275225 8 6 0 -1.232870 0.724864 -0.275184 9 1 0 -1.803986 -1.210594 -1.067615 10 1 0 -1.804705 1.209695 -1.067518 11 6 0 -0.437918 1.441114 0.543844 12 1 0 -0.300905 2.507700 0.439508 13 1 0 0.001395 1.036988 1.449600 14 6 0 -0.437152 -1.441341 0.543804 15 1 0 -0.299551 -2.507846 0.439424 16 1 0 0.001887 -1.037017 1.449605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082340 0.000000 3 H 1.082965 1.815418 0.000000 4 C 1.340067 2.130409 2.128251 0.000000 5 H 2.128251 3.096709 2.504828 1.082965 0.000000 6 H 2.130408 2.512695 3.096711 1.082340 1.815419 7 C 3.131070 3.867551 3.331578 2.803621 2.732624 8 C 2.803615 3.363576 2.732582 3.131148 3.331755 9 H 3.941680 4.797853 3.963071 3.506276 3.105586 10 H 3.506293 4.115595 3.105571 3.941816 3.963347 11 C 2.304879 2.436267 2.438090 3.029055 3.628300 12 H 2.720407 2.612535 2.585089 3.757902 4.387027 13 H 2.366904 2.206478 2.919306 2.895051 3.703664 14 C 3.029020 3.630206 3.628181 2.304843 2.438005 15 H 3.757838 4.407745 4.386857 2.720334 2.584895 16 H 2.895123 3.174965 3.703684 2.366899 2.919247 6 7 8 9 10 6 H 0.000000 7 C 3.363632 0.000000 8 C 3.867596 1.450352 0.000000 9 H 4.115668 1.090802 2.167975 0.000000 10 H 4.797952 2.167977 1.090802 2.420289 0.000000 11 C 3.630161 2.448742 1.347505 3.390353 2.125594 12 H 4.407704 3.439788 2.134911 4.284434 2.493463 13 H 3.174801 2.757489 2.143761 3.827191 3.102855 14 C 2.436309 1.347506 2.448745 2.125594 3.390362 15 H 2.612597 2.134911 3.439792 2.493462 4.284446 16 H 2.206475 2.143760 2.757490 3.102854 3.827192 11 12 13 14 15 11 C 0.000000 12 H 1.080399 0.000000 13 H 1.084761 1.809603 0.000000 14 C 2.882455 3.952766 2.674865 0.000000 15 H 3.952763 5.015546 3.698226 1.080400 0.000000 16 H 2.674877 3.698242 2.074005 1.084762 1.809605 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2796922 3.6249837 2.3386386 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9306067248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100220299223 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=2.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018870867 -0.001442599 -0.007404579 2 1 0.000331096 0.000082058 -0.000196760 3 1 0.000309503 0.000074411 -0.000014558 4 6 0.018871205 0.001453388 -0.007404882 5 1 0.000309103 -0.000074153 -0.000014402 6 1 0.000331592 -0.000081854 -0.000196983 7 6 -0.001064679 -0.002058811 0.000275521 8 6 -0.001064247 0.002057908 0.000274715 9 1 0.000082441 0.000211411 -0.000345717 10 1 0.000082787 -0.000211383 -0.000345903 11 6 -0.016868037 0.007035280 0.007168658 12 1 -0.001750709 0.000638297 0.000896174 13 1 0.000087552 0.000288614 -0.000377923 14 6 -0.016865933 -0.007044833 0.007168519 15 1 -0.001750420 -0.000639279 0.000896162 16 1 0.000087882 -0.000288453 -0.000378041 ------------------------------------------------------------------- Cartesian Forces: Max 0.018871205 RMS 0.005805428 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= -0.0001512198 Current lowest Hessian eigenvalue = 0.0000209881 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005492556 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.30586 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588334 0.669041 -0.291479 2 1 0 1.996282 1.258029 0.519513 3 1 0 1.303739 1.253716 -1.157271 4 6 0 1.588721 -0.668231 -0.291385 5 1 0 1.304497 -1.253190 -1.157108 6 1 0 1.996991 -1.256869 0.519699 7 6 0 -1.233537 -0.727348 -0.274948 8 6 0 -1.233945 0.726724 -0.274908 9 1 0 -1.803423 -1.208294 -1.071388 10 1 0 -1.804139 1.207396 -1.071294 11 6 0 -0.454078 1.447769 0.550635 12 1 0 -0.322047 2.515102 0.450027 13 1 0 0.001823 1.040564 1.446412 14 6 0 -0.453310 -1.448005 0.550595 15 1 0 -0.320689 -2.515261 0.449942 16 1 0 0.002317 -1.040592 1.446417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082145 0.000000 3 H 1.082791 1.814177 0.000000 4 C 1.337272 2.129352 2.127170 0.000000 5 H 2.127170 3.097717 2.506906 1.082791 0.000000 6 H 2.129351 2.514899 3.097719 1.082145 1.814178 7 C 3.148513 3.873580 3.337796 2.822925 2.737944 8 C 2.822917 3.368643 2.737906 3.148589 3.337967 9 H 3.954322 4.801196 3.965265 3.522316 3.109426 10 H 3.522330 4.120246 3.109412 3.954457 3.965535 11 C 2.342439 2.457893 2.458561 3.059327 3.647486 12 H 2.758139 2.638126 2.611069 3.786071 4.407784 13 H 2.382291 2.210046 2.918833 2.908293 3.706291 14 C 3.059294 3.650218 3.647372 2.342406 2.458473 15 H 3.786007 4.428421 4.407617 2.758067 2.610874 16 H 2.908363 3.180991 3.706310 2.382286 2.918769 6 7 8 9 10 6 H 0.000000 7 C 3.368704 0.000000 8 C 3.873627 1.454072 0.000000 9 H 4.120324 1.091053 2.168636 0.000000 10 H 4.801296 2.168637 1.091053 2.415690 0.000000 11 C 3.650173 2.453625 1.345221 3.392103 2.123934 12 H 4.428381 3.445270 2.134335 4.286358 2.494215 13 H 3.180833 2.759476 2.142092 3.828263 3.102929 14 C 2.457939 1.345221 2.453627 2.123934 3.392110 15 H 2.638192 2.134336 3.445273 2.494215 4.286369 16 H 2.210047 2.142091 2.759476 3.102928 3.828263 11 12 13 14 15 11 C 0.000000 12 H 1.080164 0.000000 13 H 1.084471 1.808850 0.000000 14 C 2.895774 3.966555 2.683768 0.000000 15 H 3.966553 5.030364 3.706867 1.080165 0.000000 16 H 2.683778 3.706881 2.081156 1.084472 1.808851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516170 3.5697276 2.3116732 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6155970738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971600558276E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-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 0.017910306 -0.000980442 -0.006984606 2 1 0.000524488 0.000069512 -0.000262878 3 1 0.000484240 0.000060779 -0.000095021 4 6 0.017910740 0.000990617 -0.006984853 5 1 0.000483971 -0.000060452 -0.000094899 6 1 0.000524871 -0.000069199 -0.000263030 7 6 -0.001210650 -0.001551032 0.000204843 8 6 -0.001210180 0.001550159 0.000204106 9 1 0.000023193 0.000192074 -0.000281371 10 1 0.000023506 -0.000192079 -0.000281542 11 6 -0.015791706 0.006498662 0.006752438 12 1 -0.001863865 0.000620365 0.000909917 13 1 -0.000077979 0.000366442 -0.000242621 14 6 -0.015789668 -0.006507584 0.006752333 15 1 -0.001863594 -0.000621411 0.000909889 16 1 -0.000077673 -0.000366409 -0.000242706 ------------------------------------------------------------------- Cartesian Forces: Max 0.017910740 RMS 0.005466893 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004118974 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56710 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606448 0.668022 -0.298511 2 1 0 2.003583 1.258975 0.516164 3 1 0 1.310309 1.254583 -1.158942 4 6 0 1.606835 -0.667202 -0.298418 5 1 0 1.311064 -1.254054 -1.158778 6 1 0 2.004296 -1.257810 0.516348 7 6 0 -1.234814 -0.728818 -0.274719 8 6 0 -1.235222 0.728192 -0.274680 9 1 0 -1.803456 -1.206076 -1.074622 10 1 0 -1.804168 1.205177 -1.074529 11 6 0 -0.470001 1.454211 0.557368 12 1 0 -0.345385 2.522652 0.461131 13 1 0 0.000426 1.045199 1.444409 14 6 0 -0.469231 -1.454456 0.557328 15 1 0 -0.344023 -2.522823 0.461047 16 1 0 0.000924 -1.045227 1.444414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081960 0.000000 3 H 1.082633 1.812906 0.000000 4 C 1.335225 2.128641 2.126427 0.000000 5 H 2.126426 3.098440 2.508638 1.082633 0.000000 6 H 2.128640 2.516784 3.098441 1.081960 1.812908 7 C 3.166149 3.881241 3.345651 2.842416 2.745711 8 C 2.842407 3.375947 2.745675 3.166224 3.345819 9 H 3.967624 4.806310 3.969570 3.538780 3.116026 10 H 3.538791 4.127005 3.116012 3.967757 3.969835 11 C 2.379551 2.481619 2.480942 3.089662 3.667704 12 H 2.797562 2.667875 2.640825 3.816182 4.430738 13 H 2.399863 2.218102 2.921827 2.924092 3.712267 14 C 3.089630 3.671404 3.667593 2.379520 2.480853 15 H 3.816119 4.451549 4.430573 2.797492 2.640629 16 H 2.924161 3.190867 3.712287 2.399857 2.921760 6 7 8 9 10 6 H 0.000000 7 C 3.376012 0.000000 8 C 3.881289 1.457010 0.000000 9 H 4.127086 1.091317 2.168914 0.000000 10 H 4.806412 2.168916 1.091317 2.411253 0.000000 11 C 3.671360 2.458236 1.343492 3.393910 2.122524 12 H 4.451509 3.450307 2.133849 4.288114 2.494402 13 H 3.190712 2.761948 2.140698 3.829849 3.102773 14 C 2.481670 1.343492 2.458238 2.122524 3.393916 15 H 2.667944 2.133850 3.450309 2.494403 4.288123 16 H 2.218107 2.140696 2.761948 3.102773 3.829849 11 12 13 14 15 11 C 0.000000 12 H 1.079979 0.000000 13 H 1.084175 1.808117 0.000000 14 C 2.908668 3.980198 2.693653 0.000000 15 H 3.980195 5.045475 3.717046 1.079979 0.000000 16 H 2.693661 3.717059 2.090425 1.084175 1.808118 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2241875 3.5140851 2.2845652 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2891488915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942816579914E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 0.016669637 -0.000665162 -0.006452272 2 1 0.000655004 0.000057660 -0.000302703 3 1 0.000598203 0.000048301 -0.000151087 4 6 0.016670073 0.000674581 -0.006452456 5 1 0.000598014 -0.000047933 -0.000150986 6 1 0.000655310 -0.000057274 -0.000302811 7 6 -0.001286179 -0.001149737 0.000185345 8 6 -0.001285692 0.001148899 0.000184677 9 1 -0.000020268 0.000172478 -0.000224161 10 1 -0.000019989 -0.000172505 -0.000224316 11 6 -0.014531258 0.005828675 0.006196233 12 1 -0.001890110 0.000574100 0.000882649 13 1 -0.000196900 0.000412405 -0.000133404 14 6 -0.014529366 -0.005836862 0.006196145 15 1 -0.001889870 -0.000575165 0.000882613 16 1 -0.000196609 -0.000412461 -0.000133466 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670073 RMS 0.005051460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252514 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 = 1.82837 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.624535 0.667262 -0.305476 2 1 0 2.012828 1.259787 0.512087 3 1 0 1.318614 1.255308 -1.161283 4 6 0 1.624923 -0.666431 -0.305383 5 1 0 1.319367 -1.254774 -1.161118 6 1 0 2.013545 -1.258616 0.512270 7 6 0 -1.236271 -0.729982 -0.274492 8 6 0 -1.236678 0.729355 -0.274454 9 1 0 -1.803973 -1.203925 -1.077399 10 1 0 -1.804681 1.203026 -1.077308 11 6 0 -0.485716 1.460388 0.564001 12 1 0 -0.370456 2.530160 0.472569 13 1 0 -0.002469 1.050678 1.443429 14 6 0 -0.484943 -1.460641 0.563961 15 1 0 -0.369092 -2.530346 0.472484 16 1 0 -0.001967 -1.050707 1.443432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081789 0.000000 3 H 1.082493 1.811662 0.000000 4 C 1.333693 2.128155 2.125905 0.000000 5 H 2.125904 3.098954 2.510082 1.082493 0.000000 6 H 2.128155 2.518403 3.098955 1.081789 1.811663 7 C 3.183939 3.890313 3.354879 2.862067 2.755504 8 C 2.862056 3.385158 2.755469 3.184013 3.355042 9 H 3.981441 4.812931 3.975602 3.555591 3.124875 10 H 3.555600 4.135550 3.124861 3.981573 3.975862 11 C 2.416237 2.507121 2.504849 3.119933 3.688693 12 H 2.838263 2.701010 2.673515 3.847720 4.455352 13 H 2.419260 2.229921 2.927739 2.941974 3.721024 14 C 3.119902 3.693546 3.688586 2.416209 2.504758 15 H 3.847657 4.476630 4.455190 2.838195 2.673319 16 H 2.942041 3.203932 3.721045 2.419255 2.927670 6 7 8 9 10 6 H 0.000000 7 C 3.385226 0.000000 8 C 3.890362 1.459337 0.000000 9 H 4.135635 1.091589 2.168898 0.000000 10 H 4.813033 2.168899 1.091589 2.406951 0.000000 11 C 3.693503 2.462544 1.342147 3.395667 2.121273 12 H 4.476591 3.454890 2.133374 4.289611 2.494075 13 H 3.203781 2.764827 2.139542 3.831869 3.102466 14 C 2.507176 1.342147 2.462545 2.121273 3.395673 15 H 2.701081 2.133374 3.454892 2.494076 4.289620 16 H 2.229928 2.139541 2.764827 3.102465 3.831869 11 12 13 14 15 11 C 0.000000 12 H 1.079842 0.000000 13 H 1.083874 1.807443 0.000000 14 C 2.921029 3.993489 2.704250 0.000000 15 H 3.993486 5.060507 3.728389 1.079842 0.000000 16 H 2.704257 3.728400 2.101385 1.083874 1.807444 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977557 3.4584177 2.2574943 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9560122147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916163225157E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015315680 -0.000453032 -0.005876006 2 1 0.000731601 0.000046898 -0.000320552 3 1 0.000659963 0.000037541 -0.000185547 4 6 0.015316075 0.000461647 -0.005876134 5 1 0.000659826 -0.000037154 -0.000185461 6 1 0.000731851 -0.000046471 -0.000320629 7 6 -0.001322817 -0.000843728 0.000194439 8 6 -0.001322339 0.000842925 0.000193841 9 1 -0.000049448 0.000153678 -0.000177091 10 1 -0.000049203 -0.000153720 -0.000177228 11 6 -0.013214781 0.005120950 0.005588785 12 1 -0.001846321 0.000510876 0.000827223 13 1 -0.000275587 0.000430364 -0.000050742 14 6 -0.013213068 -0.005128374 0.005588706 15 1 -0.001846119 -0.000511918 0.000827187 16 1 -0.000275314 -0.000430482 -0.000050790 ------------------------------------------------------------------- Cartesian Forces: Max 0.015316075 RMS 0.004608429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002727266 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.08965 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642613 0.666681 -0.312371 2 1 0 2.023724 1.260482 0.507437 3 1 0 1.328323 1.255913 -1.164166 4 6 0 1.643001 -0.665840 -0.312278 5 1 0 1.329074 -1.255373 -1.164000 6 1 0 2.024445 -1.259305 0.507619 7 6 0 -1.237908 -0.730906 -0.274236 8 6 0 -1.238314 0.730278 -0.274198 9 1 0 -1.804874 -1.201833 -1.079808 10 1 0 -1.805579 1.200933 -1.079719 11 6 0 -0.501253 1.466269 0.570513 12 1 0 -0.396807 2.537475 0.484128 13 1 0 -0.006609 1.056798 1.443321 14 6 0 -0.500479 -1.466531 0.570473 15 1 0 -0.395440 -2.537676 0.484042 16 1 0 -0.006103 -1.056829 1.443324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081634 0.000000 3 H 1.082371 1.810486 0.000000 4 C 1.332521 2.127816 2.125528 0.000000 5 H 2.125528 3.099317 2.511285 1.082371 0.000000 6 H 2.127816 2.519787 3.099317 1.081633 1.810487 7 C 3.201891 3.900626 3.365258 2.881895 2.766974 8 C 2.881882 3.396022 2.766941 3.201964 3.365418 9 H 3.995681 4.820841 3.983033 3.572706 3.135536 10 H 3.572713 4.145621 3.135521 3.995812 3.983289 11 C 2.452547 2.534134 2.529962 3.150085 3.710251 12 H 2.879847 2.736828 2.708385 3.880246 4.481148 13 H 2.440200 2.244909 2.936099 2.961558 3.732064 14 C 3.150055 3.716473 3.710146 2.452521 2.529871 15 H 3.880185 4.503211 4.480989 2.879780 2.708190 16 H 2.961623 3.219629 3.732086 2.440195 2.936027 6 7 8 9 10 6 H 0.000000 7 C 3.396093 0.000000 8 C 3.900677 1.461184 0.000000 9 H 4.145709 1.091865 2.168652 0.000000 10 H 4.820944 2.168653 1.091865 2.402767 0.000000 11 C 3.716431 2.466544 1.341074 3.397316 2.120126 12 H 4.503172 3.459029 2.132875 4.290801 2.493311 13 H 3.219480 2.768029 2.138594 3.834234 3.102063 14 C 2.534193 1.341074 2.466545 2.120127 3.397320 15 H 2.736902 2.132875 3.459031 2.493312 4.290809 16 H 2.244920 2.138593 2.768028 3.102063 3.834233 11 12 13 14 15 11 C 0.000000 12 H 1.079747 0.000000 13 H 1.083574 1.806851 0.000000 14 C 2.932800 4.006279 2.715320 0.000000 15 H 4.006276 5.075152 3.740541 1.079748 0.000000 16 H 2.715325 3.740552 2.113627 1.083574 1.806852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725253 3.4029337 2.2305603 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6194166421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891772668607E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013942707 -0.000309754 -0.005294900 2 1 0.000766386 0.000037318 -0.000322016 3 1 0.000681605 0.000028579 -0.000202819 4 6 0.013943041 0.000317565 -0.005294977 5 1 0.000681501 -0.000028191 -0.000202745 6 1 0.000766590 -0.000036872 -0.000322072 7 6 -0.001340689 -0.000615235 0.000216803 8 6 -0.001340243 0.000614460 0.000216276 9 1 -0.000067119 0.000135951 -0.000140084 10 1 -0.000066906 -0.000136000 -0.000140204 11 6 -0.011910641 0.004427728 0.004979586 12 1 -0.001749897 0.000439694 0.000754489 13 1 -0.000323864 0.000425901 0.000009368 14 6 -0.011909130 -0.004434403 0.004979512 15 1 -0.001749734 -0.000440681 0.000754454 16 1 -0.000323607 -0.000426057 0.000009330 ------------------------------------------------------------------- Cartesian Forces: Max 0.013943041 RMS 0.004165277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442396 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 = 2.35094 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660709 0.666229 -0.319197 2 1 0 2.036045 1.261072 0.502335 3 1 0 1.339168 1.256417 -1.167483 4 6 0 1.661097 -0.665379 -0.319104 5 1 0 1.339918 -1.255871 -1.167315 6 1 0 2.036769 -1.259888 0.502516 7 6 0 -1.239742 -0.731641 -0.273929 8 6 0 -1.240148 0.731012 -0.273892 9 1 0 -1.806078 -1.199796 -1.081931 10 1 0 -1.806780 1.198896 -1.081845 11 6 0 -0.516639 1.471838 0.576898 12 1 0 -0.424006 2.544473 0.495631 13 1 0 -0.011823 1.063368 1.443965 14 6 0 -0.515862 -1.472109 0.576857 15 1 0 -0.422637 -2.544689 0.495545 16 1 0 -0.011313 -1.063402 1.443967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081495 0.000000 3 H 1.082266 1.809406 0.000000 4 C 1.331608 2.127572 2.125249 0.000000 5 H 2.125248 3.099569 2.512288 1.082266 0.000000 6 H 2.127571 2.520960 3.099570 1.081495 1.809407 7 C 3.220047 3.912068 3.376624 2.901947 2.779856 8 C 2.901933 3.408362 2.779824 3.220120 3.376781 9 H 4.010290 4.829874 3.991601 3.590099 3.147654 10 H 3.590104 4.157018 3.147639 4.010419 3.991853 11 C 2.488541 2.562455 2.556030 3.180102 3.732222 12 H 2.921949 2.774711 2.744781 3.913387 4.507709 13 H 2.462483 2.262635 2.946541 2.982556 3.744978 14 C 3.180073 3.740062 3.732119 2.488516 2.555938 15 H 3.913327 4.530892 4.507552 2.921884 2.744586 16 H 2.982621 3.237518 3.745000 2.462478 2.946467 6 7 8 9 10 6 H 0.000000 7 C 3.408436 0.000000 8 C 3.912119 1.462653 0.000000 9 H 4.157109 1.092142 2.168231 0.000000 10 H 4.829978 2.168232 1.092142 2.398692 0.000000 11 C 3.740020 2.470244 1.340199 3.398824 2.119054 12 H 4.530853 3.462740 2.132345 4.291664 2.492202 13 H 3.237372 2.771462 2.137820 3.836850 3.101605 14 C 2.562517 1.340199 2.470245 2.119054 3.398827 15 H 2.774787 2.132345 3.462741 2.492203 4.291671 16 H 2.262648 2.137819 2.771461 3.101604 3.836850 11 12 13 14 15 11 C 0.000000 12 H 1.079690 0.000000 13 H 1.083278 1.806351 0.000000 14 C 2.943948 4.018454 2.726642 0.000000 15 H 4.018451 5.089163 3.753179 1.079690 0.000000 16 H 2.726647 3.753188 2.126770 1.083278 1.806352 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486133 3.3477377 2.2038120 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2814907345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869666798204E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012603239 -0.000211992 -0.004730862 2 1 0.000770607 0.000028972 -0.000312236 3 1 0.000674579 0.000021314 -0.000207239 4 6 0.012603511 0.000219028 -0.004730897 5 1 0.000674499 -0.000020939 -0.000207175 6 1 0.000770773 -0.000028527 -0.000312276 7 6 -0.001351120 -0.000447021 0.000243015 8 6 -0.001350717 0.000446267 0.000242558 9 1 -0.000076108 0.000119270 -0.000111774 10 1 -0.000075924 -0.000119321 -0.000111877 11 6 -0.010655002 0.003774731 0.004394664 12 1 -0.001616720 0.000367254 0.000672793 13 1 -0.000350781 0.000404633 0.000051991 14 6 -0.010653695 -0.003780691 0.004394595 15 1 -0.001616596 -0.000368166 0.000672763 16 1 -0.000350544 -0.000404813 0.000051958 ------------------------------------------------------------------- Cartesian Forces: Max 0.012603511 RMS 0.003737029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002326799 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 = 2.61223 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.678857 0.665872 -0.325957 2 1 0 2.049624 1.261565 0.496872 3 1 0 1.350944 1.256837 -1.171142 4 6 0 1.679245 -0.665012 -0.325865 5 1 0 1.351692 -1.256285 -1.170974 6 1 0 2.050351 -1.260373 0.497051 7 6 0 -1.241804 -0.732226 -0.273557 8 6 0 -1.242209 0.731597 -0.273521 9 1 0 -1.807520 -1.197816 -1.083845 10 1 0 -1.808219 1.196915 -1.083760 11 6 0 -0.531893 1.477082 0.583154 12 1 0 -0.451647 2.551057 0.506935 13 1 0 -0.018012 1.070211 1.445276 14 6 0 -0.531115 -1.477361 0.583114 15 1 0 -0.450275 -2.551289 0.506848 16 1 0 -0.017499 -1.070247 1.445278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.082175 1.808437 0.000000 4 C 1.330884 2.127386 2.125036 0.000000 5 H 2.125036 3.099739 2.513122 1.082176 0.000000 6 H 2.127386 2.521938 3.099740 1.081372 1.808438 7 C 3.238469 3.924572 3.388860 2.922290 2.793961 8 C 2.922276 3.422067 2.793930 3.238541 3.389014 9 H 4.025239 4.839915 4.001104 3.607762 3.160954 10 H 3.607765 4.169596 3.160939 4.025367 4.001354 11 C 2.524274 2.591935 2.582854 3.209986 3.754484 12 H 2.964233 2.814117 2.782136 3.946816 4.534674 13 H 2.485986 2.282807 2.958803 3.004766 3.759446 14 C 3.209959 3.764222 3.754384 2.524252 2.582762 15 H 3.946757 4.559326 4.534519 2.964171 2.781943 16 H 3.004831 3.257272 3.759470 2.485981 2.958727 6 7 8 9 10 6 H 0.000000 7 C 3.422142 0.000000 8 C 3.924624 1.463823 0.000000 9 H 4.169690 1.092417 2.167680 0.000000 10 H 4.840019 2.167680 1.092417 2.394731 0.000000 11 C 3.764181 2.473655 1.339474 3.400175 2.118043 12 H 4.559286 3.466045 2.131792 4.292205 2.490843 13 H 3.257127 2.775038 2.137190 3.839627 3.101115 14 C 2.591999 1.339474 2.473656 2.118043 3.400178 15 H 2.814195 2.131792 3.466045 2.490844 4.292210 16 H 2.282823 2.137189 2.775037 3.101115 3.839627 11 12 13 14 15 11 C 0.000000 12 H 1.079663 0.000000 13 H 1.082992 1.805943 0.000000 14 C 2.954443 4.029922 2.738014 0.000000 15 H 4.029920 5.102346 3.766001 1.079663 0.000000 16 H 2.738019 3.766009 2.140459 1.082992 1.805943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260920 3.2928694 2.1772686 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9436166341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849797616209E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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 0.011325948 -0.000144580 -0.004195776 2 1 0.000753315 0.000021891 -0.000295268 3 1 0.000648168 0.000015578 -0.000202513 4 6 0.011326164 0.000150883 -0.004195776 5 1 0.000648104 -0.000015222 -0.000202457 6 1 0.000753449 -0.000021457 -0.000295295 7 6 -0.001359365 -0.000324503 0.000267538 8 6 -0.001359010 0.000323761 0.000267150 9 1 -0.000078968 0.000103515 -0.000090491 10 1 -0.000078812 -0.000103565 -0.000090579 11 6 -0.009466577 0.003172852 0.003846892 12 1 -0.001460451 0.000298205 0.000588210 13 1 -0.000363173 0.000371491 0.000081691 14 6 -0.009465471 -0.003178137 0.003846827 15 1 -0.001460362 -0.000299028 0.000588186 16 1 -0.000362960 -0.000371684 0.000081661 ------------------------------------------------------------------- Cartesian Forces: Max 0.011326164 RMS 0.003331690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320557 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87353 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697094 0.665586 -0.332656 2 1 0 2.064342 1.261968 0.491112 3 1 0 1.363494 1.257188 -1.175066 4 6 0 1.697482 -0.664716 -0.332563 5 1 0 1.364241 -1.256629 -1.174897 6 1 0 2.065071 -1.260767 0.491292 7 6 0 -1.244135 -0.732693 -0.273109 8 6 0 -1.244540 0.732062 -0.273073 9 1 0 -1.809148 -1.195901 -1.085613 10 1 0 -1.809844 1.194999 -1.085530 11 6 0 -0.547029 1.481983 0.589283 12 1 0 -0.479348 2.557152 0.517917 13 1 0 -0.025134 1.077156 1.447200 14 6 0 -0.546249 -1.482271 0.589242 15 1 0 -0.477974 -2.557399 0.517829 16 1 0 -0.024616 -1.077196 1.447202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081266 0.000000 3 H 1.082098 1.807585 0.000000 4 C 1.330302 2.127237 2.124870 0.000000 5 H 2.124870 3.099848 2.513817 1.082099 0.000000 6 H 2.127237 2.522735 3.099848 1.081266 1.807585 7 C 3.257232 3.938112 3.401894 2.943003 2.809156 8 C 2.942988 3.437074 2.809126 3.257303 3.402046 9 H 4.040521 4.850888 4.011397 3.625700 3.175226 10 H 3.625701 4.183253 3.175210 4.040648 4.011643 11 C 2.559797 2.622461 2.610280 3.239745 3.776940 12 H 3.006392 2.854572 2.819959 3.980244 4.561728 13 H 2.510646 2.305249 2.972706 3.028049 3.775223 14 C 3.239718 3.788887 3.776842 2.559776 2.610187 15 H 3.980186 4.588208 4.561576 3.006331 2.819767 16 H 3.028113 3.278649 3.775247 2.510642 2.972629 6 7 8 9 10 6 H 0.000000 7 C 3.437152 0.000000 8 C 3.938166 1.464755 0.000000 9 H 4.183349 1.092687 2.167036 0.000000 10 H 4.850991 2.167037 1.092687 2.390900 0.000000 11 C 3.788845 2.476786 1.338866 3.401365 2.117087 12 H 4.588168 3.468963 2.131229 4.292446 2.489322 13 H 3.278506 2.778665 2.136675 3.842478 3.100612 14 C 2.622528 1.338866 2.476786 2.117088 3.401368 15 H 2.854652 2.131230 3.468964 2.489323 4.292450 16 H 2.305267 2.136674 2.778664 3.100612 3.842477 11 12 13 14 15 11 C 0.000000 12 H 1.079659 0.000000 13 H 1.082719 1.805621 0.000000 14 C 2.964254 4.040607 2.749239 0.000000 15 H 4.040604 5.114552 3.778728 1.079659 0.000000 16 H 2.749243 3.778735 2.154352 1.082719 1.805621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050170 3.2383309 2.1509340 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6067044739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832071941777E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010125798 -0.000097713 -0.003695773 2 1 0.000721327 0.000016064 -0.000274060 3 1 0.000609368 0.000011152 -0.000191561 4 6 0.010125967 0.000103333 -0.003695745 5 1 0.000609318 -0.000010821 -0.000191512 6 1 0.000721433 -0.000015650 -0.000274077 7 6 -0.001367010 -0.000235805 0.000287026 8 6 -0.001366704 0.000235069 0.000286703 9 1 -0.000077722 0.000088592 -0.000074563 10 1 -0.000077590 -0.000088639 -0.000074637 11 6 -0.008354695 0.002625622 0.003342173 12 1 -0.001292387 0.000235525 0.000505074 13 1 -0.000365589 0.000330561 0.000101906 14 6 -0.008353784 -0.002630280 0.003342113 15 1 -0.001292329 -0.000236252 0.000505056 16 1 -0.000365401 -0.000330759 0.000101879 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125967 RMS 0.002953354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372313 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13483 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.715456 0.665356 -0.339293 2 1 0 2.080113 1.262289 0.485107 3 1 0 1.376700 1.257481 -1.179190 4 6 0 1.715845 -0.664475 -0.339200 5 1 0 1.377446 -1.256915 -1.179020 6 1 0 2.080844 -1.261080 0.485286 7 6 0 -1.246785 -0.733066 -0.272578 8 6 0 -1.247189 0.732433 -0.272543 9 1 0 -1.810926 -1.194066 -1.087290 10 1 0 -1.811620 1.193163 -1.087208 11 6 0 -0.562050 1.486519 0.595284 12 1 0 -0.506749 2.562702 0.528477 13 1 0 -0.033181 1.084035 1.449703 14 6 0 -0.561269 -1.486815 0.595243 15 1 0 -0.505374 -2.562964 0.528390 16 1 0 -0.032659 -1.084079 1.449704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081175 0.000000 3 H 1.082033 1.806847 0.000000 4 C 1.329831 2.127109 2.124739 0.000000 5 H 2.124739 3.099911 2.514396 1.082033 0.000000 6 H 2.127109 2.523369 3.099911 1.081175 1.806848 7 C 3.276416 3.952693 3.415684 2.964173 2.825357 8 C 2.964156 3.453364 2.825328 3.276487 3.415833 9 H 4.056146 4.862746 4.022374 3.643929 3.190311 10 H 3.643929 4.197920 3.190294 4.056271 4.022617 11 C 2.595144 2.653949 2.638175 3.269379 3.799504 12 H 3.048137 2.895654 2.857815 4.013410 4.588596 13 H 2.536440 2.329857 2.988130 3.052302 3.792109 14 C 3.269353 3.814001 3.799407 2.595125 2.638082 15 H 4.013354 4.617270 4.588445 3.048079 2.857625 16 H 3.052366 3.301469 3.792134 2.536436 2.988052 6 7 8 9 10 6 H 0.000000 7 C 3.453443 0.000000 8 C 3.952746 1.465499 0.000000 9 H 4.198019 1.092947 2.166337 0.000000 10 H 4.862850 2.166337 1.092947 2.387229 0.000000 11 C 3.813959 2.479638 1.338351 3.402394 2.116191 12 H 4.617229 3.471517 2.130673 4.292423 2.487723 13 H 3.301327 2.782254 2.136251 3.845316 3.100108 14 C 2.654017 1.338351 2.479638 2.116191 3.402396 15 H 2.895735 2.130673 3.471517 2.487724 4.292427 16 H 2.329877 2.136251 2.782253 3.100108 3.845316 11 12 13 14 15 11 C 0.000000 12 H 1.079672 0.000000 13 H 1.082464 1.805375 0.000000 14 C 2.973334 4.050434 2.760117 0.000000 15 H 4.050433 5.125667 3.791093 1.079672 0.000000 16 H 2.760120 3.791099 2.168114 1.082464 1.805375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854423 3.1841066 2.1248073 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2713967617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816367204534E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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 0.009009790 -0.000065001 -0.003233658 2 1 0.000679633 0.000011419 -0.000250672 3 1 0.000563267 0.000007804 -0.000176614 4 6 0.009009918 0.000069990 -0.003233609 5 1 0.000563229 -0.000007500 -0.000176572 6 1 0.000679715 -0.000011030 -0.000250682 7 6 -0.001373164 -0.000171745 0.000299500 8 6 -0.001372904 0.000171012 0.000299238 9 1 -0.000074031 0.000074467 -0.000062503 10 1 -0.000073923 -0.000074509 -0.000062563 11 6 -0.007323759 0.002133272 0.002882700 12 1 -0.001121712 0.000180907 0.000426461 13 1 -0.000360756 0.000285199 0.000114951 14 6 -0.007323030 -0.002137351 0.002882646 15 1 -0.001121676 -0.000181536 0.000426448 16 1 -0.000360596 -0.000285396 0.000114929 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009918 RMS 0.002603924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002440595 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39612 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733977 0.665168 -0.345868 2 1 0 2.096873 1.262537 0.478892 3 1 0 1.390467 1.257727 -1.183453 4 6 0 1.734366 -0.664277 -0.345775 5 1 0 1.391213 -1.257154 -1.183282 6 1 0 2.097606 -1.261318 0.479071 7 6 0 -1.249809 -0.733363 -0.271960 8 6 0 -1.250212 0.732729 -0.271925 9 1 0 -1.812834 -1.192333 -1.088919 10 1 0 -1.813525 1.191428 -1.088839 11 6 0 -0.576950 1.490662 0.601156 12 1 0 -0.533519 2.567664 0.538536 13 1 0 -0.042161 1.090680 1.452762 14 6 0 -0.576168 -1.490966 0.601115 15 1 0 -0.532143 -2.567942 0.538448 16 1 0 -0.041635 -1.090730 1.452762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081098 0.000000 3 H 1.081977 1.806219 0.000000 4 C 1.329445 2.126993 2.124634 0.000000 5 H 2.124634 3.099939 2.514881 1.081978 0.000000 6 H 2.126993 2.523855 3.099939 1.081098 1.806219 7 C 3.296108 3.968334 3.430207 2.985886 2.842509 8 C 2.985869 3.470937 2.842480 3.296177 3.430354 9 H 4.072137 4.875472 4.033965 3.662476 3.206091 10 H 3.662475 4.213556 3.206075 4.072262 4.034206 11 C 2.630338 2.686321 2.666425 3.298882 3.822090 12 H 3.089207 2.936985 2.895325 4.046079 4.615028 13 H 2.563355 2.356570 3.004989 3.077443 3.809936 14 C 3.298857 3.839514 3.821996 2.630320 2.666332 15 H 4.046024 4.646272 4.614880 3.089150 2.895136 16 H 3.077506 3.325583 3.809960 2.563352 3.004909 6 7 8 9 10 6 H 0.000000 7 C 3.471018 0.000000 8 C 3.968388 1.466092 0.000000 9 H 4.213656 1.093194 2.165615 0.000000 10 H 4.875577 2.165615 1.093194 2.383761 0.000000 11 C 3.839472 2.482208 1.337914 3.403266 2.115358 12 H 4.646231 3.473724 2.130137 4.292183 2.486119 13 H 3.325443 2.785715 2.135898 3.848061 3.099615 14 C 2.686392 1.337914 2.482208 2.115358 3.403268 15 H 2.937068 2.130137 3.473724 2.486120 4.292187 16 H 2.356592 2.135898 2.785715 3.099615 3.848061 11 12 13 14 15 11 C 0.000000 12 H 1.079696 0.000000 13 H 1.082228 1.805194 0.000000 14 C 2.981628 4.059337 2.770444 0.000000 15 H 4.059335 5.135607 3.802837 1.079696 0.000000 16 H 2.770447 3.802842 2.181410 1.082228 1.805194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674288 3.1301788 2.0988884 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9382136583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802541988329E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007980277 -0.000042185 -0.002810333 2 1 0.000631900 0.000007830 -0.000226523 3 1 0.000513524 0.000005304 -0.000159359 4 6 0.007980375 0.000046595 -0.002810270 5 1 0.000513493 -0.000005028 -0.000159322 6 1 0.000631962 -0.000007469 -0.000226526 7 6 -0.001375474 -0.000125429 0.000303918 8 6 -0.001375260 0.000124697 0.000303709 9 1 -0.000069241 0.000061185 -0.000053048 10 1 -0.000069152 -0.000061224 -0.000053097 11 6 -0.006375618 0.001695091 0.002468660 12 1 -0.000955752 0.000135000 0.000354567 13 1 -0.000350186 0.000238181 0.000122236 14 6 -0.006375059 -0.001698639 0.002468614 15 1 -0.000955737 -0.000135534 0.000354559 16 1 -0.000350052 -0.000238375 0.000122215 ------------------------------------------------------------------- Cartesian Forces: Max 0.007980375 RMS 0.002284060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496005 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.65741 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.752685 0.665014 -0.352375 2 1 0 2.114573 1.262720 0.472502 3 1 0 1.404720 1.257936 -1.187801 4 6 0 1.753074 -0.664113 -0.352282 5 1 0 1.405464 -1.257355 -1.187629 6 1 0 2.115307 -1.261490 0.472680 7 6 0 -1.253263 -0.733600 -0.271254 8 6 0 -1.253666 0.732964 -0.271220 9 1 0 -1.814871 -1.190728 -1.090527 10 1 0 -1.815559 1.189822 -1.090448 11 6 0 -0.591715 1.494376 0.606896 12 1 0 -0.559359 2.572011 0.548037 13 1 0 -0.052076 1.096924 1.456353 14 6 0 -0.590931 -1.494689 0.606855 15 1 0 -0.557982 -2.572303 0.547949 16 1 0 -0.051547 -1.096979 1.456353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081035 0.000000 3 H 1.081930 1.805691 0.000000 4 C 1.329127 2.126884 2.124551 0.000000 5 H 2.124551 3.099943 2.515291 1.081930 0.000000 6 H 2.126883 2.524210 3.099943 1.081035 1.805692 7 C 3.316387 3.985070 3.445453 3.008231 2.860576 8 C 3.008213 3.489813 2.860548 3.316456 3.445599 9 H 4.088533 4.889069 4.046132 3.681380 3.222487 10 H 3.681378 4.230138 3.222470 4.088656 4.046370 11 C 2.665381 2.719508 2.694920 3.328233 3.844616 12 H 3.129365 2.978231 2.932155 4.078041 4.640810 13 H 2.591371 2.385334 3.023199 3.103382 3.828537 14 C 3.328209 3.865373 3.844523 2.665363 2.694828 15 H 4.077988 4.675002 4.640664 3.129311 2.931968 16 H 3.103445 3.350853 3.828562 2.591369 3.023118 6 7 8 9 10 6 H 0.000000 7 C 3.489896 0.000000 8 C 3.985124 1.466564 0.000000 9 H 4.230239 1.093425 2.164903 0.000000 10 H 4.889173 2.164903 1.093425 2.380550 0.000000 11 C 3.865331 2.484486 1.337541 3.403989 2.114598 12 H 4.674960 3.475601 2.129634 4.291784 2.484577 13 H 3.350713 2.788959 2.135601 3.850636 3.099145 14 C 2.719579 1.337541 2.484486 2.114598 3.403990 15 H 2.978317 2.129634 3.475602 2.484577 4.291787 16 H 2.385358 2.135601 2.788958 3.099145 3.850635 11 12 13 14 15 11 C 0.000000 12 H 1.079726 0.000000 13 H 1.082014 1.805064 0.000000 14 C 2.989065 4.067248 2.780012 0.000000 15 H 4.067247 5.144315 3.813708 1.079726 0.000000 16 H 2.780014 3.813712 2.193903 1.082014 1.805064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510450 3.0765392 2.0731823 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6076509596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790443498311E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-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 0.007036941 -0.000026358 -0.002425625 2 1 0.000580876 0.000005139 -0.000202588 3 1 0.000462746 0.000003453 -0.000141060 4 6 0.007037017 0.000030240 -0.002425553 5 1 0.000462723 -0.000003206 -0.000141028 6 1 0.000580922 -0.000004806 -0.000202587 7 6 -0.001370857 -0.000091776 0.000300011 8 6 -0.001370679 0.000091048 0.000299846 9 1 -0.000064421 0.000048874 -0.000045164 10 1 -0.000064350 -0.000048908 -0.000045203 11 6 -0.005510847 0.001310403 0.002099096 12 1 -0.000800172 0.000097676 0.000290844 13 1 -0.000334696 0.000191864 0.000124566 14 6 -0.005510442 -0.001313470 0.002099057 15 1 -0.000800170 -0.000098122 0.000290840 16 1 -0.000334591 -0.000192050 0.000124548 ------------------------------------------------------------------- Cartesian Forces: Max 0.007037017 RMS 0.001993689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520395 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.91870 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771601 0.664888 -0.358806 2 1 0 2.133166 1.262847 0.465963 3 1 0 1.419390 1.258115 -1.192182 4 6 0 1.771991 -0.663976 -0.358713 5 1 0 1.420133 -1.257526 -1.192009 6 1 0 2.133902 -1.261607 0.466142 7 6 0 -1.257204 -0.733788 -0.270465 8 6 0 -1.257607 0.733150 -0.270432 9 1 0 -1.817060 -1.189281 -1.092125 10 1 0 -1.817746 1.188373 -1.092047 11 6 0 -0.606321 1.497626 0.612497 12 1 0 -0.584015 2.575726 0.556954 13 1 0 -0.062907 1.102602 1.460437 14 6 0 -0.605536 -1.497947 0.612456 15 1 0 -0.582637 -2.576032 0.556865 16 1 0 -0.062375 -1.102663 1.460437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080985 0.000000 3 H 1.081890 1.805254 0.000000 4 C 1.328864 2.126778 2.124484 0.000000 5 H 2.124484 3.099929 2.515640 1.081890 0.000000 6 H 2.126778 2.524453 3.099929 1.080984 1.805255 7 C 3.337328 4.002935 3.461414 3.031284 2.879528 8 C 3.031265 3.510014 2.879500 3.337396 3.461558 9 H 4.105385 4.903555 4.058862 3.700692 3.239453 10 H 3.700688 4.247664 3.239435 4.105507 4.059098 11 C 2.700258 2.753431 2.723552 3.357401 3.866991 12 H 3.168414 3.019107 2.968031 4.109121 4.665758 13 H 2.620432 2.416071 3.042660 3.130009 3.847738 14 C 3.357378 3.891521 3.866900 2.700242 2.723459 15 H 4.109070 4.703280 4.665614 3.168361 2.967846 16 H 3.130072 3.377132 3.847764 2.620429 3.042578 6 7 8 9 10 6 H 0.000000 7 C 3.510098 0.000000 8 C 4.002990 1.466937 0.000000 9 H 4.247767 1.093634 2.164233 0.000000 10 H 4.903660 2.164233 1.093634 2.377654 0.000000 11 C 3.891479 2.486459 1.337221 3.404569 2.113920 12 H 4.703237 3.477166 2.129173 4.291286 2.483152 13 H 3.376993 2.791899 2.135348 3.852967 3.098708 14 C 2.753504 1.337221 2.486459 2.113920 3.404571 15 H 3.019194 2.129173 3.477166 2.483152 4.291288 16 H 2.416096 2.135348 2.791898 3.098708 3.852967 11 12 13 14 15 11 C 0.000000 12 H 1.079760 0.000000 13 H 1.081825 1.804973 0.000000 14 C 2.995573 4.074108 2.788615 0.000000 15 H 4.074107 5.151758 3.823469 1.079760 0.000000 16 H 2.788617 3.823472 2.205266 1.081825 1.804973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363629 3.0231986 2.0477011 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2802346111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779913311088E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006177947 -0.000015487 -0.002078748 2 1 0.000528690 0.000003173 -0.000179559 3 1 0.000412771 0.000002083 -0.000122648 4 6 0.006178005 0.000018891 -0.002078671 5 1 0.000412754 -0.000001864 -0.000122620 6 1 0.000528725 -0.000002871 -0.000179554 7 6 -0.001356215 -0.000067134 0.000288319 8 6 -0.001356072 0.000066414 0.000288192 9 1 -0.000060348 0.000037714 -0.000038083 10 1 -0.000060292 -0.000037745 -0.000038113 11 6 -0.004729215 0.000978813 0.001772242 12 1 -0.000659090 0.000068250 0.000236063 13 1 -0.000314848 0.000148251 0.000122462 14 6 -0.004728945 -0.000981444 0.001772210 15 1 -0.000659098 -0.000068616 0.000236061 16 1 -0.000314768 -0.000148429 0.000122446 ------------------------------------------------------------------- Cartesian Forces: Max 0.006178005 RMS 0.001732239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002507753 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.17999 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.790737 0.664784 -0.365146 2 1 0 2.152612 1.262927 0.459303 3 1 0 1.434413 1.258269 -1.196543 4 6 0 1.791127 -0.663862 -0.365052 5 1 0 1.435156 -1.257672 -1.196369 6 1 0 2.153349 -1.261675 0.459482 7 6 0 -1.261683 -0.733936 -0.269601 8 6 0 -1.262085 0.733296 -0.269567 9 1 0 -1.819451 -1.188020 -1.093701 10 1 0 -1.820136 1.187112 -1.093624 11 6 0 -0.620736 1.500378 0.617951 12 1 0 -0.607293 2.578803 0.565291 13 1 0 -0.074595 1.107566 1.464955 14 6 0 -0.619951 -1.500707 0.617909 15 1 0 -0.605916 -2.579122 0.565202 16 1 0 -0.074060 -1.107633 1.464954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080946 0.000000 3 H 1.081856 1.804898 0.000000 4 C 1.328645 2.126675 2.124431 0.000000 5 H 2.124431 3.099905 2.515940 1.081856 0.000000 6 H 2.126674 2.524602 3.099904 1.080945 1.804899 7 C 3.358990 4.021961 3.478079 3.055105 2.899334 8 C 3.055086 3.531560 2.899307 3.359058 3.478221 9 H 4.122758 4.918968 4.072166 3.720476 3.256971 10 H 3.720472 4.266152 3.256953 4.122880 4.072401 11 C 2.734940 2.788012 2.752206 3.386342 3.889124 12 H 3.206202 3.059386 3.002738 4.139182 4.689731 13 H 2.650431 2.448657 3.063231 3.157181 3.867342 14 C 3.386320 3.917899 3.889035 2.734925 2.752114 15 H 4.139132 4.730965 4.689590 3.206151 3.002555 16 H 3.157244 3.404255 3.867369 2.650429 3.063149 6 7 8 9 10 6 H 0.000000 7 C 3.531645 0.000000 8 C 4.022016 1.467232 0.000000 9 H 4.266256 1.093818 2.163633 0.000000 10 H 4.919073 2.163633 1.093818 2.375132 0.000000 11 C 3.917857 2.488116 1.336949 3.405019 2.113334 12 H 4.730921 3.478435 2.128764 4.290750 2.481892 13 H 3.404117 2.794457 2.135129 3.854991 3.098317 14 C 2.788087 1.336949 2.488116 2.113335 3.405020 15 H 3.059474 2.128764 3.478435 2.481893 4.290752 16 H 2.448684 2.135129 2.794456 3.098316 3.854991 11 12 13 14 15 11 C 0.000000 12 H 1.079793 0.000000 13 H 1.081660 1.804911 0.000000 14 C 3.001085 4.079869 2.796066 0.000000 15 H 4.079868 5.157925 3.831908 1.079793 0.000000 16 H 2.796067 3.831911 2.215199 1.081660 1.804911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234477 2.9701924 2.0224622 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9565326997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770792213178E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005400594 -0.000008107 -0.001768519 2 1 0.000477015 0.000001770 -0.000157932 3 1 0.000364853 0.000001060 -0.000104788 4 6 0.005400638 0.000011080 -0.001768440 5 1 0.000364841 -0.000000867 -0.000104764 6 1 0.000477040 -0.000001498 -0.000157926 7 6 -0.001329062 -0.000048920 0.000270199 8 6 -0.001328943 0.000048215 0.000270103 9 1 -0.000057482 0.000027901 -0.000031318 10 1 -0.000057438 -0.000027930 -0.000031342 11 6 -0.004029786 0.000699956 0.001485666 12 1 -0.000535117 0.000045695 0.000190302 13 1 -0.000291226 0.000109009 0.000116415 14 6 -0.004029627 -0.000702199 0.001485641 15 1 -0.000535129 -0.000045991 0.000190301 16 1 -0.000291170 -0.000109173 0.000116403 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400638 RMS 0.001498745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463213 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.44127 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.810094 0.664698 -0.371376 2 1 0 2.172871 1.262968 0.452547 3 1 0 1.449722 1.258403 -1.200832 4 6 0 1.810484 -0.663765 -0.371282 5 1 0 1.450464 -1.257798 -1.200657 6 1 0 2.173609 -1.261705 0.452726 7 6 0 -1.266739 -0.734053 -0.268669 8 6 0 -1.267141 0.733410 -0.268636 9 1 0 -1.822125 -1.186971 -1.095223 10 1 0 -1.822808 1.186062 -1.095147 11 6 0 -0.634926 1.502608 0.623242 12 1 0 -0.629073 2.581251 0.573081 13 1 0 -0.087031 1.111693 1.469813 14 6 0 -0.634140 -1.502945 0.623201 15 1 0 -0.627696 -2.581582 0.572993 16 1 0 -0.086494 -1.111767 1.469811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081828 1.804612 0.000000 4 C 1.328463 2.126574 2.124389 0.000000 5 H 2.124389 3.099873 2.516200 1.081828 0.000000 6 H 2.126574 2.524674 3.099873 1.080917 1.804613 7 C 3.381413 4.042173 3.495421 3.079736 2.919950 8 C 3.079716 3.554464 2.919923 3.381480 3.495562 9 H 4.140731 4.935361 4.086073 3.740813 3.275054 10 H 3.740808 4.285641 3.275035 4.140852 4.086306 11 C 2.769383 2.823170 2.780763 3.415008 3.910921 12 H 3.242640 3.098918 3.036130 4.168140 4.712634 13 H 2.681205 2.482915 3.084716 3.184720 3.887130 14 C 3.414987 3.944453 3.910833 2.769369 2.780671 15 H 4.168092 4.757967 4.712494 3.242592 3.035949 16 H 3.184783 3.432043 3.887158 2.681204 3.084633 6 7 8 9 10 6 H 0.000000 7 C 3.554549 0.000000 8 C 4.042228 1.467463 0.000000 9 H 4.285746 1.093974 2.163127 0.000000 10 H 4.935466 2.163127 1.093974 2.373033 0.000000 11 C 3.944410 2.489447 1.336716 3.405349 2.112848 12 H 4.757923 3.479426 2.128412 4.290235 2.480835 13 H 3.431905 2.796571 2.134939 3.856659 3.097979 14 C 2.823245 1.336716 2.489447 2.112848 3.405350 15 H 3.099007 2.128412 3.479426 2.480835 4.290236 16 H 2.482943 2.134938 2.796571 3.097979 3.856659 11 12 13 14 15 11 C 0.000000 12 H 1.079825 0.000000 13 H 1.081520 1.804866 0.000000 14 C 3.005553 4.084507 2.802215 0.000000 15 H 4.084506 5.162834 3.838865 1.079825 0.000000 16 H 2.802216 3.838868 2.223460 1.081520 1.804865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123437 2.9175825 1.9974856 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6371244652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762924487704E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004701605 -0.000003154 -0.001493454 2 1 0.000427175 0.000000779 -0.000138059 3 1 0.000319787 0.000000277 -0.000087910 4 6 0.004701641 0.000005738 -0.001493378 5 1 0.000319778 -0.000000108 -0.000087890 6 1 0.000427193 -0.000000535 -0.000138052 7 6 -0.001288047 -0.000035346 0.000247728 8 6 -0.001287948 0.000034661 0.000247657 9 1 -0.000055957 0.000019600 -0.000024673 10 1 -0.000055924 -0.000019627 -0.000024690 11 6 -0.003410704 0.000473001 0.001236323 12 1 -0.000429382 0.000028859 0.000152981 13 1 -0.000264611 0.000075395 0.000107071 14 6 -0.003410634 -0.000474900 0.001236304 15 1 -0.000429399 -0.000029097 0.000152982 16 1 -0.000264574 -0.000075545 0.000107061 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701641 RMS 0.001291870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400146 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.70255 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829665 0.664626 -0.377474 2 1 0 2.193909 1.262979 0.445716 3 1 0 1.465243 1.258520 -1.204993 4 6 0 1.830055 -0.663683 -0.377380 5 1 0 1.465985 -1.257907 -1.204817 6 1 0 2.194647 -1.261705 0.445895 7 6 0 -1.272400 -0.734145 -0.267680 8 6 0 -1.272801 0.733499 -0.267648 9 1 0 -1.825187 -1.186149 -1.096639 10 1 0 -1.825868 1.185238 -1.096564 11 6 0 -0.648856 1.504310 0.628355 12 1 0 -0.649317 2.583096 0.580377 13 1 0 -0.100058 1.114910 1.474891 14 6 0 -0.648070 -1.504654 0.628313 15 1 0 -0.647940 -2.583438 0.580289 16 1 0 -0.099520 -1.114992 1.474889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080898 0.000000 3 H 1.081805 1.804387 0.000000 4 C 1.328309 2.126476 2.124357 0.000000 5 H 2.124357 3.099838 2.516427 1.081805 0.000000 6 H 2.126476 2.524684 3.099838 1.080898 1.804387 7 C 3.404618 4.063586 3.513397 3.105193 2.941310 8 C 3.105173 3.578731 2.941284 3.404684 3.513536 9 H 4.159388 4.952798 4.100618 3.761794 3.293731 10 H 3.761788 4.306190 3.293712 4.159507 4.100850 11 C 2.803537 2.858829 2.809090 3.443354 3.932291 12 H 3.277706 3.137638 3.068128 4.195968 4.734419 13 H 2.712535 2.518613 3.106859 3.212419 3.906864 14 C 3.443335 3.971143 3.932205 2.803525 2.808999 15 H 4.195922 4.784260 4.734281 3.277659 3.067949 16 H 3.212483 3.460312 3.906893 2.712534 3.106776 6 7 8 9 10 6 H 0.000000 7 C 3.578817 0.000000 8 C 4.063641 1.467643 0.000000 9 H 4.306296 1.094099 2.162730 0.000000 10 H 4.952903 2.162730 1.094099 2.371387 0.000000 11 C 3.971100 2.490455 1.336517 3.405573 2.112465 12 H 4.784215 3.480161 2.128119 4.289786 2.480003 13 H 3.460174 2.798204 2.134770 3.857941 3.097700 14 C 2.858906 1.336517 2.490455 2.112465 3.405573 15 H 3.137729 2.128119 3.480161 2.480003 4.289787 16 H 2.518642 2.134770 2.798204 3.097700 3.857941 11 12 13 14 15 11 C 0.000000 12 H 1.079852 0.000000 13 H 1.081404 1.804830 0.000000 14 C 3.008965 4.088032 2.806979 0.000000 15 H 4.088031 5.166535 3.844252 1.079852 0.000000 16 H 2.806980 3.844254 2.229903 1.081404 1.804829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030575 2.8654542 1.9727881 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3225333298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756161654963E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=9.10D-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 0.004077206 0.000000159 -0.001251755 2 1 0.000380183 0.000000070 -0.000120181 3 1 0.000278009 -0.000000352 -0.000072247 4 6 0.004077231 0.000002080 -0.001251680 5 1 0.000278003 0.000000498 -0.000072229 6 1 0.000380195 0.000000147 -0.000120173 7 6 -0.001233267 -0.000025165 0.000223392 8 6 -0.001233191 0.000024510 0.000223342 9 1 -0.000055616 0.000012900 -0.000018183 10 1 -0.000055592 -0.000012928 -0.000018195 11 6 -0.002868914 0.000296063 0.001020687 12 1 -0.000341658 0.000016654 0.000122991 13 1 -0.000236009 0.000048172 0.000095286 14 6 -0.002868915 -0.000297661 0.001020674 15 1 -0.000341676 -0.000016843 0.000122992 16 1 -0.000235988 -0.000048306 0.000095279 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077231 RMS 0.001109932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334342 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.96383 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849435 0.664567 -0.383416 2 1 0 2.215706 1.262967 0.438824 3 1 0 1.480888 1.258623 -1.208965 4 6 0 1.849825 -0.663612 -0.383321 5 1 0 1.481630 -1.258002 -1.208787 6 1 0 2.216446 -1.261680 0.439005 7 6 0 -1.278677 -0.734216 -0.266639 8 6 0 -1.279078 0.733567 -0.266606 9 1 0 -1.828757 -1.185553 -1.097883 10 1 0 -1.829438 1.184640 -1.097809 11 6 0 -0.662492 1.505503 0.633263 12 1 0 -0.668064 2.584382 0.587231 13 1 0 -0.113480 1.117207 1.480049 14 6 0 -0.661706 -1.505855 0.633221 15 1 0 -0.666687 -2.584735 0.587142 16 1 0 -0.112940 -1.117296 1.480046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080887 0.000000 3 H 1.081786 1.804213 0.000000 4 C 1.328179 2.126382 2.124333 0.000000 5 H 2.124333 3.099803 2.516626 1.081786 0.000000 6 H 2.126382 2.524648 3.099803 1.080887 1.804213 7 C 3.428602 4.086213 3.531938 3.131473 2.963324 8 C 3.131453 3.604360 2.963298 3.428668 3.532076 9 H 4.178816 4.971358 4.115834 3.783515 3.313037 10 H 3.783508 4.327882 3.313018 4.178935 4.116064 11 C 2.837355 2.894936 2.837046 3.471345 3.953146 12 H 3.311441 3.175577 3.098701 4.222701 4.755079 13 H 2.744160 2.555484 3.129345 3.240066 3.926300 14 C 3.471327 3.997958 3.953062 2.837343 2.836955 15 H 4.222655 4.809886 4.754943 3.311396 3.098524 16 H 3.240130 3.488896 3.926329 2.744160 3.129262 6 7 8 9 10 6 H 0.000000 7 C 3.604447 0.000000 8 C 4.086268 1.467783 0.000000 9 H 4.327989 1.094194 2.162449 0.000000 10 H 4.971463 2.162450 1.094194 2.370193 0.000000 11 C 3.997914 2.491154 1.336349 3.405704 2.112184 12 H 4.809840 3.480666 2.127885 4.289432 2.479400 13 H 3.488758 2.799351 2.134620 3.858835 3.097484 14 C 2.895013 1.336349 2.491154 2.112184 3.405704 15 H 3.175669 2.127885 3.480666 2.479401 4.289433 16 H 2.555515 2.134620 2.799351 3.097484 3.858835 11 12 13 14 15 11 C 0.000000 12 H 1.079875 0.000000 13 H 1.081311 1.804796 0.000000 14 C 3.011357 4.090500 2.810359 0.000000 15 H 4.090500 5.169117 3.848077 1.079875 0.000000 16 H 2.810360 3.848078 2.234503 1.081311 1.804796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955436 2.8139086 1.9483763 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0131427482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750365456597E-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=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003523088 0.000002413 -0.001041277 2 1 0.000336752 -0.000000470 -0.000104447 3 1 0.000239690 -0.000000897 -0.000057867 4 6 0.003523110 -0.000000480 -0.001041208 5 1 0.000239686 0.000001022 -0.000057852 6 1 0.000336761 0.000000663 -0.000104439 7 6 -0.001166296 -0.000017506 0.000199630 8 6 -0.001166235 0.000016887 0.000199595 9 1 -0.000056094 0.000007794 -0.000012035 10 1 -0.000056078 -0.000007821 -0.000012043 11 6 -0.002399990 0.000165691 0.000834980 12 1 -0.000270600 0.000008151 0.000098927 13 1 -0.000206573 0.000027540 0.000082071 14 6 -0.002400038 -0.000167028 0.000834971 15 1 -0.000270617 -0.000008301 0.000098927 16 1 -0.000206565 -0.000027658 0.000082067 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523110 RMS 0.000950951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279243 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.22511 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869387 0.664517 -0.389175 2 1 0 2.238266 1.262939 0.431877 3 1 0 1.496551 1.258714 -1.212677 4 6 0 1.869777 -0.663552 -0.389080 5 1 0 1.497293 -1.258085 -1.212498 6 1 0 2.239006 -1.261639 0.432058 7 6 0 -1.285569 -0.734271 -0.265543 8 6 0 -1.285970 0.733619 -0.265510 9 1 0 -1.832968 -1.185169 -1.098879 10 1 0 -1.833648 1.184254 -1.098805 11 6 0 -0.675809 1.506234 0.637937 12 1 0 -0.685420 2.585177 0.593678 13 1 0 -0.127072 1.118642 1.485131 14 6 0 -0.675023 -1.506593 0.637895 15 1 0 -0.684044 -2.585540 0.593589 16 1 0 -0.126532 -1.118739 1.485128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080882 0.000000 3 H 1.081772 1.804083 0.000000 4 C 1.328069 2.126293 2.124315 0.000000 5 H 2.124315 3.099769 2.516799 1.081772 0.000000 6 H 2.126292 2.524578 3.099769 1.080882 1.804083 7 C 3.453352 4.110068 3.550950 3.158555 2.985871 8 C 3.158535 3.631359 2.985846 3.453417 3.551087 9 H 4.199101 4.991131 4.131732 3.806077 3.332996 10 H 3.806070 4.350823 3.332977 4.199220 4.131962 11 C 2.870795 2.931464 2.864469 3.498962 3.973404 12 H 3.343945 3.212854 3.127846 4.248421 4.774638 13 H 2.775806 2.593258 3.151815 3.267458 3.945198 14 C 3.498945 4.024923 3.973320 2.870785 2.864379 15 H 4.248377 4.834960 4.774503 3.343902 3.127670 16 H 3.267523 3.517669 3.945229 2.775807 3.151732 6 7 8 9 10 6 H 0.000000 7 C 3.631445 0.000000 8 C 4.110123 1.467890 0.000000 9 H 4.350930 1.094259 2.162280 0.000000 10 H 4.991236 2.162280 1.094259 2.369422 0.000000 11 C 4.024879 2.491575 1.336206 3.405759 2.111998 12 H 4.834913 3.480974 2.127706 4.289187 2.479015 13 H 3.517531 2.800046 2.134486 3.859369 3.097326 14 C 2.931542 1.336206 2.491575 2.111998 3.405759 15 H 3.212947 2.127707 3.480974 2.479015 4.289188 16 H 2.593289 2.134486 2.800046 3.097326 3.859369 11 12 13 14 15 11 C 0.000000 12 H 1.079894 0.000000 13 H 1.081239 1.804762 0.000000 14 C 3.012827 4.092022 2.812458 0.000000 15 H 4.092022 5.170717 3.850458 1.079894 0.000000 16 H 2.812458 3.850459 2.237381 1.081239 1.804762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896960 2.7630537 1.9242424 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7091273349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745409831100E-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=1.32D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003034416 0.000004035 -0.000859556 2 1 0.000297318 -0.000000944 -0.000090936 3 1 0.000204827 -0.000001424 -0.000044704 4 6 0.003034434 -0.000002371 -0.000859492 5 1 0.000204824 0.000001532 -0.000044692 6 1 0.000297323 0.000001113 -0.000090929 7 6 -0.001089877 -0.000011750 0.000178318 8 6 -0.001089830 0.000011171 0.000178297 9 1 -0.000056943 0.000004163 -0.000006459 10 1 -0.000056933 -0.000004191 -0.000006464 11 6 -0.001998164 0.000076615 0.000675496 12 1 -0.000214107 0.000002592 0.000079373 13 1 -0.000177462 0.000013135 0.000068442 14 6 -0.001998241 -0.000077729 0.000675491 15 1 -0.000214123 -0.000002711 0.000079373 16 1 -0.000177463 -0.000013236 0.000068441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034434 RMS 0.000812756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247463 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.48639 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889502 0.664476 -0.394726 2 1 0 2.261622 1.262899 0.424862 3 1 0 1.512101 1.258793 -1.216046 4 6 0 1.889892 -0.663499 -0.394631 5 1 0 1.512842 -1.258156 -1.215866 6 1 0 2.262363 -1.261586 0.425044 7 6 0 -1.293066 -0.734314 -0.264380 8 6 0 -1.293467 0.733658 -0.264347 9 1 0 -1.837950 -1.184965 -1.099550 10 1 0 -1.838629 1.184047 -1.099476 11 6 0 -0.688786 1.506579 0.642338 12 1 0 -0.701533 2.585570 0.599721 13 1 0 -0.140605 1.119342 1.489984 14 6 0 -0.688001 -1.506946 0.642296 15 1 0 -0.700159 -2.585941 0.599632 16 1 0 -0.140066 -1.119447 1.489982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080884 0.000000 3 H 1.081763 1.803989 0.000000 4 C 1.327974 2.126209 2.124301 0.000000 5 H 2.124301 3.099739 2.516949 1.081763 0.000000 6 H 2.126208 2.524486 3.099739 1.080884 1.803989 7 C 3.478843 4.135182 3.570309 3.186409 3.008797 8 C 3.186389 3.659749 3.008772 3.478907 3.570445 9 H 4.220320 5.012222 4.148297 3.829575 3.353609 10 H 3.829568 4.375144 3.353590 4.220439 4.148526 11 C 2.903827 2.968431 2.891175 3.526205 3.992975 12 H 3.375350 3.249665 3.155553 4.273250 4.793124 13 H 2.807200 2.631690 3.173875 3.294422 3.963333 14 C 3.526189 4.052110 3.992893 2.903817 2.891086 15 H 4.273207 4.859657 4.792991 3.375308 3.155380 16 H 3.294488 3.546571 3.963366 2.807202 3.173792 6 7 8 9 10 6 H 0.000000 7 C 3.659836 0.000000 8 C 4.135237 1.467972 0.000000 9 H 4.375251 1.094300 2.162207 0.000000 10 H 5.012327 2.162207 1.094300 2.369012 0.000000 11 C 4.052066 2.491766 1.336086 3.405754 2.111891 12 H 4.859609 3.481122 2.127575 4.289044 2.478815 13 H 3.546431 2.800358 2.134367 3.859598 3.097221 14 C 2.968510 1.336085 2.491765 2.111891 3.405754 15 H 3.249759 2.127576 3.481122 2.478815 4.289044 16 H 2.631722 2.134367 2.800357 3.097221 3.859598 11 12 13 14 15 11 C 0.000000 12 H 1.079907 0.000000 13 H 1.081184 1.804725 0.000000 14 C 3.013525 4.092759 2.813469 0.000000 15 H 4.092759 5.171511 3.851617 1.079907 0.000000 16 H 2.813469 3.851618 2.238790 1.081184 1.804725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853538 2.7129950 1.9003632 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4104343405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741181748364E-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=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002605946 0.000005357 -0.000703872 2 1 0.000262029 -0.000001447 -0.000079686 3 1 0.000173302 -0.000002010 -0.000032585 4 6 0.002605963 -0.000003930 -0.000703814 5 1 0.000173300 0.000002101 -0.000032574 6 1 0.000262032 0.000001596 -0.000079678 7 6 -0.001007435 -0.000007396 0.000160401 8 6 -0.001007403 0.000006862 0.000160392 9 1 -0.000057746 0.000001798 -0.000001631 10 1 -0.000057741 -0.000001827 -0.000001633 11 6 -0.001656655 0.000021861 0.000538927 12 1 -0.000169739 -0.000000658 0.000063155 13 1 -0.000149673 0.000004108 0.000055260 14 6 -0.001656747 -0.000022784 0.000538925 15 1 -0.000169754 0.000000564 0.000063154 16 1 -0.000149680 -0.000004193 0.000055260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605963 RMS 0.000693133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261005 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.74767 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.909762 0.664441 -0.400042 2 1 0 2.285851 1.262854 0.417750 3 1 0 1.527372 1.258862 -1.218969 4 6 0 1.910153 -0.663453 -0.399946 5 1 0 1.528113 -1.258216 -1.218788 6 1 0 2.286592 -1.261527 0.417932 7 6 0 -1.301153 -0.734348 -0.263131 8 6 0 -1.301553 0.733687 -0.263098 9 1 0 -1.843828 -1.184899 -1.099821 10 1 0 -1.844507 1.183979 -1.099747 11 6 0 -0.701408 1.506635 0.646423 12 1 0 -0.716568 2.585663 0.605325 13 1 0 -0.153856 1.119486 1.494463 14 6 0 -0.700624 -1.507008 0.646381 15 1 0 -0.715195 -2.586043 0.605237 16 1 0 -0.153317 -1.119599 1.494461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080890 0.000000 3 H 1.081758 1.803928 0.000000 4 C 1.327894 2.126131 2.124291 0.000000 5 H 2.124291 3.099713 2.517078 1.081758 0.000000 6 H 2.126131 2.524380 3.099713 1.080890 1.803928 7 C 3.505044 4.161612 3.589856 3.215001 3.031908 8 C 3.214980 3.689586 3.031883 3.505108 3.589991 9 H 4.242545 5.034755 4.165471 3.854102 3.374836 10 H 3.854095 4.401008 3.374817 4.242663 4.165699 11 C 2.936424 3.005900 2.916939 3.553085 4.011755 12 H 3.405799 3.286263 3.181779 4.297323 4.810550 13 H 2.838086 2.670586 3.195100 3.320811 3.980480 14 C 3.553070 4.079637 4.011674 2.936416 2.916851 15 H 4.297282 4.884202 4.810418 3.405759 3.181607 16 H 3.320878 3.575601 3.980514 2.838090 3.195019 6 7 8 9 10 6 H 0.000000 7 C 3.689672 0.000000 8 C 4.161667 1.468035 0.000000 9 H 4.401115 1.094322 2.162207 0.000000 10 H 5.034861 2.162207 1.094322 2.368877 0.000000 11 C 4.079592 2.491784 1.335983 3.405707 2.111845 12 H 4.884153 3.481154 2.127483 4.288983 2.478757 13 H 3.575461 2.800380 2.134262 3.859599 3.097158 14 C 3.005979 1.335983 2.491784 2.111845 3.405707 15 H 3.286358 2.127483 3.481154 2.478758 4.288983 16 H 2.670620 2.134262 2.800380 3.097158 3.859599 11 12 13 14 15 11 C 0.000000 12 H 1.079917 0.000000 13 H 1.081143 1.804684 0.000000 14 C 3.013643 4.092908 2.813658 0.000000 15 H 4.092908 5.171706 3.851853 1.079917 0.000000 16 H 2.813658 3.851854 2.239085 1.081143 1.804684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823203 2.6638302 1.8767048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1168437182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737580990155E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002232162 0.000006655 -0.000571374 2 1 0.000230822 -0.000002092 -0.000070736 3 1 0.000144980 -0.000002742 -0.000021240 4 6 0.002232176 -0.000005434 -0.000571322 5 1 0.000144978 0.000002818 -0.000021231 6 1 0.000230824 0.000002223 -0.000070728 7 6 -0.000922538 -0.000004094 0.000145863 8 6 -0.000922521 0.000003605 0.000145864 9 1 -0.000058202 0.000000429 0.000002362 10 1 -0.000058201 -0.000000457 0.000002362 11 6 -0.001368160 -0.000006687 0.000422500 12 1 -0.000135070 -0.000002184 0.000049470 13 1 -0.000123950 -0.000000716 0.000043119 14 6 -0.001368257 0.000005923 0.000422502 15 1 -0.000135081 0.000002109 0.000049469 16 1 -0.000123961 0.000000645 0.000043121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232176 RMS 0.000589952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393105 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.00895 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930149 0.664411 -0.405091 2 1 0 2.311075 1.262805 0.410487 3 1 0 1.542156 1.258919 -1.221317 4 6 0 1.930540 -0.663413 -0.404995 5 1 0 1.542897 -1.258267 -1.221135 6 1 0 2.311817 -1.261464 0.410670 7 6 0 -1.309816 -0.734375 -0.261772 8 6 0 -1.310216 0.733709 -0.261739 9 1 0 -1.850719 -1.184924 -1.099621 10 1 0 -1.851398 1.184000 -1.099547 11 6 0 -0.713657 1.506503 0.650141 12 1 0 -0.730678 2.585563 0.610431 13 1 0 -0.166610 1.119270 1.498431 14 6 0 -0.712874 -1.506883 0.650100 15 1 0 -0.729307 -2.585951 0.610343 16 1 0 -0.166073 -1.119390 1.498429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080901 0.000000 3 H 1.081759 1.803895 0.000000 4 C 1.327824 2.126061 2.124284 0.000000 5 H 2.124284 3.099692 2.517186 1.081759 0.000000 6 H 2.126060 2.524269 3.099692 1.080901 1.803895 7 C 3.531928 4.189453 3.609389 3.244295 3.054965 8 C 3.244275 3.720965 3.054940 3.531992 3.609524 9 H 4.265838 5.058887 4.183154 3.879742 3.396583 10 H 3.879735 4.428611 3.396564 4.265957 4.183383 11 C 2.968560 3.043982 2.941487 3.579612 4.029598 12 H 3.435421 3.322940 3.206410 4.320765 4.826884 13 H 2.868221 2.709825 3.215029 3.346494 3.996390 14 C 3.579598 4.107658 4.029519 2.968552 2.941400 15 H 4.320725 4.908848 4.826753 3.435382 3.206239 16 H 3.346563 3.604821 3.996426 2.868227 3.214949 6 7 8 9 10 6 H 0.000000 7 C 3.721052 0.000000 8 C 4.189507 1.468084 0.000000 9 H 4.428718 1.094332 2.162254 0.000000 10 H 5.058993 2.162254 1.094332 2.368924 0.000000 11 C 4.107612 2.491691 1.335896 3.405636 2.111841 12 H 4.908798 3.481110 2.127418 4.288979 2.478793 13 H 3.604680 2.800220 2.134173 3.859457 3.097127 14 C 3.044062 1.335896 2.491691 2.111841 3.405636 15 H 3.323036 2.127418 3.481110 2.478793 4.288979 16 H 2.709860 2.134173 2.800220 3.097127 3.859457 11 12 13 14 15 11 C 0.000000 12 H 1.079925 0.000000 13 H 1.081114 1.804642 0.000000 14 C 3.013386 4.092677 2.813317 0.000000 15 H 4.092677 5.171514 3.851492 1.079925 0.000000 16 H 2.813317 3.851492 2.238659 1.081113 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803960 2.6156479 1.8532331 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8281035684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734519175616E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001907558 0.000008208 -0.000459219 2 1 0.000203433 -0.000003024 -0.000064185 3 1 0.000119737 -0.000003752 -0.000010296 4 6 0.001907571 -0.000007166 -0.000459172 5 1 0.000119736 0.000003816 -0.000010287 6 1 0.000203434 0.000003139 -0.000064180 7 6 -0.000838429 -0.000001601 0.000133969 8 6 -0.000838420 0.000001155 0.000133977 9 1 -0.000058149 -0.000000238 0.000005543 10 1 -0.000058151 0.000000209 0.000005544 11 6 -0.001125426 -0.000017383 0.000323955 12 1 -0.000107925 -0.000002545 0.000037873 13 1 -0.000100752 -0.000002630 0.000032323 14 6 -0.001125517 0.000016756 0.000323957 15 1 -0.000107936 0.000002484 0.000037872 16 1 -0.000100764 0.000002572 0.000032325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907571 RMS 0.000501258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002827220 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.27023 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950640 0.664387 -0.409842 2 1 0 2.337473 1.262757 0.402989 3 1 0 1.556187 1.258966 -1.222923 4 6 0 1.951030 -0.663377 -0.409745 5 1 0 1.556929 -1.258306 -1.222741 6 1 0 2.338215 -1.261401 0.403173 7 6 0 -1.319043 -0.734396 -0.260280 8 6 0 -1.319443 0.733725 -0.260247 9 1 0 -1.858736 -1.184996 -1.098885 10 1 0 -1.859415 1.184069 -1.098810 11 6 0 -0.725511 1.506278 0.653441 12 1 0 -0.743991 2.585365 0.614966 13 1 0 -0.178665 1.118877 1.501758 14 6 0 -0.724729 -1.506665 0.653400 15 1 0 -0.742620 -2.585760 0.614877 16 1 0 -0.178129 -1.119004 1.501757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081767 1.803888 0.000000 4 C 1.327764 2.125998 2.124279 0.000000 5 H 2.124279 3.099679 2.517273 1.081767 0.000000 6 H 2.125998 2.524158 3.099679 1.080917 1.803888 7 C 3.559464 4.218845 3.628654 3.274257 3.077666 8 C 3.274237 3.754037 3.077641 3.559528 3.628787 9 H 4.290261 5.084810 4.201195 3.906573 3.418695 10 H 3.906567 4.458191 3.418677 4.290380 4.201423 11 C 3.000189 3.082840 2.964465 3.605778 4.046296 12 H 3.464306 3.360007 3.229240 4.343673 4.842025 13 H 2.897363 2.749354 3.233145 3.371331 4.010758 14 C 3.605765 4.136361 4.046218 3.000183 2.964379 15 H 4.343634 4.933858 4.841895 3.464269 3.229071 16 H 3.371402 3.634327 4.010795 2.897370 3.233066 6 7 8 9 10 6 H 0.000000 7 C 3.754123 0.000000 8 C 4.218900 1.468121 0.000000 9 H 4.458297 1.094334 2.162323 0.000000 10 H 5.084916 2.162323 1.094334 2.369065 0.000000 11 C 4.136314 2.491543 1.335822 3.405554 2.111858 12 H 4.933807 3.481027 2.127372 4.289005 2.478877 13 H 3.634184 2.799975 2.134099 3.859250 3.097116 14 C 3.082920 1.335822 2.491543 2.111858 3.405554 15 H 3.360103 2.127372 3.481027 2.478877 4.289005 16 H 2.749392 2.134099 2.799975 3.097116 3.859250 11 12 13 14 15 11 C 0.000000 12 H 1.079931 0.000000 13 H 1.081093 1.804600 0.000000 14 C 3.012942 4.092255 2.812715 0.000000 15 H 4.092255 5.171125 3.850836 1.079931 0.000000 16 H 2.812715 3.850836 2.237880 1.081093 1.804600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794160 2.5685330 1.8299270 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5441134716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731918431320E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001626852 0.000010363 -0.000364688 2 1 0.000179434 -0.000004453 -0.000060269 3 1 0.000097523 -0.000005237 0.000000775 4 6 0.001626866 -0.000009476 -0.000364647 5 1 0.000097521 0.000005289 0.000000782 6 1 0.000179433 0.000004553 -0.000060264 7 6 -0.000757719 0.000000226 0.000123734 8 6 -0.000757718 -0.000000629 0.000123748 9 1 -0.000057534 -0.000000464 0.000008022 10 1 -0.000057541 0.000000435 0.000008027 11 6 -0.000921701 -0.000017782 0.000241311 12 1 -0.000086516 -0.000002245 0.000028152 13 1 -0.000080289 -0.000002833 0.000022922 14 6 -0.000921786 0.000017268 0.000241318 15 1 -0.000086523 0.000002197 0.000028149 16 1 -0.000080304 0.000002786 0.000022928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626866 RMS 0.000425313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003974556 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.53150 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971200 0.664367 -0.414252 2 1 0 2.365281 1.262712 0.395136 3 1 0 1.569126 1.259002 -1.223571 4 6 0 1.971590 -0.663345 -0.414154 5 1 0 1.569867 -1.258335 -1.223387 6 1 0 2.366023 -1.261340 0.395321 7 6 0 -1.328830 -0.734413 -0.258638 8 6 0 -1.329230 0.733737 -0.258606 9 1 0 -1.867988 -1.185082 -1.097551 10 1 0 -1.868669 1.184150 -1.097475 11 6 0 -0.736934 1.506030 0.656269 12 1 0 -0.756588 2.585140 0.618864 13 1 0 -0.189820 1.118447 1.504313 14 6 0 -0.736153 -1.506424 0.656228 15 1 0 -0.755218 -2.585543 0.618774 16 1 0 -0.189288 -1.118581 1.504313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080937 0.000000 3 H 1.081782 1.803909 0.000000 4 C 1.327712 2.125944 2.124277 0.000000 5 H 2.124277 3.099674 2.517337 1.081782 0.000000 6 H 2.125944 2.524052 3.099674 1.080937 1.803909 7 C 3.587617 4.249986 3.647320 3.304847 3.099626 8 C 3.304826 3.789011 3.099602 3.587680 3.647454 9 H 4.315869 5.112766 4.219381 3.934667 3.440937 10 H 3.934661 4.490032 3.440921 4.315988 4.219611 11 C 3.031238 3.122680 2.985420 3.631543 4.061546 12 H 3.492495 3.397784 3.249947 4.366090 4.855778 13 H 2.925250 2.789199 3.248846 3.395144 4.023176 14 C 3.631531 4.165954 4.061469 3.031233 2.985336 15 H 4.366052 4.959495 4.855650 3.492459 3.249778 16 H 3.395217 3.664239 4.023216 2.925261 3.248770 6 7 8 9 10 6 H 0.000000 7 C 3.789097 0.000000 8 C 4.250041 1.468150 0.000000 9 H 4.490137 1.094334 2.162396 0.000000 10 H 5.112874 2.162396 1.094334 2.369232 0.000000 11 C 4.165906 2.491382 1.335757 3.405474 2.111883 12 H 4.959444 3.480934 2.127338 4.289040 2.478975 13 H 3.664095 2.799720 2.134043 3.859040 3.097120 14 C 3.122761 1.335757 2.491382 2.111883 3.405474 15 H 3.397880 2.127338 3.480934 2.478975 4.289040 16 H 2.789240 2.134043 2.799720 3.097120 3.859040 11 12 13 14 15 11 C 0.000000 12 H 1.079937 0.000000 13 H 1.081079 1.804559 0.000000 14 C 3.012454 4.091786 2.812059 0.000000 15 H 4.091786 5.170683 3.850117 1.079937 0.000000 16 H 2.812059 3.850117 2.237028 1.081079 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792834 2.5225744 1.8067893 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2651077550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729710025332E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001385146 0.000013616 -0.000285272 2 1 0.000158216 -0.000006705 -0.000059455 3 1 0.000078426 -0.000007505 0.000012728 4 6 0.001385159 -0.000012861 -0.000285235 5 1 0.000078422 0.000007548 0.000012733 6 1 0.000158213 0.000006792 -0.000059451 7 6 -0.000682241 0.000001411 0.000114361 8 6 -0.000682256 -0.000001773 0.000114383 9 1 -0.000056377 -0.000000449 0.000009986 10 1 -0.000056385 0.000000421 0.000009993 11 6 -0.000751061 -0.000013766 0.000172650 12 1 -0.000069448 -0.000001695 0.000020173 13 1 -0.000062602 -0.000002247 0.000014784 14 6 -0.000751140 0.000013348 0.000172660 15 1 -0.000069455 0.000001656 0.000020172 16 1 -0.000062617 0.000002211 0.000014791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385159 RMS 0.000360585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006555079 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.79276 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991781 0.664350 -0.418271 2 1 0 2.394798 1.262672 0.386758 3 1 0 1.580541 1.259025 -1.222978 4 6 0 1.992172 -0.663317 -0.418173 5 1 0 1.581282 -1.258352 -1.222793 6 1 0 2.395540 -1.261283 0.386944 7 6 0 -1.339174 -0.734427 -0.256841 8 6 0 -1.339574 0.733745 -0.256808 9 1 0 -1.878583 -1.185161 -1.095558 10 1 0 -1.879265 1.184224 -1.095481 11 6 0 -0.747873 1.505804 0.658569 12 1 0 -0.768504 2.584934 0.622072 13 1 0 -0.199873 1.118066 1.505960 14 6 0 -0.747093 -1.506204 0.658528 15 1 0 -0.767135 -2.585343 0.621982 16 1 0 -0.199343 -1.118205 1.505961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080964 0.000000 3 H 1.081808 1.803961 0.000000 4 C 1.327667 2.125901 2.124276 0.000000 5 H 2.124276 3.099681 2.517377 1.081808 0.000000 6 H 2.125901 2.523955 3.099681 1.080964 1.803961 7 C 3.616338 4.283126 3.664970 3.336008 3.120357 8 C 3.335988 3.826157 3.120333 3.616401 3.665103 9 H 4.342709 5.143046 4.237430 3.964077 3.462977 10 H 3.964074 4.524467 3.462963 4.342830 4.237661 11 C 3.061590 3.163759 3.003769 3.656816 4.074929 12 H 3.519961 3.436601 3.268066 4.388003 4.867840 13 H 2.951587 2.829459 3.261417 3.417700 4.033109 14 C 3.656806 4.196666 4.074854 3.061587 3.003686 15 H 4.387966 4.986017 4.867712 3.519926 3.267899 16 H 3.417776 3.694693 4.033152 2.951601 3.261344 6 7 8 9 10 6 H 0.000000 7 C 3.826242 0.000000 8 C 4.283181 1.468172 0.000000 9 H 4.524570 1.094335 2.162460 0.000000 10 H 5.143155 2.162460 1.094335 2.369385 0.000000 11 C 4.196617 2.491234 1.335702 3.405402 2.111908 12 H 4.985965 3.480849 2.127310 4.289073 2.479066 13 H 3.694546 2.799500 2.134003 3.858862 3.097132 14 C 3.163841 1.335702 2.491234 2.111908 3.405402 15 H 3.436698 2.127310 3.480849 2.479066 4.289073 16 H 2.829503 2.134003 2.799500 3.097132 3.858862 11 12 13 14 15 11 C 0.000000 12 H 1.079944 0.000000 13 H 1.081071 1.804522 0.000000 14 C 3.012008 4.091356 2.811473 0.000000 15 H 4.091356 5.170277 3.849473 1.079944 0.000000 16 H 2.811473 3.849473 2.236271 1.081071 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799853 2.4778790 1.7838556 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9917997779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000340 0.000000 -0.000033 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727833095814E-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=1.56D-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 0.001178012 0.000018729 -0.000218705 2 1 0.000138938 -0.000010286 -0.000062583 3 1 0.000062768 -0.000011051 0.000026668 4 6 0.001178027 -0.000018088 -0.000218671 5 1 0.000062763 0.000011088 0.000026673 6 1 0.000138933 0.000010360 -0.000062580 7 6 -0.000613097 0.000001904 0.000105508 8 6 -0.000613118 -0.000002229 0.000105536 9 1 -0.000054718 -0.000000306 0.000011673 10 1 -0.000054729 0.000000279 0.000011682 11 6 -0.000608517 -0.000009160 0.000115953 12 1 -0.000055704 -0.000001165 0.000013780 13 1 -0.000047624 -0.000001450 0.000007657 14 6 -0.000608588 0.000008821 0.000115966 15 1 -0.000055707 0.000001134 0.000013778 16 1 -0.000047640 0.000001422 0.000007666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178027 RMS 0.000305754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011439599 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.05401 # 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 2.012307 0.664336 -0.421839 2 1 0 2.426380 1.262638 0.377623 3 1 0 1.589895 1.259033 -1.220777 4 6 0 2.012698 -0.663293 -0.421741 5 1 0 1.590636 -1.258355 -1.220591 6 1 0 2.427123 -1.261233 0.377810 7 6 0 -1.350069 -0.734438 -0.254890 8 6 0 -1.350470 0.733751 -0.254856 9 1 0 -1.890619 -1.185224 -1.092848 10 1 0 -1.891304 1.184281 -1.092769 11 6 0 -0.758253 1.505617 0.660282 12 1 0 -0.779727 2.584764 0.624554 13 1 0 -0.208608 1.117764 1.506551 14 6 0 -0.757475 -1.506023 0.660241 15 1 0 -0.778358 -2.585179 0.624463 16 1 0 -0.208082 -1.117909 1.506555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081000 0.000000 3 H 1.081849 1.804052 0.000000 4 C 1.327629 2.125871 2.124277 0.000000 5 H 2.124277 3.099704 2.517388 1.081849 0.000000 6 H 2.125870 2.523871 3.099704 1.081000 1.804052 7 C 3.645548 4.318559 3.681067 3.367655 3.139239 8 C 3.367636 3.865792 3.139215 3.645611 3.681201 9 H 4.370808 5.175982 4.254966 3.994831 3.484366 10 H 3.994831 4.561862 3.484354 4.370931 4.255199 11 C 3.091075 3.206372 3.018773 3.681455 4.085892 12 H 3.546609 3.476796 3.282974 4.409335 4.877781 13 H 2.976030 2.870301 3.269999 3.438703 4.039868 14 C 3.681447 4.228746 4.085818 3.091074 3.018691 15 H 4.409299 5.013679 4.877653 3.546574 3.282807 16 H 3.438783 3.725840 4.039915 2.976048 3.269929 6 7 8 9 10 6 H 0.000000 7 C 3.865876 0.000000 8 C 4.318615 1.468189 0.000000 9 H 4.561962 1.094338 2.162512 0.000000 10 H 5.176094 2.162512 1.094338 2.369505 0.000000 11 C 4.228696 2.491111 1.335655 3.405341 2.111930 12 H 5.013627 3.480778 2.127289 4.289098 2.479144 13 H 3.725689 2.799332 2.133980 3.858729 3.097152 14 C 3.206455 1.335655 2.491111 2.111930 3.405341 15 H 3.476892 2.127289 3.480777 2.479144 4.289098 16 H 2.870350 2.133980 2.799332 3.097152 3.858730 11 12 13 14 15 11 C 0.000000 12 H 1.079951 0.000000 13 H 1.081069 1.804490 0.000000 14 C 3.011640 4.091003 2.811006 0.000000 15 H 4.091003 5.169943 3.848959 1.079951 0.000000 16 H 2.811006 3.848959 2.235673 1.081069 1.804490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815907 2.4345886 1.7611986 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7254823521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000363 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726233445972E-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=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001543 0.000026862 -0.000162988 2 1 0.000120399 -0.000015979 -0.000071021 3 1 0.000051260 -0.000016640 0.000044210 4 6 0.001001562 -0.000026319 -0.000162957 5 1 0.000051251 0.000016674 0.000044214 6 1 0.000120390 0.000016040 -0.000071019 7 6 -0.000550755 0.000001576 0.000097304 8 6 -0.000550791 -0.000001866 0.000097342 9 1 -0.000052591 -0.000000068 0.000013354 10 1 -0.000052606 0.000000041 0.000013368 11 6 -0.000489987 -0.000005937 0.000069109 12 1 -0.000044555 -0.000000793 0.000008750 13 1 -0.000035245 -0.000000692 0.000001224 14 6 -0.000490057 0.000005663 0.000069128 15 1 -0.000044556 0.000000767 0.000008746 16 1 -0.000035263 0.000000672 0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001562 RMS 0.000259731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020456887 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.31523 # 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 2.032666 0.664325 -0.424883 2 1 0 2.460417 1.262614 0.367424 3 1 0 1.596548 1.259024 -1.216505 4 6 0 2.033057 -0.663270 -0.424784 5 1 0 1.597289 -1.258343 -1.216319 6 1 0 2.461160 -1.261189 0.367612 7 6 0 -1.361494 -0.734447 -0.252797 8 6 0 -1.361896 0.733754 -0.252762 9 1 0 -1.904171 -1.185271 -1.089366 10 1 0 -1.904861 1.184321 -1.089283 11 6 0 -0.767980 1.505470 0.661343 12 1 0 -0.790203 2.584632 0.626277 13 1 0 -0.215806 1.117542 1.505936 14 6 0 -0.767204 -1.505881 0.661303 15 1 0 -0.788835 -2.585053 0.626186 16 1 0 -0.215286 -1.117691 1.505943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081050 0.000000 3 H 1.081911 1.804194 0.000000 4 C 1.327596 2.125855 2.124283 0.000000 5 H 2.124283 3.099751 2.517367 1.081911 0.000000 6 H 2.125855 2.523803 3.099750 1.081050 1.804194 7 C 3.675119 4.356596 3.694953 3.399650 3.155510 8 C 3.399632 3.908248 3.155488 3.675183 3.695087 9 H 4.400140 5.211910 4.271508 4.026899 3.504523 10 H 4.026903 4.602584 3.504516 4.400267 4.271745 11 C 3.119460 3.250833 3.029529 3.705255 4.093749 12 H 3.572269 3.518703 3.293884 4.429943 4.885052 13 H 2.998182 2.911946 3.273581 3.457797 4.042625 14 C 3.705248 4.262448 4.093676 3.119461 3.029449 15 H 4.429907 5.042731 4.884925 3.572234 3.293717 16 H 3.457883 3.757853 4.042677 2.998207 3.273518 6 7 8 9 10 6 H 0.000000 7 C 3.908330 0.000000 8 C 4.356652 1.468202 0.000000 9 H 4.602680 1.094344 2.162551 0.000000 10 H 5.212025 2.162551 1.094344 2.369592 0.000000 11 C 4.262397 2.491012 1.335616 3.405291 2.111949 12 H 5.042679 3.480723 2.127273 4.289117 2.479210 13 H 3.757698 2.799215 2.133971 3.858642 3.097181 14 C 3.250917 1.335616 2.491012 2.111949 3.405291 15 H 3.518799 2.127273 3.480723 2.479210 4.289117 16 H 2.912001 2.133971 2.799215 3.097181 3.858642 11 12 13 14 15 11 C 0.000000 12 H 1.079960 0.000000 13 H 1.081074 1.804462 0.000000 14 C 3.011352 4.090728 2.810657 0.000000 15 H 4.090727 5.169685 3.848575 1.079960 0.000000 16 H 2.810657 3.848575 2.235233 1.081074 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842319 2.3929004 1.7389317 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4680995812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724862362147E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000852347 0.000039710 -0.000116396 2 1 0.000100870 -0.000024925 -0.000086773 3 1 0.000045184 -0.000025395 0.000067571 4 6 0.000852374 -0.000039248 -0.000116367 5 1 0.000045170 0.000025429 0.000067572 6 1 0.000100855 0.000024971 -0.000086773 7 6 -0.000495287 0.000000281 0.000090184 8 6 -0.000495337 -0.000000538 0.000090233 9 1 -0.000050015 0.000000287 0.000015322 10 1 -0.000050030 -0.000000315 0.000015341 11 6 -0.000392182 -0.000004816 0.000030051 12 1 -0.000035497 -0.000000613 0.000004825 13 1 -0.000025344 -0.000000009 -0.000004852 14 6 -0.000392251 0.000004593 0.000030076 15 1 -0.000035497 0.000000592 0.000004820 16 1 -0.000025361 -0.000000004 -0.000004833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852374 RMS 0.000221747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036613013 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.57642 # 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 2.052696 0.664316 -0.427322 2 1 0 2.497269 1.262599 0.355770 3 1 0 1.599793 1.258995 -1.209603 4 6 0 2.053087 -0.663251 -0.427222 5 1 0 1.600534 -1.258313 -1.209415 6 1 0 2.498012 -1.261155 0.355959 7 6 0 -1.373397 -0.734455 -0.250581 8 6 0 -1.373800 0.733756 -0.250545 9 1 0 -1.919264 -1.185305 -1.085069 10 1 0 -1.919961 1.184347 -1.084981 11 6 0 -0.776938 1.505357 0.661690 12 1 0 -0.799849 2.584531 0.627213 13 1 0 -0.221252 1.117382 1.503971 14 6 0 -0.776163 -1.505772 0.661650 15 1 0 -0.798481 -2.584958 0.627120 16 1 0 -0.220739 -1.117534 1.503982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.082002 1.804403 0.000000 4 C 1.327567 2.125858 2.124294 0.000000 5 H 2.124293 3.099828 2.517307 1.082002 0.000000 6 H 2.125858 2.523754 3.099828 1.081120 1.804403 7 C 3.704850 4.397493 3.705863 3.431772 3.168289 8 C 3.431756 3.953792 3.168268 3.704915 3.706000 9 H 4.430598 5.251097 4.286476 4.060157 3.522751 10 H 4.060166 4.646914 3.522751 4.430730 4.286718 11 C 3.146446 3.297416 3.035010 3.727952 4.097716 12 H 3.596705 3.562608 3.299883 4.449626 4.889018 13 H 3.017615 2.954625 3.271046 3.474590 4.040457 14 C 3.727947 4.298000 4.097645 3.146449 3.034932 15 H 4.449589 5.073391 4.888890 3.596670 3.299716 16 H 3.474684 3.790909 4.040516 3.017649 3.270990 6 7 8 9 10 6 H 0.000000 7 C 3.953873 0.000000 8 C 4.397550 1.468211 0.000000 9 H 4.647004 1.094353 2.162581 0.000000 10 H 5.251216 2.162581 1.094353 2.369652 0.000000 11 C 4.297948 2.490935 1.335584 3.405251 2.111968 12 H 5.073339 3.480683 2.127263 4.289134 2.479269 13 H 3.790747 2.799141 2.133978 3.858593 3.097220 14 C 3.297500 1.335584 2.490935 2.111968 3.405251 15 H 3.562703 2.127263 3.480683 2.479269 4.289134 16 H 2.954689 2.133978 2.799141 3.097220 3.858593 11 12 13 14 15 11 C 0.000000 12 H 1.079969 0.000000 13 H 1.081087 1.804441 0.000000 14 C 3.011129 4.090517 2.810404 0.000000 15 H 4.090517 5.169490 3.848296 1.079969 0.000000 16 H 2.810404 3.848296 2.234916 1.081086 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880765 2.3530830 1.7172133 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2222794928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723675524785E-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=1.32D-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 0.000727521 0.000059425 -0.000077483 2 1 0.000077959 -0.000038579 -0.000112305 3 1 0.000046538 -0.000038753 0.000099395 4 6 0.000727559 -0.000059031 -0.000077458 5 1 0.000046516 0.000038793 0.000099394 6 1 0.000077938 0.000038607 -0.000112306 7 6 -0.000446525 -0.000002157 0.000084664 8 6 -0.000446588 0.000001930 0.000084724 9 1 -0.000046986 0.000000800 0.000017832 10 1 -0.000047003 -0.000000829 0.000017859 11 6 -0.000312456 -0.000005882 -0.000003060 12 1 -0.000028165 -0.000000620 0.000001759 13 1 -0.000017801 0.000000663 -0.000010884 14 6 -0.000312525 0.000005700 -0.000003028 15 1 -0.000028164 0.000000603 0.000001754 16 1 -0.000017818 -0.000000670 -0.000010857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727559 RMS 0.000191550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064317318 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.83756 # 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 2.072186 0.664310 -0.429081 2 1 0 2.537155 1.262595 0.342207 3 1 0 1.598967 1.258943 -1.199457 4 6 0 2.072576 -0.663233 -0.428981 5 1 0 1.599708 -1.258261 -1.199268 6 1 0 2.537898 -1.261129 0.342396 7 6 0 -1.385677 -0.734462 -0.248270 8 6 0 -1.386082 0.733756 -0.248232 9 1 0 -1.935832 -1.185328 -1.079944 10 1 0 -1.936537 1.184362 -1.079849 11 6 0 -0.785006 1.505268 0.661269 12 1 0 -0.808567 2.584456 0.627337 13 1 0 -0.224775 1.117268 1.500548 14 6 0 -0.784233 -1.505689 0.661231 15 1 0 -0.807197 -2.584888 0.627243 16 1 0 -0.224270 -1.117422 1.500565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081216 0.000000 3 H 1.082129 1.804698 0.000000 4 C 1.327543 2.125884 2.124311 0.000000 5 H 2.124311 3.099946 2.517203 1.082129 0.000000 6 H 2.125884 2.523725 3.099946 1.081216 1.804698 7 C 3.734444 4.441341 3.713020 3.463704 3.176679 8 C 3.463690 4.002509 3.176660 3.734511 3.713159 9 H 4.461949 5.293624 4.299250 4.094346 3.538305 10 H 4.094364 4.694921 3.538313 4.462088 4.299500 11 C 3.171690 3.346258 3.034189 3.749243 4.097018 12 H 3.619629 3.608666 3.300058 4.468141 4.889044 13 H 3.033919 2.998521 3.261308 3.488709 4.032478 14 C 3.749240 4.335527 4.096948 3.171696 3.034115 15 H 4.468103 5.105787 4.888915 3.619594 3.299890 16 H 3.488813 3.825147 4.032545 3.033965 3.261262 6 7 8 9 10 6 H 0.000000 7 C 4.002587 0.000000 8 C 4.441400 1.468218 0.000000 9 H 4.695003 1.094364 2.162604 0.000000 10 H 5.293749 2.162604 1.094364 2.369690 0.000000 11 C 4.335473 2.490875 1.335559 3.405222 2.111989 12 H 5.105736 3.480655 2.127260 4.289150 2.479328 13 H 3.824977 2.799100 2.133998 3.858575 3.097270 14 C 3.346344 1.335559 2.490875 2.111989 3.405222 15 H 3.608758 2.127260 3.480655 2.479328 4.289150 16 H 2.998596 2.133998 2.799100 3.097270 3.858576 11 12 13 14 15 11 C 0.000000 12 H 1.079978 0.000000 13 H 1.081107 1.804425 0.000000 14 C 3.010957 4.090358 2.810222 0.000000 15 H 4.090358 5.169344 3.848095 1.079978 0.000000 16 H 2.810222 3.848095 2.234690 1.081107 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932901 2.3154683 1.6962425 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9912164316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722632257700E-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=6.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000624552 0.000088085 -0.000045106 2 1 0.000048800 -0.000058343 -0.000149672 3 1 0.000057847 -0.000058105 0.000141883 4 6 0.000624607 -0.000087747 -0.000045079 5 1 0.000057814 0.000058158 0.000141878 6 1 0.000048766 0.000058348 -0.000149677 7 6 -0.000404211 -0.000005758 0.000081080 8 6 -0.000404290 0.000005563 0.000081158 9 1 -0.000043532 0.000001497 0.000021017 10 1 -0.000043548 -0.000001527 0.000021056 11 6 -0.000248613 -0.000008928 -0.000031618 12 1 -0.000022285 -0.000000781 -0.000000649 13 1 -0.000012461 0.000001383 -0.000017040 14 6 -0.000248687 0.000008774 -0.000031574 15 1 -0.000022283 0.000000766 -0.000000656 16 1 -0.000012476 -0.000001384 -0.000017000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624607 RMS 0.000169696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.105960882 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.09867 # 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 2.090897 0.664304 -0.430113 2 1 0 2.580005 1.262603 0.326265 3 1 0 1.593645 1.258865 -1.185495 4 6 0 2.091288 -0.663218 -0.430012 5 1 0 1.594386 -1.258185 -1.185305 6 1 0 2.580748 -1.261114 0.326455 7 6 0 -1.398183 -0.734468 -0.245896 8 6 0 -1.398591 0.733756 -0.245856 9 1 0 -1.953680 -1.185345 -1.074024 10 1 0 -1.954398 1.184368 -1.073920 11 6 0 -0.792085 1.505200 0.660063 12 1 0 -0.816272 2.584400 0.626653 13 1 0 -0.226304 1.117187 1.495641 14 6 0 -0.791315 -1.505625 0.660026 15 1 0 -0.814901 -2.584836 0.626556 16 1 0 -0.225812 -1.117342 1.495667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081339 0.000000 3 H 1.082296 1.805086 0.000000 4 C 1.327522 2.125931 2.124336 0.000000 5 H 2.124336 3.100106 2.517050 1.082296 0.000000 6 H 2.125931 2.523717 3.100106 1.081339 1.805086 7 C 3.763533 4.487944 3.715811 3.495051 3.179974 8 C 3.495040 4.054162 3.179958 3.763603 3.715953 9 H 4.493821 5.339247 4.309304 4.129060 3.550558 10 H 4.129088 4.746309 3.550579 4.493970 4.309564 11 C 3.194868 3.397245 3.026297 3.768839 4.091079 12 H 3.640763 3.656786 3.293725 4.485251 4.884662 13 H 3.046810 3.043675 3.243574 3.499888 4.018056 14 C 3.768838 4.374960 4.091012 3.194876 3.026226 15 H 4.485212 5.139878 4.884532 3.640726 3.293555 16 H 3.500005 3.860603 4.018135 3.046871 3.243543 6 7 8 9 10 6 H 0.000000 7 C 4.054237 0.000000 8 C 4.488005 1.468224 0.000000 9 H 4.746380 1.094378 2.162621 0.000000 10 H 5.339381 2.162621 1.094378 2.369713 0.000000 11 C 4.374905 2.490829 1.335540 3.405201 2.112014 12 H 5.139829 3.480639 2.127264 4.289169 2.479389 13 H 3.860421 2.799085 2.134031 3.858582 3.097332 14 C 3.397332 1.335539 2.490829 2.112013 3.405201 15 H 3.656875 2.127264 3.480639 2.479389 4.289169 16 H 3.043766 2.134031 2.799085 3.097332 3.858582 11 12 13 14 15 11 C 0.000000 12 H 1.079988 0.000000 13 H 1.081135 1.804416 0.000000 14 C 3.010825 4.090237 2.810094 0.000000 15 H 4.090237 5.169237 3.847951 1.079988 0.000000 16 H 2.810094 3.847951 2.234529 1.081135 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999913 2.2803949 1.6762340 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7782063092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721695492865E-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=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000541150 0.000126372 -0.000018417 2 1 0.000010939 -0.000084672 -0.000198687 3 1 0.000081255 -0.000083905 0.000194945 4 6 0.000541224 -0.000126079 -0.000018386 5 1 0.000081207 0.000083981 0.000194936 6 1 0.000010892 0.000084645 -0.000198697 7 6 -0.000368040 -0.000010303 0.000079399 8 6 -0.000368137 0.000010140 0.000079501 9 1 -0.000039766 0.000002344 0.000024762 10 1 -0.000039778 -0.000002378 0.000024819 11 6 -0.000198719 -0.000013465 -0.000056369 12 1 -0.000017643 -0.000001051 -0.000002548 13 1 -0.000009066 0.000002161 -0.000023224 14 6 -0.000198800 0.000013327 -0.000056309 15 1 -0.000017641 0.000001038 -0.000002557 16 1 -0.000009076 -0.000002155 -0.000023166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541224 RMS 0.000157517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169367923 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.35976 # 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 2.108627 0.664300 -0.430419 2 1 0 2.625364 1.262621 0.307551 3 1 0 1.583861 1.258759 -1.167331 4 6 0 2.109018 -0.663204 -0.430319 5 1 0 1.584602 -1.258084 -1.167141 6 1 0 2.626107 -1.261108 0.307743 7 6 0 -1.410728 -0.734474 -0.243498 8 6 0 -1.411140 0.733755 -0.243454 9 1 0 -1.972489 -1.185355 -1.067406 10 1 0 -1.973224 1.184369 -1.067289 11 6 0 -0.798144 1.505148 0.658109 12 1 0 -0.822941 2.584361 0.625208 13 1 0 -0.225935 1.117132 1.489342 14 6 0 -0.797377 -1.505576 0.658073 15 1 0 -0.821567 -2.584800 0.625108 16 1 0 -0.225459 -1.117287 1.489380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081483 0.000000 3 H 1.082497 1.805553 0.000000 4 C 1.327504 2.125998 2.124364 0.000000 5 H 2.124364 3.100299 2.516844 1.082497 0.000000 6 H 2.125998 2.523729 3.100299 1.081483 1.805553 7 C 3.791750 4.536747 3.714028 3.525421 3.177937 8 C 3.525414 4.108123 3.177925 3.791824 3.714175 9 H 4.525758 5.387332 4.316400 4.163799 3.559233 10 H 4.163842 4.800346 3.559269 4.525921 4.316674 11 C 3.215780 3.449944 3.011127 3.786558 4.079763 12 H 3.659928 3.706576 3.280718 4.500800 4.875773 13 H 3.056260 3.089936 3.217660 3.508091 3.997074 14 C 3.786560 4.415986 4.079699 3.215792 3.011060 15 H 4.500758 5.175405 4.875640 3.659888 3.280546 16 H 3.508225 3.897162 3.997168 3.056341 3.217646 6 7 8 9 10 6 H 0.000000 7 C 4.108192 0.000000 8 C 4.536812 1.468229 0.000000 9 H 4.800402 1.094393 2.162636 0.000000 10 H 5.387478 2.162636 1.094393 2.369724 0.000000 11 C 4.415929 2.490795 1.335525 3.405187 2.112039 12 H 5.175360 3.480633 2.127274 4.289191 2.479451 13 H 3.896967 2.799091 2.134074 3.858608 3.097403 14 C 3.450035 1.335525 2.490795 2.112039 3.405186 15 H 3.706661 2.127274 3.480633 2.479450 4.289191 16 H 3.090046 2.134074 2.799091 3.097402 3.858609 11 12 13 14 15 11 C 0.000000 12 H 1.079999 0.000000 13 H 1.081170 1.804412 0.000000 14 C 3.010724 4.090148 2.810008 0.000000 15 H 4.090148 5.169161 3.847853 1.079999 0.000000 16 H 2.810008 3.847853 2.234419 1.081170 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082033 2.2480924 1.6573605 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5857351172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720832741432E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000475080 0.000171975 0.000003134 2 1 -0.000036082 -0.000115991 -0.000254975 3 1 0.000116897 -0.000114598 0.000254248 4 6 0.000475179 -0.000171719 0.000003171 5 1 0.000116830 0.000114705 0.000254235 6 1 -0.000036149 0.000115928 -0.000254989 7 6 -0.000337649 -0.000015195 0.000079101 8 6 -0.000337776 0.000015067 0.000079238 9 1 -0.000035928 0.000003238 0.000028633 10 1 -0.000035941 -0.000003277 0.000028717 11 6 -0.000160911 -0.000018653 -0.000077307 12 1 -0.000014066 -0.000001362 -0.000004033 13 1 -0.000007204 0.000002928 -0.000028994 14 6 -0.000161007 0.000018522 -0.000077223 15 1 -0.000014059 0.000001349 -0.000004047 16 1 -0.000007213 -0.000002916 -0.000028909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475179 RMS 0.000155792 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 = 0.000000390 at pt 19 Maximum DWI gradient std dev = 0.248053694 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.62087 # 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 2.125284 0.664296 -0.430074 2 1 0 2.672423 1.262648 0.285845 3 1 0 1.570233 1.258627 -1.144893 4 6 0 2.125675 -0.663192 -0.429973 5 1 0 1.570974 -1.257958 -1.144701 6 1 0 2.673166 -1.261112 0.286037 7 6 0 -1.423139 -0.734480 -0.241106 8 6 0 -1.423558 0.733754 -0.241057 9 1 0 -1.991867 -1.185362 -1.060241 10 1 0 -1.992627 1.184365 -1.060105 11 6 0 -0.803250 1.505109 0.655506 12 1 0 -0.828643 2.584335 0.623107 13 1 0 -0.223950 1.117099 1.481868 14 6 0 -0.802487 -1.505540 0.655474 15 1 0 -0.827263 -2.584777 0.623002 16 1 0 -0.223498 -1.117254 1.481923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081631 0.000000 3 H 1.082717 1.806059 0.000000 4 C 1.327488 2.126073 2.124386 0.000000 5 H 2.124386 3.100501 2.516585 1.082717 0.000000 6 H 2.126073 2.523761 3.100501 1.081631 1.806059 7 C 3.818847 4.586919 3.708043 3.554551 3.170998 8 C 3.554551 4.163462 3.170993 3.818926 3.708195 9 H 4.557332 5.436939 4.320741 4.198101 3.564581 10 H 4.198166 4.855966 3.564642 4.557515 4.321036 11 C 3.234465 3.503675 2.989250 3.802420 4.063524 12 H 3.677148 3.757401 3.261584 4.514797 4.862769 13 H 3.062589 3.136978 3.184179 3.513589 3.970078 14 C 3.802426 4.458082 4.063464 3.234482 2.989188 15 H 4.514752 5.211925 4.862633 3.677104 3.261406 16 H 3.513749 3.934577 3.970195 3.062700 3.184193 6 7 8 9 10 6 H 0.000000 7 C 4.163525 0.000000 8 C 4.586989 1.468234 0.000000 9 H 4.856000 1.094408 2.162647 0.000000 10 H 5.437103 2.162647 1.094408 2.369727 0.000000 11 C 4.458022 2.490770 1.335514 3.405177 2.112065 12 H 5.211885 3.480635 2.127287 4.289214 2.479511 13 H 3.934359 2.799114 2.134124 3.858650 3.097479 14 C 3.503769 1.335514 2.490770 2.112065 3.405177 15 H 3.757478 2.127287 3.480635 2.479511 4.289214 16 H 3.137117 2.134124 2.799114 3.097478 3.858650 11 12 13 14 15 11 C 0.000000 12 H 1.080010 0.000000 13 H 1.081210 1.804413 0.000000 14 C 3.010649 4.090086 2.809959 0.000000 15 H 4.090086 5.169112 3.847795 1.080010 0.000000 16 H 2.809959 3.847795 2.234353 1.081210 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178253 2.2185531 1.6396829 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4144109851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720017925628E-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 0.000424085 0.000219274 0.000019812 2 1 -0.000089543 -0.000148501 -0.000310024 3 1 0.000161663 -0.000146379 0.000311284 4 6 0.000424207 -0.000219044 0.000019852 5 1 0.000161579 0.000146524 0.000311269 6 1 -0.000089627 0.000148393 -0.000310040 7 6 -0.000312533 -0.000019627 0.000079346 8 6 -0.000312692 0.000019546 0.000079537 9 1 -0.000032330 0.000004026 0.000031981 10 1 -0.000032332 -0.000004078 0.000032109 11 6 -0.000133394 -0.000023459 -0.000093824 12 1 -0.000011395 -0.000001640 -0.000005163 13 1 -0.000006399 0.000003577 -0.000033690 14 6 -0.000133507 0.000023314 -0.000093707 15 1 -0.000011389 0.000001624 -0.000005181 16 1 -0.000006392 -0.000003552 -0.000033561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424207 RMS 0.000162528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332838817 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.88201 # 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 2.140942 0.664293 -0.429208 2 1 0 2.720202 1.262684 0.261152 3 1 0 1.553892 1.258472 -1.118462 4 6 0 2.141333 -0.663180 -0.429107 5 1 0 1.554632 -1.257809 -1.118269 6 1 0 2.720945 -1.261123 0.261345 7 6 0 -1.435309 -0.734486 -0.238738 8 6 0 -1.435736 0.733754 -0.238684 9 1 0 -2.011445 -1.185365 -1.052702 10 1 0 -2.012237 1.184358 -1.052542 11 6 0 -0.807580 1.505083 0.652407 12 1 0 -0.833548 2.584322 0.620493 13 1 0 -0.220787 1.117089 1.473529 14 6 0 -0.806822 -1.505516 0.652378 15 1 0 -0.832162 -2.584767 0.620383 16 1 0 -0.220364 -1.117242 1.473606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.082934 1.806552 0.000000 4 C 1.327473 2.126146 2.124392 0.000000 5 H 2.124392 3.100684 2.516281 1.082934 0.000000 6 H 2.126146 2.523807 3.100684 1.081763 1.806553 7 C 3.844793 4.637548 3.698799 3.582414 3.160252 8 C 3.582422 4.219173 3.160255 3.844880 3.698959 9 H 4.588279 5.487043 4.322996 4.231680 3.567416 10 H 4.231774 4.912017 3.567508 4.588487 4.323316 11 C 3.251246 3.557680 2.961983 3.816690 4.043379 12 H 3.692692 3.808542 3.237547 4.527454 4.846511 13 H 3.066463 3.184411 3.144501 3.516957 3.938232 14 C 3.816702 4.500654 4.043324 3.251270 2.961928 15 H 4.527404 5.248925 4.846372 3.692641 3.237363 16 H 3.517150 3.972534 3.938378 3.066611 3.144550 6 7 8 9 10 6 H 0.000000 7 C 4.219227 0.000000 8 C 4.637624 1.468239 0.000000 9 H 4.912024 1.094423 2.162657 0.000000 10 H 5.487230 2.162657 1.094424 2.369723 0.000000 11 C 4.500590 2.490753 1.335504 3.405172 2.112087 12 H 5.248891 3.480643 2.127303 4.289238 2.479567 13 H 3.972287 2.799152 2.134178 3.858704 3.097555 14 C 3.557777 1.335504 2.490753 2.112087 3.405172 15 H 3.808610 2.127303 3.480643 2.479566 4.289238 16 H 3.184585 2.134178 2.799152 3.097555 3.858704 11 12 13 14 15 11 C 0.000000 12 H 1.080023 0.000000 13 H 1.081252 1.804416 0.000000 14 C 3.010598 4.090049 2.809943 0.000000 15 H 4.090049 5.169089 3.847775 1.080023 0.000000 16 H 2.809943 3.847775 2.234331 1.081252 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286386 2.1914645 1.6231064 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2623238944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719233359001E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 0.000385926 0.000261244 0.000031658 2 1 -0.000144089 -0.000177445 -0.000354240 3 1 0.000209743 -0.000174488 0.000356417 4 6 0.000386070 -0.000261035 0.000031703 5 1 0.000209642 0.000174671 0.000356400 6 1 -0.000144190 0.000177297 -0.000354259 7 6 -0.000291854 -0.000022918 0.000079307 8 6 -0.000292049 0.000022878 0.000079556 9 1 -0.000029192 0.000004586 0.000034250 10 1 -0.000029187 -0.000004648 0.000034418 11 6 -0.000114614 -0.000027009 -0.000105093 12 1 -0.000009529 -0.000001824 -0.000005941 13 1 -0.000006213 0.000004004 -0.000036722 14 6 -0.000114745 0.000026849 -0.000104937 15 1 -0.000009521 0.000001807 -0.000005965 16 1 -0.000006198 -0.000003970 -0.000036553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386070 RMS 0.000172958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419887168 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140552 0.664294 -0.429145 2 1 0 2.720775 1.262675 0.259206 3 1 0 1.552542 1.258450 -1.116401 4 6 0 2.140943 -0.663181 -0.429043 5 1 0 1.553283 -1.257788 -1.116209 6 1 0 2.721517 -1.261114 0.259399 7 6 0 -1.434943 -0.734486 -0.238863 8 6 0 -1.435370 0.733754 -0.238808 9 1 0 -2.010773 -1.185367 -1.052993 10 1 0 -2.011564 1.184361 -1.052833 11 6 0 -0.807530 1.505080 0.652459 12 1 0 -0.833470 2.584320 0.620534 13 1 0 -0.221070 1.117086 1.473769 14 6 0 -0.806772 -1.505513 0.652430 15 1 0 -0.832084 -2.584766 0.620424 16 1 0 -0.220646 -1.117240 1.473847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080992 0.000000 3 H 1.082173 1.804738 0.000000 4 C 1.327475 2.125749 2.123992 0.000000 5 H 2.123992 3.099602 2.516239 1.082173 0.000000 6 H 2.125749 2.523789 3.099602 1.080992 1.804738 7 C 3.844082 4.637533 3.696883 3.581650 3.158018 8 C 3.581658 4.219160 3.158021 3.844169 3.697042 9 H 4.587368 5.486558 4.321283 4.230691 3.565353 10 H 4.230784 4.911477 3.565443 4.587575 4.321602 11 C 3.250843 3.558418 2.959668 3.816346 4.041666 12 H 3.692308 3.809194 3.235418 4.527141 4.845066 13 H 3.066490 3.186034 3.142398 3.516980 3.936540 14 C 3.816358 4.501230 4.041612 3.250867 2.959613 15 H 4.527091 5.249389 4.844927 3.692257 3.235234 16 H 3.517172 3.973827 3.936685 3.066637 3.142446 6 7 8 9 10 6 H 0.000000 7 C 4.219214 0.000000 8 C 4.637610 1.468241 0.000000 9 H 4.911485 1.094387 2.162641 0.000000 10 H 5.486744 2.162641 1.094387 2.369728 0.000000 11 C 4.501167 2.490735 1.335472 3.405124 2.112009 12 H 5.249354 3.480634 2.127286 4.289205 2.479506 13 H 3.973582 2.799093 2.134102 3.858609 3.097437 14 C 3.558515 1.335472 2.490735 2.112009 3.405124 15 H 3.809262 2.127286 3.480634 2.479506 4.289205 16 H 3.186207 2.134102 2.799093 3.097437 3.858609 11 12 13 14 15 11 C 0.000000 12 H 1.080024 0.000000 13 H 1.081215 1.804389 0.000000 14 C 3.010594 4.090045 2.809924 0.000000 15 H 4.090045 5.169086 3.847759 1.080024 0.000000 16 H 2.809924 3.847758 2.234326 1.081214 1.804389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288447 2.1922405 1.6235015 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2736226054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719218527107E-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 0.000389184 0.000000424 0.000027696 2 1 0.000103262 -0.000000333 -0.000059033 3 1 -0.000037601 -0.000000776 0.000063614 4 6 0.000389177 -0.000000213 0.000027710 5 1 -0.000037602 0.000000761 0.000063616 6 1 0.000103261 0.000000383 -0.000059031 7 6 -0.000306437 -0.000000209 0.000059451 8 6 -0.000306667 0.000000045 0.000059633 9 1 -0.000041710 0.000000009 0.000016344 10 1 -0.000041787 -0.000000031 0.000016405 11 6 -0.000103887 -0.000000564 -0.000083765 12 1 -0.000009912 -0.000000015 -0.000006026 13 1 0.000007362 0.000000022 -0.000018487 14 6 -0.000104038 0.000000506 -0.000083658 15 1 -0.000009894 0.000000010 -0.000006040 16 1 0.000007289 -0.000000018 -0.000018431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389184 RMS 0.000109870 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 = 0.0007626957 Magnitude of analytic gradient = 0.0007612015 Magnitude of difference = 0.0000048374 Angle between gradients (degrees)= 0.3460 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692668350 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.14320 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155859 0.664290 -0.427982 2 1 0 2.767719 1.262725 0.233743 3 1 0 1.536342 1.258301 -1.088641 4 6 0 2.156249 -0.663169 -0.427880 5 1 0 1.537082 -1.257645 -1.088447 6 1 0 2.768460 -1.261142 0.233938 7 6 0 -1.447220 -0.734492 -0.236409 8 6 0 -1.447658 0.733754 -0.236346 9 1 0 -2.030939 -1.185367 -1.044975 10 1 0 -2.031772 1.184350 -1.044782 11 6 0 -0.811407 1.505067 0.648983 12 1 0 -0.837922 2.584320 0.617531 13 1 0 -0.216989 1.117101 1.464672 14 6 0 -0.810656 -1.505502 0.648959 15 1 0 -0.836527 -2.584768 0.617413 16 1 0 -0.216605 -1.117253 1.464779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081840 0.000000 3 H 1.083106 1.806933 0.000000 4 C 1.327459 2.126195 2.124367 0.000000 5 H 2.124367 3.100793 2.515946 1.083106 0.000000 6 H 2.126195 2.523867 3.100793 1.081840 1.806933 7 C 3.869815 4.687817 3.687705 3.609257 3.147335 8 C 3.609277 4.274364 3.147350 3.869912 3.687874 9 H 4.618570 5.536731 4.324224 4.264510 3.569018 10 H 4.264641 4.967483 3.569150 4.618811 4.324577 11 C 3.266715 3.611273 2.931238 3.829865 4.020776 12 H 3.707066 3.859346 3.210371 4.539177 4.828219 13 H 3.068807 3.231852 3.100566 3.519001 3.903152 14 C 3.829884 4.543154 4.020729 3.266747 2.931192 15 H 4.539119 5.285924 4.828075 3.707005 3.210177 16 H 3.519236 4.010727 3.903336 3.069004 3.100660 6 7 8 9 10 6 H 0.000000 7 C 4.274406 0.000000 8 C 4.687902 1.468246 0.000000 9 H 4.967454 1.094438 2.162666 0.000000 10 H 5.536948 2.162666 1.094439 2.369716 0.000000 11 C 4.543085 2.490743 1.335495 3.405171 2.112106 12 H 5.285898 3.480657 2.127318 4.289261 2.479614 13 H 4.010443 2.799204 2.134236 3.858770 3.097632 14 C 3.611375 1.335495 2.490743 2.112106 3.405171 15 H 3.859401 2.127318 3.480657 2.479613 4.289261 16 H 3.232072 2.134235 2.799204 3.097631 3.858770 11 12 13 14 15 11 C 0.000000 12 H 1.080037 0.000000 13 H 1.081295 1.804422 0.000000 14 C 3.010569 4.090034 2.809960 0.000000 15 H 4.090034 5.169089 3.847793 1.080037 0.000000 16 H 2.809960 3.847793 2.234354 1.081294 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403344 2.1662227 1.6073785 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1251035838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718470147989E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-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 0.000358374 0.000285362 0.000038502 2 1 -0.000186255 -0.000194193 -0.000372626 3 1 0.000247078 -0.000190347 0.000374748 4 6 0.000358522 -0.000285166 0.000038554 5 1 0.000246971 0.000190560 0.000374733 6 1 -0.000186363 0.000194013 -0.000372644 7 6 -0.000274205 -0.000025055 0.000078691 8 6 -0.000274442 0.000025068 0.000079014 9 1 -0.000026387 0.000004910 0.000035336 10 1 -0.000026370 -0.000004988 0.000035559 11 6 -0.000103469 -0.000029263 -0.000110727 12 1 -0.000008361 -0.000001927 -0.000006360 13 1 -0.000006575 0.000004221 -0.000038043 14 6 -0.000103622 0.000029072 -0.000110525 15 1 -0.000008352 0.000001907 -0.000006393 16 1 -0.000006544 -0.000004174 -0.000037818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374748 RMS 0.000179096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462005408 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155405 0.664291 -0.427910 2 1 0 2.768211 1.262713 0.231570 3 1 0 1.534950 1.258277 -1.086346 4 6 0 2.155795 -0.663170 -0.427807 5 1 0 1.535690 -1.257622 -1.086152 6 1 0 2.768953 -1.261130 0.231764 7 6 0 -1.446780 -0.734493 -0.236567 8 6 0 -1.447217 0.733755 -0.236505 9 1 0 -2.030120 -1.185369 -1.045353 10 1 0 -2.030951 1.184352 -1.045161 11 6 0 -0.811363 1.505064 0.649059 12 1 0 -0.837847 2.584319 0.617592 13 1 0 -0.217353 1.117099 1.464993 14 6 0 -0.810612 -1.505500 0.649035 15 1 0 -0.836452 -2.584767 0.617475 16 1 0 -0.216968 -1.117251 1.465099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 H 1.082276 1.804953 0.000000 4 C 1.327460 2.125760 2.123930 0.000000 5 H 2.123930 3.099612 2.515900 1.082276 0.000000 6 H 2.125760 2.523844 3.099612 1.080997 1.804953 7 C 3.868972 4.687658 3.685644 3.608353 3.144930 8 C 3.608372 4.274193 3.144944 3.869069 3.685813 9 H 4.617477 5.536029 4.322362 4.263325 3.566775 10 H 4.263454 4.966703 3.566905 4.617717 4.322713 11 C 3.266263 3.611978 2.928774 3.829479 4.018962 12 H 3.706634 3.859962 3.208108 4.538825 4.826690 13 H 3.068892 3.233594 3.098358 3.519074 3.901384 14 C 3.829498 4.543705 4.018914 3.266295 2.928728 15 H 4.538768 5.286362 4.826546 3.706575 3.207914 16 H 3.519308 4.012121 3.901567 3.069086 3.098451 6 7 8 9 10 6 H 0.000000 7 C 4.274235 0.000000 8 C 4.687743 1.468248 0.000000 9 H 4.966676 1.094399 2.162648 0.000000 10 H 5.536245 2.162648 1.094399 2.369722 0.000000 11 C 4.543636 2.490724 1.335460 3.405119 2.112021 12 H 5.286336 3.480647 2.127299 4.289225 2.479547 13 H 4.011839 2.799141 2.134153 3.858668 3.097504 14 C 3.612079 1.335460 2.490724 2.112021 3.405119 15 H 3.860017 2.127299 3.480647 2.479547 4.289224 16 H 3.233812 2.134153 2.799141 3.097504 3.858668 11 12 13 14 15 11 C 0.000000 12 H 1.080038 0.000000 13 H 1.081255 1.804393 0.000000 14 C 3.010564 4.090030 2.809941 0.000000 15 H 4.090030 5.169086 3.847776 1.080038 0.000000 16 H 2.809940 3.847776 2.234350 1.081255 1.804393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405165 2.1671035 1.6078377 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1376874569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718452665578E-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 0.000361972 0.000000613 0.000033279 2 1 0.000098796 -0.000000476 -0.000063307 3 1 -0.000037669 -0.000000932 0.000068687 4 6 0.000361959 -0.000000417 0.000033300 5 1 -0.000037672 0.000000918 0.000068690 6 1 0.000098793 0.000000524 -0.000063304 7 6 -0.000290640 -0.000000248 0.000056972 8 6 -0.000290928 0.000000093 0.000057203 9 1 -0.000040002 0.000000018 0.000016117 10 1 -0.000040098 -0.000000039 0.000016194 11 6 -0.000091322 -0.000000323 -0.000086962 12 1 -0.000008745 0.000000006 -0.000006388 13 1 0.000007939 0.000000076 -0.000018659 14 6 -0.000091507 0.000000271 -0.000086826 15 1 -0.000008724 -0.000000011 -0.000006406 16 1 0.000007849 -0.000000072 -0.000018588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361972 RMS 0.000103712 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 = 0.0007207416 Magnitude of analytic gradient = 0.0007185353 Magnitude of difference = 0.0000063799 Angle between gradients (degrees)= 0.4766 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000997 at pt 90 Maximum DWI gradient std dev = 0.765460108 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40441 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170344 0.664287 -0.426581 2 1 0 2.814346 1.262767 0.203965 3 1 0 1.518842 1.258121 -1.056164 4 6 0 2.170734 -0.663158 -0.426478 5 1 0 1.519580 -1.257472 -1.055968 6 1 0 2.815086 -1.261162 0.204162 7 6 0 -1.458910 -0.734499 -0.234104 8 6 0 -1.459361 0.733755 -0.234031 9 1 0 -2.050165 -1.185367 -1.037199 10 1 0 -2.051051 1.184340 -1.036964 11 6 0 -0.815008 1.505060 0.645411 12 1 0 -0.842031 2.584329 0.614385 13 1 0 -0.213052 1.117136 1.455627 14 6 0 -0.814266 -1.505498 0.645393 15 1 0 -0.840625 -2.584780 0.614257 16 1 0 -0.212718 -1.117286 1.455773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.083267 1.807284 0.000000 4 C 1.327445 2.126237 2.124330 0.000000 5 H 2.124330 3.100879 2.515592 1.083267 0.000000 6 H 2.126236 2.523929 3.100879 1.081899 1.807284 7 C 3.894244 4.737266 3.676047 3.635438 3.133746 8 C 3.635473 4.328540 3.133777 3.894353 3.676228 9 H 4.648308 5.585455 4.325367 4.296704 3.570522 10 H 4.296883 5.021767 3.570708 4.648592 4.325762 11 C 3.281524 3.664122 2.898827 3.842495 3.997071 12 H 3.720831 3.909484 3.181712 4.550420 4.809025 13 H 3.070563 3.279177 3.054248 3.520540 3.866379 14 C 3.842524 4.585299 3.997034 3.281565 2.898790 15 H 4.550353 5.322665 4.808875 3.720758 3.181504 16 H 3.520830 4.049048 3.866611 3.070821 3.054399 6 7 8 9 10 6 H 0.000000 7 C 4.328567 0.000000 8 C 4.737362 1.468254 0.000000 9 H 5.021691 1.094452 2.162674 0.000000 10 H 5.585711 2.162674 1.094453 2.369708 0.000000 11 C 4.585223 2.490740 1.335485 3.405171 2.112120 12 H 5.322649 3.480675 2.127330 4.289281 2.479648 13 H 4.048714 2.799269 2.134294 3.858845 3.097703 14 C 3.664230 1.335485 2.490740 2.112119 3.405171 15 H 3.909522 2.127330 3.480675 2.479647 4.289281 16 H 3.279455 2.134293 2.799269 3.097702 3.858846 11 12 13 14 15 11 C 0.000000 12 H 1.080053 0.000000 13 H 1.081335 1.804427 0.000000 14 C 3.010558 4.090039 2.810008 0.000000 15 H 4.090039 5.169109 3.847848 1.080053 0.000000 16 H 2.810007 3.847847 2.234422 1.081334 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525801 2.1421619 1.5922043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9972250051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717730463062E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 0.000339426 0.000303240 0.000040302 2 1 -0.000226520 -0.000206856 -0.000379771 3 1 0.000283777 -0.000201947 0.000380850 4 6 0.000339566 -0.000303055 0.000040363 5 1 0.000283669 0.000202194 0.000380846 6 1 -0.000226629 0.000206641 -0.000379783 7 6 -0.000258780 -0.000025416 0.000076687 8 6 -0.000259069 0.000025485 0.000077099 9 1 -0.000024107 0.000004895 0.000034760 10 1 -0.000024079 -0.000004990 0.000035047 11 6 -0.000098643 -0.000029512 -0.000109878 12 1 -0.000007803 -0.000001892 -0.000006395 13 1 -0.000007119 0.000004147 -0.000037176 14 6 -0.000098822 0.000029283 -0.000109621 15 1 -0.000007792 0.000001869 -0.000006437 16 1 -0.000007073 -0.000004087 -0.000036892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380850 RMS 0.000184063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511526997 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169837 0.664288 -0.426506 2 1 0 2.814760 1.262754 0.201569 3 1 0 1.517429 1.258098 -1.053651 4 6 0 2.170226 -0.663159 -0.426402 5 1 0 1.518167 -1.257449 -1.053455 6 1 0 2.815500 -1.261149 0.201766 7 6 0 -1.458409 -0.734500 -0.234290 8 6 0 -1.458860 0.733756 -0.234217 9 1 0 -2.049227 -1.185370 -1.037652 10 1 0 -2.050111 1.184343 -1.037418 11 6 0 -0.814967 1.505058 0.645510 12 1 0 -0.841957 2.584329 0.614465 13 1 0 -0.213481 1.117135 1.456023 14 6 0 -0.814225 -1.505496 0.645492 15 1 0 -0.840551 -2.584779 0.614337 16 1 0 -0.213145 -1.117285 1.456168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.082386 1.805178 0.000000 4 C 1.327446 2.125773 2.123867 0.000000 5 H 2.123867 3.099623 2.515547 1.082386 0.000000 6 H 2.125773 2.523903 3.099623 1.081002 1.805178 7 C 3.893292 4.736979 3.673883 3.634418 3.131216 8 C 3.634452 4.328230 3.131246 3.893401 3.674063 9 H 4.647067 5.584563 4.323404 4.295360 3.568157 10 H 4.295537 5.020777 3.568339 4.647349 4.323796 11 C 3.281032 3.664794 2.896241 3.842075 3.995178 12 H 3.720360 3.910066 3.179339 4.550036 4.807431 13 H 3.070699 3.281022 3.051948 3.520658 3.864548 14 C 3.842104 4.585826 3.995140 3.281073 2.896204 15 H 4.549969 5.323080 4.807282 3.720288 3.179132 16 H 3.520946 4.050532 3.864779 3.070954 3.052096 6 7 8 9 10 6 H 0.000000 7 C 4.328257 0.000000 8 C 4.737075 1.468256 0.000000 9 H 5.020704 1.094413 2.162657 0.000000 10 H 5.584817 2.162657 1.094413 2.369713 0.000000 11 C 4.585750 2.490720 1.335449 3.405119 2.112034 12 H 5.323064 3.480664 2.127311 4.289244 2.479579 13 H 4.050200 2.799206 2.134211 3.858744 3.097575 14 C 3.664901 1.335449 2.490720 2.112034 3.405119 15 H 3.910105 2.127311 3.480664 2.479579 4.289244 16 H 3.281297 2.134211 2.799206 3.097575 3.858744 11 12 13 14 15 11 C 0.000000 12 H 1.080054 0.000000 13 H 1.081296 1.804400 0.000000 14 C 3.010554 4.090036 2.809990 0.000000 15 H 4.090036 5.169108 3.847833 1.080054 0.000000 16 H 2.809989 3.847832 2.234420 1.081295 1.804399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527342 2.1431224 1.5927138 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0107817540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717710906795E-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 0.000343249 0.000000842 0.000033669 2 1 0.000092375 -0.000000656 -0.000065768 3 1 -0.000034344 -0.000001083 0.000071052 4 6 0.000343226 -0.000000654 0.000033706 5 1 -0.000034350 0.000001071 0.000071058 6 1 0.000092370 0.000000699 -0.000065762 7 6 -0.000275893 -0.000000287 0.000054697 8 6 -0.000276252 0.000000140 0.000054991 9 1 -0.000037884 0.000000025 0.000015531 10 1 -0.000038003 -0.000000045 0.000015629 11 6 -0.000086293 -0.000000127 -0.000085129 12 1 -0.000008193 0.000000024 -0.000006353 13 1 0.000007392 0.000000126 -0.000018036 14 6 -0.000086517 0.000000076 -0.000084962 15 1 -0.000008166 -0.000000029 -0.000006376 16 1 0.000007282 -0.000000123 -0.000017947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343249 RMS 0.000098768 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 = 0.0006871835 Magnitude of analytic gradient = 0.0006842881 Magnitude of difference = 0.0000079392 Angle between gradients (degrees)= 0.6177 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821911439 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66561 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184814 0.664284 -0.425205 2 1 0 2.859493 1.262807 0.172384 3 1 0 1.502821 1.257944 -1.022006 4 6 0 2.185202 -0.663147 -0.425099 5 1 0 1.503556 -1.257300 -1.021806 6 1 0 2.860230 -1.261181 0.172585 7 6 0 -1.470487 -0.734507 -0.231801 8 6 0 -1.470956 0.733756 -0.231713 9 1 0 -2.069041 -1.185368 -1.029493 10 1 0 -2.069997 1.184331 -1.029201 11 6 0 -0.818697 1.505062 0.641866 12 1 0 -0.846181 2.584347 0.611220 13 1 0 -0.209479 1.117192 1.446712 14 6 0 -0.817965 -1.505501 0.641856 15 1 0 -0.844759 -2.584800 0.611079 16 1 0 -0.209208 -1.117340 1.446909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.083383 1.807526 0.000000 4 C 1.327431 2.126253 2.124272 0.000000 5 H 2.124272 3.100903 2.515245 1.083383 0.000000 6 H 2.126253 2.523988 3.100903 1.081912 1.807526 7 C 3.918577 4.785536 3.665358 3.661492 3.121274 8 C 3.661546 4.381321 3.121327 3.918702 3.665552 9 H 4.677784 5.632807 4.327589 4.328578 3.573329 10 H 4.328819 5.074429 3.573583 4.678123 4.328036 11 C 3.296456 3.715936 2.866877 3.855250 3.973828 12 H 3.734669 3.958669 3.153504 4.561739 4.790229 13 H 3.072758 3.326215 3.007716 3.522469 3.829659 14 C 3.855291 4.626838 3.973804 3.296509 2.866851 15 H 4.561660 5.358920 4.790071 3.734579 3.153276 16 H 3.522831 4.087352 3.829957 3.073095 3.007940 6 7 8 9 10 6 H 0.000000 7 C 4.381327 0.000000 8 C 4.785645 1.468264 0.000000 9 H 5.074293 1.094465 2.162683 0.000000 10 H 5.633112 2.162683 1.094466 2.369699 0.000000 11 C 4.626751 2.490741 1.335475 3.405174 2.112128 12 H 5.358915 3.480695 2.127337 4.289298 2.479668 13 H 4.086952 2.799346 2.134352 3.858931 3.097770 14 C 3.716050 1.335475 2.490741 2.112127 3.405174 15 H 3.958686 2.127337 3.480695 2.479667 4.289298 16 H 3.326567 2.134351 2.799346 3.097769 3.858931 11 12 13 14 15 11 C 0.000000 12 H 1.080070 0.000000 13 H 1.081372 1.804433 0.000000 14 C 3.010563 4.090060 2.810084 0.000000 15 H 4.090060 5.169147 3.847936 1.080070 0.000000 16 H 2.810083 3.847935 2.234533 1.081371 1.804432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650062 2.1184882 1.5772118 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8721075095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717020479257E-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=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326502 0.000305693 0.000037166 2 1 -0.000252740 -0.000209002 -0.000366477 3 1 0.000307150 -0.000203082 0.000365962 4 6 0.000326608 -0.000305515 0.000037243 5 1 0.000307054 0.000203361 0.000365976 6 1 -0.000252841 0.000208756 -0.000366474 7 6 -0.000243993 -0.000024458 0.000073365 8 6 -0.000244344 0.000024592 0.000073885 9 1 -0.000022036 0.000004629 0.000032821 10 1 -0.000021994 -0.000004744 0.000033183 11 6 -0.000098969 -0.000028316 -0.000103006 12 1 -0.000007732 -0.000001779 -0.000006055 13 1 -0.000007918 0.000003862 -0.000034574 14 6 -0.000099174 0.000028037 -0.000102689 15 1 -0.000007718 0.000001752 -0.000006107 16 1 -0.000007854 -0.000003786 -0.000034219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366477 RMS 0.000182868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552913329 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184270 0.664284 -0.425120 2 1 0 2.859854 1.262794 0.169817 3 1 0 1.501393 1.257924 -1.019315 4 6 0 2.184658 -0.663148 -0.425014 5 1 0 1.502128 -1.257281 -1.019115 6 1 0 2.860591 -1.261167 0.170018 7 6 0 -1.469949 -0.734508 -0.232009 8 6 0 -1.470417 0.733757 -0.231921 9 1 0 -2.068034 -1.185370 -1.030000 10 1 0 -2.068986 1.184334 -1.029711 11 6 0 -0.818654 1.505060 0.641977 12 1 0 -0.846102 2.584347 0.611307 13 1 0 -0.209943 1.117193 1.447158 14 6 0 -0.817922 -1.505500 0.641967 15 1 0 -0.844681 -2.584800 0.611166 16 1 0 -0.209669 -1.117341 1.447352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.082496 1.805401 0.000000 4 C 1.327432 2.125785 2.123808 0.000000 5 H 2.123808 3.099637 2.515205 1.082496 0.000000 6 H 2.125785 2.523961 3.099637 1.081007 1.805401 7 C 3.917554 4.785172 3.663129 3.660395 3.118665 8 C 3.660449 4.380926 3.118717 3.917678 3.663322 9 H 4.676450 5.631797 4.325576 4.327136 3.570902 10 H 4.327374 5.073311 3.571153 4.676786 4.326020 11 C 3.295929 3.716591 2.864191 3.854799 3.971874 12 H 3.734163 3.959233 3.151041 4.561325 4.788587 13 H 3.072915 3.328130 3.005323 3.522606 3.827768 14 C 3.854840 4.627354 3.971850 3.295981 2.864164 15 H 4.561248 5.359323 4.788430 3.734075 3.150815 16 H 3.522965 4.088900 3.828063 3.073247 3.005544 6 7 8 9 10 6 H 0.000000 7 C 4.380933 0.000000 8 C 4.785280 1.468265 0.000000 9 H 5.073178 1.094428 2.162667 0.000000 10 H 5.632100 2.162667 1.094428 2.369704 0.000000 11 C 4.627268 2.490723 1.335440 3.405125 2.112045 12 H 5.359318 3.480684 2.127319 4.289263 2.479601 13 H 4.088504 2.799287 2.134273 3.858835 3.097648 14 C 3.716705 1.335440 2.490723 2.112045 3.405124 15 H 3.959250 2.127319 3.480684 2.479601 4.289262 16 H 3.328478 2.134273 2.799287 3.097648 3.858835 11 12 13 14 15 11 C 0.000000 12 H 1.080071 0.000000 13 H 1.081335 1.804408 0.000000 14 C 3.010560 4.090059 2.810069 0.000000 15 H 4.090059 5.169147 3.847924 1.080071 0.000000 16 H 2.810068 3.847923 2.234534 1.081335 1.804407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651368 2.1194965 1.5777530 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8861366569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717000757899E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000330328 0.000001091 0.000029337 2 1 0.000084120 -0.000000845 -0.000065665 3 1 -0.000028221 -0.000001203 0.000070073 4 6 0.000330284 -0.000000908 0.000029404 5 1 -0.000028230 0.000001195 0.000070085 6 1 0.000084113 0.000000884 -0.000065655 7 6 -0.000260878 -0.000000312 0.000052225 8 6 -0.000261324 0.000000175 0.000052598 9 1 -0.000035267 0.000000027 0.000014532 10 1 -0.000035414 -0.000000046 0.000014655 11 6 -0.000087319 0.000000010 -0.000078393 12 1 -0.000008130 0.000000036 -0.000005926 13 1 0.000005879 0.000000164 -0.000016616 14 6 -0.000087590 -0.000000065 -0.000078191 15 1 -0.000008096 -0.000000041 -0.000005957 16 1 0.000005744 -0.000000161 -0.000016505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330328 RMS 0.000094347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006569817 Magnitude of analytic gradient = 0.0006536544 Magnitude of difference = 0.0000090703 Angle between gradients (degrees)= 0.7378 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.855896343 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92675 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199643 0.664281 -0.424027 2 1 0 2.902816 1.262841 0.139668 3 1 0 1.489370 1.257783 -0.987181 4 6 0 2.200028 -0.663136 -0.423917 5 1 0 1.490099 -1.257143 -0.986972 6 1 0 2.903549 -1.261194 0.139877 7 6 0 -1.482040 -0.734516 -0.229492 8 6 0 -1.482532 0.733759 -0.229384 9 1 0 -2.087469 -1.185370 -1.021999 10 1 0 -2.088516 1.184324 -1.021633 11 6 0 -0.822764 1.505068 0.638516 12 1 0 -0.850655 2.584370 0.608196 13 1 0 -0.206742 1.117265 1.438242 14 6 0 -0.822047 -1.505510 0.638516 15 1 0 -0.849212 -2.584826 0.608036 16 1 0 -0.206554 -1.117413 1.438506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081887 0.000000 3 H 1.083455 1.807663 0.000000 4 C 1.327417 2.126247 2.124201 0.000000 5 H 2.124201 3.100873 2.514926 1.083455 0.000000 6 H 2.126247 2.524036 3.100872 1.081887 1.807663 7 C 3.943256 4.832461 3.656860 3.687889 3.111354 8 C 3.687971 4.432540 3.111440 3.943401 3.657071 9 H 4.707240 5.678570 4.331742 4.360397 3.578459 10 H 4.360721 5.125250 3.578806 4.707651 4.332256 11 C 3.312229 3.766626 2.837253 3.868739 3.952386 12 H 3.749206 4.006807 3.127423 4.573644 4.772935 13 H 3.076350 3.372957 2.962975 3.525622 3.794568 14 C 3.868798 4.667678 3.952382 3.312295 2.837237 15 H 4.573551 5.394593 4.772770 3.749092 3.127166 16 H 3.526081 4.125624 3.794954 3.076788 2.963292 6 7 8 9 10 6 H 0.000000 7 C 4.432518 0.000000 8 C 4.832587 1.468275 0.000000 9 H 5.125033 1.094477 2.162693 0.000000 10 H 5.678941 2.162694 1.094478 2.369694 0.000000 11 C 4.667575 2.490746 1.335463 3.405179 2.112131 12 H 5.394602 3.480714 2.127339 4.289311 2.479672 13 H 4.125134 2.799431 2.134408 3.859022 3.097831 14 C 3.766748 1.335463 2.490746 2.112130 3.405179 15 H 4.006793 2.127339 3.480715 2.479672 4.289310 16 H 3.373403 2.134406 2.799431 3.097828 3.859022 11 12 13 14 15 11 C 0.000000 12 H 1.080088 0.000000 13 H 1.081405 1.804438 0.000000 14 C 3.010578 4.090092 2.810180 0.000000 15 H 4.090093 5.169196 3.848050 1.080088 0.000000 16 H 2.810179 3.848048 2.234678 1.081403 1.804436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772271 2.0945316 1.5620896 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7435731220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716350127373E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316584 0.000295016 0.000029913 2 1 -0.000264310 -0.000202083 -0.000337440 3 1 0.000316177 -0.000195416 0.000335264 4 6 0.000316625 -0.000294842 0.000030013 5 1 0.000316110 0.000195733 0.000335311 6 1 -0.000264386 0.000201801 -0.000337411 7 6 -0.000228862 -0.000022201 0.000068398 8 6 -0.000229291 0.000022412 0.000069054 9 1 -0.000020171 0.000004126 0.000029573 10 1 -0.000020116 -0.000004266 0.000030027 11 6 -0.000102427 -0.000025731 -0.000090868 12 1 -0.000007985 -0.000001598 -0.000005381 13 1 -0.000008700 0.000003388 -0.000030482 14 6 -0.000102663 0.000025390 -0.000090483 15 1 -0.000007968 0.000001565 -0.000005447 16 1 -0.000008617 -0.000003295 -0.000030042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337440 RMS 0.000175920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579956504 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199087 0.664281 -0.423930 2 1 0 2.903136 1.262827 0.137004 3 1 0 1.487965 1.257768 -0.984378 4 6 0 2.199473 -0.663136 -0.423821 5 1 0 1.488694 -1.257128 -0.984169 6 1 0 2.903869 -1.261180 0.137212 7 6 0 -1.481499 -0.734516 -0.229709 8 6 0 -1.481990 0.733760 -0.229602 9 1 0 -2.086463 -1.185372 -1.022524 10 1 0 -2.087505 1.184326 -1.022161 11 6 0 -0.822714 1.505068 0.638625 12 1 0 -0.850568 2.584371 0.608277 13 1 0 -0.207198 1.117268 1.438697 14 6 0 -0.821996 -1.505510 0.638625 15 1 0 -0.849126 -2.584827 0.608118 16 1 0 -0.207005 -1.117415 1.438958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.082600 1.805611 0.000000 4 C 1.327418 2.125794 2.123756 0.000000 5 H 2.123756 3.099653 2.514895 1.082600 0.000000 6 H 2.125794 2.524008 3.099653 1.081013 1.805611 7 C 3.942217 4.832068 3.654646 3.686778 3.108759 8 C 3.686858 4.432115 3.108843 3.942360 3.654855 9 H 4.705898 5.677524 4.329772 4.358947 3.576083 10 H 4.359266 5.124092 3.576424 4.706304 4.330281 11 C 3.311681 3.767262 2.834526 3.868270 3.950417 12 H 3.748679 4.007352 3.124926 4.573213 4.771283 13 H 3.076489 3.374873 2.960509 3.525745 3.792635 14 C 3.868328 4.668182 3.950413 3.311745 2.834509 15 H 4.573121 5.394985 4.771119 3.748566 3.124671 16 H 3.526199 4.127180 3.793017 3.076922 2.960821 6 7 8 9 10 6 H 0.000000 7 C 4.432094 0.000000 8 C 4.832193 1.468276 0.000000 9 H 5.123880 1.094444 2.162679 0.000000 10 H 5.677892 2.162678 1.094444 2.369698 0.000000 11 C 4.668079 2.490730 1.335432 3.405135 2.112056 12 H 5.394994 3.480705 2.127322 4.289279 2.479611 13 H 4.126695 2.799380 2.134337 3.858937 3.097721 14 C 3.767383 1.335432 2.490730 2.112056 3.405134 15 H 4.007338 2.127322 3.480705 2.479611 4.289278 16 H 3.375314 2.134337 2.799380 3.097720 3.858937 11 12 13 14 15 11 C 0.000000 12 H 1.080089 0.000000 13 H 1.081372 1.804416 0.000000 14 C 3.010577 4.090093 2.810169 0.000000 15 H 4.090094 5.169199 3.848044 1.080090 0.000000 16 H 2.810168 3.848042 2.234683 1.081371 1.804415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773474 2.0955403 1.5626338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7574959929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716331916369E-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 0.000320171 0.000001268 0.000021419 2 1 0.000074681 -0.000000976 -0.000062805 3 1 -0.000020481 -0.000001239 0.000065790 4 6 0.000320096 -0.000001086 0.000021535 5 1 -0.000020495 0.000001236 0.000065810 6 1 0.000074668 0.000001009 -0.000062786 7 6 -0.000244569 -0.000000310 0.000049178 8 6 -0.000245122 0.000000183 0.000049647 9 1 -0.000032158 0.000000024 0.000013127 10 1 -0.000032339 -0.000000041 0.000013280 11 6 -0.000092292 0.000000077 -0.000067581 12 1 -0.000008393 0.000000040 -0.000005163 13 1 0.000003684 0.000000180 -0.000014521 14 6 -0.000092619 -0.000000140 -0.000067342 15 1 -0.000008350 -0.000000046 -0.000005202 16 1 0.000003518 -0.000000180 -0.000014384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320171 RMS 0.000089964 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 = 0.0006265568 Magnitude of analytic gradient = 0.0006232860 Magnitude of difference = 0.0000093223 Angle between gradients (degrees)= 0.8004 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872900360 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18781 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.215117 0.664279 -0.423195 2 1 0 2.944094 1.262866 0.106559 3 1 0 1.479272 1.257648 -0.952706 4 6 0 2.215498 -0.663125 -0.423078 5 1 0 1.479990 -1.257008 -0.952482 6 1 0 2.944817 -1.261200 0.106782 7 6 0 -1.493628 -0.734525 -0.227181 8 6 0 -1.494151 0.733762 -0.227047 9 1 0 -2.105349 -1.185375 -1.014859 10 1 0 -2.106517 1.184319 -1.014392 11 6 0 -0.827442 1.505075 0.635509 12 1 0 -0.855679 2.584395 0.605459 13 1 0 -0.205216 1.117348 1.430491 14 6 0 -0.826742 -1.505520 0.635523 15 1 0 -0.854208 -2.584854 0.605272 16 1 0 -0.205139 -1.117496 1.430843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081829 0.000000 3 H 1.083484 1.807699 0.000000 4 C 1.327404 2.126220 2.124123 0.000000 5 H 2.124124 3.100796 2.514656 1.083484 0.000000 6 H 2.126219 2.524066 3.100796 1.081829 1.807699 7 C 3.968610 4.877944 3.651475 3.714982 3.105070 8 C 3.715101 4.482105 3.105202 3.968780 3.651704 9 H 4.736846 5.722617 4.338401 4.392342 3.586597 10 H 4.392776 5.174107 3.587069 4.737353 4.339003 11 C 3.329408 3.816142 2.811507 3.883449 3.933836 12 H 3.764939 4.053840 3.104856 4.586545 4.758036 13 H 3.082116 3.419376 2.921782 3.530674 3.762453 14 C 3.883532 4.707757 3.933862 3.329488 2.811500 15 H 4.586434 5.429620 4.757862 3.764790 3.104554 16 H 3.531264 4.163835 3.762958 3.082687 2.922219 6 7 8 9 10 6 H 0.000000 7 C 4.482044 0.000000 8 C 4.878089 1.468287 0.000000 9 H 5.173781 1.094489 2.162706 0.000000 10 H 5.723074 2.162706 1.094490 2.369695 0.000000 11 C 4.707629 2.490752 1.335451 3.405185 2.112130 12 H 5.429645 3.480732 2.127335 4.289320 2.479662 13 H 4.163221 2.799520 2.134461 3.859116 3.097884 14 C 3.816271 1.335450 2.490752 2.112129 3.405184 15 H 4.053782 2.127335 3.480732 2.479661 4.289319 16 H 3.419943 2.134459 2.799520 3.097881 3.859116 11 12 13 14 15 11 C 0.000000 12 H 1.080107 0.000000 13 H 1.081431 1.804440 0.000000 14 C 3.010595 4.090128 2.810286 0.000000 15 H 4.090129 5.169249 3.848179 1.080107 0.000000 16 H 2.810284 3.848176 2.234845 1.081429 1.804438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888795 2.0698156 1.5466208 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6066839614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715727892773E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306257 0.000273076 0.000020181 2 1 -0.000260503 -0.000187264 -0.000297334 3 1 0.000309795 -0.000180351 0.000293912 4 6 0.000306188 -0.000272903 0.000020320 5 1 0.000309777 0.000180718 0.000294007 6 1 -0.000260533 0.000186936 -0.000297264 7 6 -0.000212567 -0.000018995 0.000061844 8 6 -0.000213101 0.000019292 0.000062670 9 1 -0.000018433 0.000003463 0.000025391 10 1 -0.000018367 -0.000003631 0.000025953 11 6 -0.000106561 -0.000022167 -0.000075311 12 1 -0.000008349 -0.000001378 -0.000004480 13 1 -0.000009267 0.000002805 -0.000025510 14 6 -0.000106842 0.000021751 -0.000074844 15 1 -0.000008326 0.000001340 -0.000004565 16 1 -0.000009168 -0.000002692 -0.000024970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309795 RMS 0.000163786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587852031 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214577 0.664279 -0.423087 2 1 0 2.944392 1.262852 0.103869 3 1 0 1.477920 1.257637 -0.949858 4 6 0 2.214957 -0.663125 -0.422970 5 1 0 1.478639 -1.256997 -0.949633 6 1 0 2.945115 -1.261187 0.104092 7 6 0 -1.493114 -0.734525 -0.227395 8 6 0 -1.493635 0.733762 -0.227262 9 1 0 -2.104404 -1.185376 -1.015368 10 1 0 -2.105566 1.184321 -1.014905 11 6 0 -0.827382 1.505076 0.635604 12 1 0 -0.855583 2.584397 0.605522 13 1 0 -0.205629 1.117352 1.430920 14 6 0 -0.826682 -1.505521 0.635617 15 1 0 -0.854114 -2.584857 0.605337 16 1 0 -0.205546 -1.117501 1.431268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081019 0.000000 3 H 1.082693 1.805798 0.000000 4 C 1.327404 2.125800 2.123714 0.000000 5 H 2.123714 3.099668 2.514635 1.082693 0.000000 6 H 2.125800 2.524039 3.099669 1.081019 1.805798 7 C 3.967609 4.877572 3.649343 3.713912 3.102567 8 C 3.714029 4.481704 3.102697 3.967777 3.649570 9 H 4.735569 5.721613 4.336548 4.390964 3.584362 10 H 4.391392 5.172997 3.584826 4.736071 4.337144 11 C 3.328856 3.816765 2.808796 3.882976 3.931890 12 H 3.764408 4.054374 3.102376 4.586111 4.756408 13 H 3.082209 3.421238 2.919267 3.530757 3.760496 14 C 3.883058 4.708253 3.931916 3.328934 2.808787 15 H 4.586001 5.430007 4.756235 3.764261 3.102077 16 H 3.531341 4.165354 3.760997 3.082773 2.919697 6 7 8 9 10 6 H 0.000000 7 C 4.481644 0.000000 8 C 4.877717 1.468288 0.000000 9 H 5.172676 1.094460 2.162693 0.000000 10 H 5.722066 2.162693 1.094461 2.369698 0.000000 11 C 4.708126 2.490739 1.335424 3.405147 2.112065 12 H 5.430033 3.480724 2.127320 4.289292 2.479608 13 H 4.164746 2.799477 2.134401 3.859045 3.097790 14 C 3.816893 1.335424 2.490739 2.112065 3.405146 15 H 4.054317 2.127320 3.480724 2.479608 4.289291 16 H 3.421799 2.134401 2.799477 3.097789 3.859045 11 12 13 14 15 11 C 0.000000 12 H 1.080108 0.000000 13 H 1.081403 1.804422 0.000000 14 C 3.010597 4.090131 2.810281 0.000000 15 H 4.090132 5.169254 3.848177 1.080108 0.000000 16 H 2.810280 3.848175 2.234853 1.081402 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890022 2.0707796 1.5471411 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6199677727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715712380398E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-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 0.000309500 0.000001355 0.000011760 2 1 0.000064957 -0.000001030 -0.000057792 3 1 -0.000012581 -0.000001198 0.000059140 4 6 0.000309375 -0.000001172 0.000011952 5 1 -0.000012604 0.000001201 0.000059173 6 1 0.000064936 0.000001058 -0.000057761 7 6 -0.000226344 -0.000000284 0.000045306 8 6 -0.000227034 0.000000168 0.000045900 9 1 -0.000028672 0.000000016 0.000011411 10 1 -0.000028897 -0.000000030 0.000011605 11 6 -0.000098486 0.000000065 -0.000054347 12 1 -0.000008769 0.000000037 -0.000004184 13 1 0.000001213 0.000000175 -0.000012018 14 6 -0.000098886 -0.000000141 -0.000054064 15 1 -0.000008716 -0.000000043 -0.000004234 16 1 0.000001008 -0.000000178 -0.000011848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309500 RMS 0.000085258 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 = 0.0005934747 Magnitude of analytic gradient = 0.0005906850 Magnitude of difference = 0.0000087779 Angle between gradients (degrees)= 0.8054 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869010091 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.44880 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231357 0.664278 -0.422801 2 1 0 2.983297 1.262881 0.073643 3 1 0 1.472777 1.257541 -0.919321 4 6 0 2.231728 -0.663113 -0.422671 5 1 0 1.473478 -1.256900 -0.919070 6 1 0 2.984003 -1.261198 0.073890 7 6 0 -1.505236 -0.734534 -0.224894 8 6 0 -1.505801 0.733765 -0.224723 9 1 0 -2.122536 -1.185383 -1.008222 10 1 0 -2.123870 1.184320 -1.007616 11 6 0 -0.832857 1.505079 0.632956 12 1 0 -0.861385 2.584416 0.603122 13 1 0 -0.205138 1.117432 1.423671 14 6 0 -0.832183 -1.505529 0.632987 15 1 0 -0.859876 -2.584880 0.602898 16 1 0 -0.205210 -1.117584 1.424145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081756 0.000000 3 H 1.083483 1.807671 0.000000 4 C 1.327391 2.126179 2.124049 0.000000 5 H 2.124049 3.100698 2.514441 1.083484 0.000000 6 H 2.126178 2.524079 3.100696 1.081756 1.807671 7 C 3.994742 4.921962 3.649541 3.742875 3.102819 8 C 3.743049 4.530009 3.103020 3.994944 3.649790 9 H 4.766586 5.764890 4.347649 4.424393 3.597830 10 H 4.424980 5.220962 3.598476 4.767222 4.348368 11 C 3.348280 3.864521 2.790482 3.899628 3.918737 12 H 3.782129 4.099802 3.086541 4.600658 4.745984 13 H 3.090520 3.465522 2.885245 3.538028 3.734118 14 C 3.899747 4.747088 3.918808 3.348377 2.790478 15 H 4.600522 5.464005 4.745801 3.781930 3.086173 16 H 3.538799 4.202028 3.734794 3.091269 2.885838 6 7 8 9 10 6 H 0.000000 7 C 4.529891 0.000000 8 C 4.922132 1.468299 0.000000 9 H 5.220484 1.094499 2.162720 0.000000 10 H 5.765464 2.162721 1.094500 2.369703 0.000000 11 C 4.746922 2.490756 1.335437 3.405191 2.112126 12 H 5.464050 3.480745 2.127324 4.289326 2.479640 13 H 4.201239 2.799607 2.134510 3.859207 3.097929 14 C 3.864655 1.335437 2.490756 2.112125 3.405190 15 H 4.099682 2.127325 3.480745 2.479639 4.289325 16 H 3.466251 2.134508 2.799606 3.097926 3.859207 11 12 13 14 15 11 C 0.000000 12 H 1.080126 0.000000 13 H 1.081449 1.804440 0.000000 14 C 3.010608 4.090158 2.810390 0.000000 15 H 4.090159 5.169297 3.848307 1.080126 0.000000 16 H 2.810388 3.848304 2.235016 1.081447 1.804437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996780 2.0441808 1.5307459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4589373116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715158809413E-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=1.28D-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 0.000292759 0.000245774 0.000010075 2 1 -0.000246482 -0.000168570 -0.000254198 3 1 0.000292941 -0.000161925 0.000250114 4 6 0.000292534 -0.000245596 0.000010270 5 1 0.000292997 0.000162364 0.000250272 6 1 -0.000246443 0.000168173 -0.000254069 7 6 -0.000194836 -0.000015230 0.000053987 8 6 -0.000195515 0.000015628 0.000055035 9 1 -0.000016804 0.000002721 0.000020722 10 1 -0.000016732 -0.000002923 0.000021419 11 6 -0.000109048 -0.000018044 -0.000058599 12 1 -0.000008620 -0.000001137 -0.000003493 13 1 -0.000009438 0.000002191 -0.000020283 14 6 -0.000109398 0.000017536 -0.000058029 15 1 -0.000008589 0.000001093 -0.000003602 16 1 -0.000009326 -0.000002056 -0.000019620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292997 RMS 0.000148991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573542728 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230855 0.664278 -0.422685 2 1 0 2.983572 1.262869 0.071001 3 1 0 1.471524 1.257535 -0.916505 4 6 0 2.231227 -0.663114 -0.422555 5 1 0 1.472225 -1.256893 -0.916254 6 1 0 2.984279 -1.261186 0.071249 7 6 0 -1.504771 -0.734534 -0.225094 8 6 0 -1.505335 0.733765 -0.224925 9 1 0 -2.121694 -1.185383 -1.008689 10 1 0 -2.123020 1.184321 -1.008088 11 6 0 -0.832790 1.505082 0.633032 12 1 0 -0.861283 2.584419 0.603165 13 1 0 -0.205489 1.117438 1.424051 14 6 0 -0.832114 -1.505531 0.633061 15 1 0 -0.859776 -2.584884 0.602942 16 1 0 -0.205554 -1.117590 1.424520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081027 0.000000 3 H 1.082772 1.805959 0.000000 4 C 1.327392 2.125801 2.123683 0.000000 5 H 2.123682 3.099684 2.514428 1.082772 0.000000 6 H 2.125801 2.524055 3.099684 1.081027 1.805959 7 C 3.993823 4.921637 3.647564 3.741894 3.100495 8 C 3.742065 4.529659 3.100694 3.994023 3.647810 9 H 4.765431 5.763975 4.345983 4.423148 3.595819 10 H 4.423728 5.219951 3.596456 4.766061 4.346694 11 C 3.347747 3.865122 2.787868 3.899171 3.916872 12 H 3.781618 4.100318 3.084154 4.600239 4.744426 13 H 3.090561 3.467277 2.882742 3.538066 3.732185 14 C 3.899289 4.747569 3.916943 3.347843 2.787863 15 H 4.600105 5.464383 4.744245 3.781421 3.083788 16 H 3.538829 4.203466 3.732855 3.091301 2.883327 6 7 8 9 10 6 H 0.000000 7 C 4.529542 0.000000 8 C 4.921807 1.468300 0.000000 9 H 5.219480 1.094477 2.162710 0.000000 10 H 5.764545 2.162710 1.094477 2.369705 0.000000 11 C 4.747405 2.490746 1.335416 3.405161 2.112073 12 H 5.464427 3.480739 2.127312 4.289303 2.479595 13 H 4.202684 2.799574 2.134462 3.859152 3.097854 14 C 3.865255 1.335416 2.490746 2.112073 3.405160 15 H 4.100199 2.127312 3.480739 2.479595 4.289301 16 H 3.467996 2.134461 2.799574 3.097853 3.859152 11 12 13 14 15 11 C 0.000000 12 H 1.080127 0.000000 13 H 1.081428 1.804426 0.000000 14 C 3.010613 4.090164 2.810390 0.000000 15 H 4.090165 5.169303 3.848311 1.080127 0.000000 16 H 2.810389 3.848309 2.235028 1.081427 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998082 2.0450608 1.5312197 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4711591554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715146247010E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295662 0.000001332 0.000002373 2 1 0.000055810 -0.000000995 -0.000051716 3 1 -0.000005819 -0.000001085 0.000051542 4 6 0.000295467 -0.000001141 0.000002673 5 1 -0.000005853 0.000001095 0.000051594 6 1 0.000055778 0.000001018 -0.000051669 7 6 -0.000206156 -0.000000243 0.000040591 8 6 -0.000207034 0.000000139 0.000041357 9 1 -0.000025002 0.000000006 0.000009543 10 1 -0.000025288 -0.000000017 0.000009790 11 6 -0.000103268 -0.000000003 -0.000040706 12 1 -0.000009052 0.000000028 -0.000003142 13 1 -0.000001115 0.000000152 -0.000009436 14 6 -0.000103772 -0.000000091 -0.000040361 15 1 -0.000008984 -0.000000035 -0.000003210 16 1 -0.000001375 -0.000000158 -0.000009222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295662 RMS 0.000079967 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 = 0.0005561247 Magnitude of analytic gradient = 0.0005540269 Magnitude of difference = 0.0000076856 Angle between gradients (degrees)= 0.7632 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854625168 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26098 NET REACTION COORDINATE UP TO THIS POINT = 10.70978 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248322 0.664279 -0.422871 2 1 0 3.020549 1.262888 0.041215 3 1 0 1.469667 1.257463 -0.887347 4 6 0 2.248679 -0.663102 -0.422719 5 1 0 1.470339 -1.256814 -0.887053 6 1 0 3.021228 -1.261189 0.041504 7 6 0 -1.516796 -0.734543 -0.222669 8 6 0 -1.517422 0.733768 -0.222446 9 1 0 -2.138886 -1.185394 -1.002211 10 1 0 -2.140456 1.184325 -1.001406 11 6 0 -0.839028 1.505078 0.630912 12 1 0 -0.867798 2.584431 0.601251 13 1 0 -0.206567 1.117510 1.417896 14 6 0 -0.838388 -1.505534 0.630966 15 1 0 -0.866234 -2.584902 0.600972 16 1 0 -0.206852 -1.117668 1.418542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081686 0.000000 3 H 1.083472 1.807621 0.000000 4 C 1.327381 2.126137 2.123985 0.000000 5 H 2.123986 3.100602 2.514277 1.083472 0.000000 6 H 2.126136 2.524077 3.100599 1.081685 1.807621 7 C 4.021554 4.964561 3.650869 3.771463 3.104376 8 C 3.771714 4.576316 3.104682 4.021800 3.651142 9 H 4.796303 5.805394 4.359174 4.456381 3.611768 10 H 4.457188 5.265853 3.612665 4.797122 4.360055 11 C 3.368848 3.911871 2.774256 3.917280 3.907101 12 H 3.800792 4.144799 3.072541 4.615996 4.736781 13 H 3.101665 3.511504 2.853680 3.547771 3.709746 14 C 3.917453 4.785746 3.907242 3.368965 2.774250 15 H 4.615830 5.497809 4.736591 3.800519 3.072070 16 H 3.548805 4.240306 3.710672 3.102661 2.854487 6 7 8 9 10 6 H 0.000000 7 C 4.576113 0.000000 8 C 4.964763 1.468311 0.000000 9 H 5.265156 1.094508 2.162738 0.000000 10 H 5.806134 2.162739 1.094510 2.369720 0.000000 11 C 4.785521 2.490757 1.335424 3.405197 2.112122 12 H 5.497876 3.480752 2.127309 4.289329 2.479610 13 H 4.239260 2.799689 2.134554 3.859294 3.097969 14 C 3.912008 1.335424 2.490757 2.112120 3.405196 15 H 4.144585 2.127309 3.480752 2.479610 4.289328 16 H 3.512454 2.134552 2.799688 3.097965 3.859293 11 12 13 14 15 11 C 0.000000 12 H 1.080144 0.000000 13 H 1.081462 1.804437 0.000000 14 C 3.010612 4.090179 2.810484 0.000000 15 H 4.090180 5.169334 3.848426 1.080144 0.000000 16 H 2.810481 3.848422 2.235179 1.081459 1.804433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094632 2.0177460 1.5145377 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3003258046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714644122516E-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 0.000274790 0.000219115 0.000001382 2 1 -0.000229205 -0.000150197 -0.000214715 3 1 0.000272415 -0.000144122 0.000210424 4 6 0.000274348 -0.000218927 0.000001661 5 1 0.000272578 0.000144676 0.000210666 6 1 -0.000229064 0.000149693 -0.000214507 7 6 -0.000175754 -0.000011428 0.000045440 8 6 -0.000176648 0.000011954 0.000046800 9 1 -0.000015202 0.000001997 0.000016092 10 1 -0.000015131 -0.000002241 0.000016971 11 6 -0.000108527 -0.000013923 -0.000042861 12 1 -0.000008665 -0.000000898 -0.000002548 13 1 -0.000009222 0.000001626 -0.000015402 14 6 -0.000108988 0.000013292 -0.000042142 15 1 -0.000008621 0.000000846 -0.000002690 16 1 -0.000009104 -0.000001462 -0.000014572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274790 RMS 0.000134144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.542742269 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247869 0.664279 -0.422754 2 1 0 3.020791 1.262877 0.038668 3 1 0 1.468541 1.257461 -0.884619 4 6 0 2.248226 -0.663103 -0.422602 5 1 0 1.469213 -1.256809 -0.884325 6 1 0 3.021471 -1.261179 0.038957 7 6 0 -1.516387 -0.734543 -0.222852 8 6 0 -1.517011 0.733768 -0.222630 9 1 0 -2.138156 -1.185394 -1.002628 10 1 0 -2.139716 1.184326 -1.001829 11 6 0 -0.838958 1.505081 0.630970 12 1 0 -0.867696 2.584436 0.601277 13 1 0 -0.206859 1.117518 1.418225 14 6 0 -0.838316 -1.505537 0.631022 15 1 0 -0.866134 -2.584906 0.600999 16 1 0 -0.207135 -1.117676 1.418865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.082837 1.806093 0.000000 4 C 1.327381 2.125800 2.123660 0.000000 5 H 2.123660 3.099698 2.514270 1.082837 0.000000 6 H 2.125800 2.524056 3.099699 1.081036 1.806093 7 C 4.020732 4.964279 3.649083 3.770586 3.102277 8 C 3.770835 4.576011 3.102580 4.020976 3.649353 9 H 4.795284 5.804572 4.357720 4.455285 3.610015 10 H 4.456083 5.264944 3.610900 4.796095 4.358591 11 C 3.368350 3.912435 2.771800 3.916854 3.905357 12 H 3.800314 4.145283 3.070301 4.615604 4.735327 13 H 3.101664 3.513123 2.851252 3.547774 3.707882 14 C 3.917025 4.786200 3.905498 3.368466 2.771793 15 H 4.615440 5.498167 4.735140 3.800044 3.069833 16 H 3.548798 4.241637 3.708801 3.102650 2.852049 6 7 8 9 10 6 H 0.000000 7 C 4.575811 0.000000 8 C 4.964480 1.468312 0.000000 9 H 5.264255 1.094492 2.162730 0.000000 10 H 5.805306 2.162730 1.094492 2.369721 0.000000 11 C 4.785978 2.490751 1.335407 3.405175 2.112081 12 H 5.498234 3.480748 2.127299 4.289312 2.479574 13 H 4.240601 2.799666 2.134518 3.859254 3.097912 14 C 3.912570 1.335407 2.490750 2.112081 3.405173 15 H 4.145071 2.127300 3.480748 2.479575 4.289309 16 H 3.514062 2.134518 2.799666 3.097911 3.859253 11 12 13 14 15 11 C 0.000000 12 H 1.080145 0.000000 13 H 1.081445 1.804427 0.000000 14 C 3.010618 4.090186 2.810489 0.000000 15 H 4.090188 5.169342 3.848435 1.080145 0.000000 16 H 2.810487 3.848431 2.235195 1.081444 1.804424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095968 2.0185278 1.5149576 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3113404180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714634061672E-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 0.000277433 0.000001246 -0.000005291 2 1 0.000047686 -0.000000909 -0.000045672 3 1 -0.000000823 -0.000000945 0.000044296 4 6 0.000277142 -0.000001041 -0.000004841 5 1 -0.000000872 0.000000963 0.000044372 6 1 0.000047638 0.000000925 -0.000045600 7 6 -0.000184479 -0.000000203 0.000035233 8 6 -0.000185623 0.000000110 0.000036242 9 1 -0.000021341 -0.000000003 0.000007676 10 1 -0.000021714 -0.000000005 0.000007999 11 6 -0.000104956 -0.000000091 -0.000028294 12 1 -0.000009104 0.000000016 -0.000002174 13 1 -0.000003009 0.000000123 -0.000007050 14 6 -0.000105616 -0.000000028 -0.000027859 15 1 -0.000009017 -0.000000026 -0.000002264 16 1 -0.000003347 -0.000000134 -0.000006772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277433 RMS 0.000073966 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 = 0.0005139185 Magnitude of analytic gradient = 0.0005124508 Magnitude of difference = 0.0000065048 Angle between gradients (degrees)= 0.7075 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847879288 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.97081 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265873 0.664281 -0.423379 2 1 0 3.056091 1.262890 0.009230 3 1 0 1.469414 1.257410 -0.856674 4 6 0 2.266206 -0.663091 -0.423191 5 1 0 1.470040 -1.256744 -0.856308 6 1 0 3.056725 -1.261177 0.009588 7 6 0 -1.528215 -0.734552 -0.220553 8 6 0 -1.528930 0.733771 -0.220251 9 1 0 -2.154271 -1.185409 -0.996923 10 1 0 -2.156189 1.184336 -0.995822 11 6 0 -0.845890 1.505070 0.629383 12 1 0 -0.874868 2.584439 0.599867 13 1 0 -0.209434 1.117580 1.413186 14 6 0 -0.845302 -1.505535 0.629470 15 1 0 -0.873224 -2.584919 0.599505 16 1 0 -0.210035 -1.117749 1.414086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081632 0.000000 3 H 1.083463 1.807585 0.000000 4 C 1.327372 2.126101 2.123937 0.000000 5 H 2.123939 3.100527 2.514154 1.083465 0.000000 6 H 2.126099 2.524067 3.100524 1.081631 1.807586 7 C 4.048824 5.005840 3.654907 3.800500 3.109083 8 C 3.800871 4.621152 3.109550 4.049132 3.655207 9 H 4.825762 5.844175 4.372428 4.488051 3.627739 10 H 4.489185 5.308876 3.629008 4.826849 4.373542 11 C 3.390914 3.958370 2.762305 3.936238 3.898515 12 H 3.820771 4.189008 3.062381 4.632434 4.730087 13 H 3.115381 3.557508 2.826721 3.559756 3.688990 14 C 3.936496 4.823872 3.898768 3.391060 2.762288 15 H 4.632227 5.531146 4.729895 3.820387 3.061752 16 H 3.561184 4.278860 3.690296 3.116741 2.827836 6 7 8 9 10 6 H 0.000000 7 C 4.620820 0.000000 8 C 5.006085 1.468323 0.000000 9 H 5.307852 1.094518 2.162758 0.000000 10 H 5.845157 2.162759 1.094519 2.369745 0.000000 11 C 4.823554 2.490756 1.335411 3.405203 2.112119 12 H 5.531241 3.480755 2.127290 4.289331 2.479576 13 H 4.277426 2.799764 2.134595 3.859375 3.098005 14 C 3.958507 1.335411 2.490755 2.112116 3.405202 15 H 4.188651 2.127291 3.480755 2.479575 4.289330 16 H 3.558779 2.134592 2.799763 3.097999 3.859374 11 12 13 14 15 11 C 0.000000 12 H 1.080161 0.000000 13 H 1.081468 1.804430 0.000000 14 C 3.010605 4.090188 2.810564 0.000000 15 H 4.090190 5.169359 3.848532 1.080162 0.000000 16 H 2.810561 3.848526 2.235329 1.081464 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181945 1.9907963 1.4981442 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1326257839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 -0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714182812384E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252650 0.000197703 -0.000005029 2 1 -0.000215153 -0.000135416 -0.000182690 3 1 0.000254610 -0.000129903 0.000178411 4 6 0.000251886 -0.000197491 -0.000004622 5 1 0.000254934 0.000130647 0.000178772 6 1 -0.000214858 0.000134732 -0.000182372 7 6 -0.000155724 -0.000007968 0.000036795 8 6 -0.000156945 0.000008658 0.000038609 9 1 -0.000013563 0.000001352 0.000011852 10 1 -0.000013509 -0.000001652 0.000012984 11 6 -0.000104766 -0.000010208 -0.000029336 12 1 -0.000008448 -0.000000678 -0.000001721 13 1 -0.000008713 0.000001154 -0.000011203 14 6 -0.000105409 0.000009409 -0.000028399 15 1 -0.000008386 0.000000617 -0.000001908 16 1 -0.000008605 -0.000000955 -0.000010143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254934 RMS 0.000121241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.579939800 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265460 0.664281 -0.423265 2 1 0 3.056287 1.262879 0.006775 3 1 0 1.468412 1.257410 -0.854038 4 6 0 2.265794 -0.663091 -0.423076 5 1 0 1.469038 -1.256741 -0.853671 6 1 0 3.056922 -1.261169 0.007133 7 6 0 -1.527852 -0.734552 -0.220719 8 6 0 -1.528564 0.733771 -0.220420 9 1 0 -2.153631 -1.185408 -0.997298 10 1 0 -2.155535 1.184336 -0.996206 11 6 0 -0.845818 1.505074 0.629428 12 1 0 -0.874768 2.584444 0.599880 13 1 0 -0.209681 1.117589 1.413477 14 6 0 -0.845229 -1.505539 0.629514 15 1 0 -0.873127 -2.584924 0.599520 16 1 0 -0.210269 -1.117759 1.414368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.082891 1.806205 0.000000 4 C 1.327373 2.125797 2.123645 0.000000 5 H 2.123644 3.099712 2.514151 1.082891 0.000000 6 H 2.125797 2.524049 3.099713 1.081046 1.806205 7 C 4.048083 5.005578 3.653300 3.799711 3.107195 8 C 3.800078 4.620869 3.107657 4.048388 3.653596 9 H 4.824855 5.843417 4.371164 4.487077 3.626217 10 H 4.488197 5.308035 3.627471 4.825931 4.372265 11 C 3.390450 3.958887 2.760014 3.935840 3.896892 12 H 3.820325 4.189451 3.060293 4.632068 4.728736 13 H 3.115354 3.558998 2.824388 3.559736 3.687208 14 C 3.936095 4.824289 3.897146 3.390593 2.759994 15 H 4.631863 5.531477 4.728548 3.819944 3.059669 16 H 3.561151 4.280087 3.688505 3.116699 2.825490 6 7 8 9 10 6 H 0.000000 7 C 4.620540 0.000000 8 C 5.005821 1.468324 0.000000 9 H 5.307022 1.094507 2.162753 0.000000 10 H 5.844390 2.162752 1.094507 2.369745 0.000000 11 C 4.823975 2.490752 1.335399 3.405188 2.112088 12 H 5.531571 3.480753 2.127283 4.289319 2.479548 13 H 4.278667 2.799750 2.134569 3.859349 3.097963 14 C 3.959022 1.335399 2.490752 2.112088 3.405186 15 H 4.189097 2.127283 3.480753 2.479549 4.289316 16 H 3.560255 2.134569 2.799750 3.097962 3.859348 11 12 13 14 15 11 C 0.000000 12 H 1.080162 0.000000 13 H 1.081456 1.804423 0.000000 14 C 3.010613 4.090197 2.810573 0.000000 15 H 4.090199 5.169369 3.848544 1.080162 0.000000 16 H 2.810571 3.848540 2.235349 1.081454 1.804420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183240 1.9914948 1.4985195 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1425989659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714174510577E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255130 0.000001172 -0.000010725 2 1 0.000040599 -0.000000828 -0.000040302 3 1 0.000002462 -0.000000826 0.000038093 4 6 0.000254697 -0.000000938 -0.000010061 5 1 0.000002388 0.000000857 0.000038205 6 1 0.000040529 0.000000838 -0.000040196 7 6 -0.000162023 -0.000000167 0.000029512 8 6 -0.000163562 0.000000084 0.000030882 9 1 -0.000017820 -0.000000008 0.000005910 10 1 -0.000018324 0.000000004 0.000006346 11 6 -0.000103158 -0.000000167 -0.000017897 12 1 -0.000008895 0.000000006 -0.000001347 13 1 -0.000004362 0.000000096 -0.000005000 14 6 -0.000104061 0.000000011 -0.000017323 15 1 -0.000008779 -0.000000019 -0.000001470 16 1 -0.000004821 -0.000000114 -0.000004626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255130 RMS 0.000067320 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 = 0.0004674383 Magnitude of analytic gradient = 0.0004664041 Magnitude of difference = 0.0000055994 Angle between gradients (degrees)= 0.6753 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860251734 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23190 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283839 0.664288 -0.424279 2 1 0 3.090187 1.262886 -0.022607 3 1 0 1.471422 1.257379 -0.826918 4 6 0 2.284133 -0.663078 -0.424030 5 1 0 1.471969 -1.256681 -0.826431 6 1 0 3.090745 -1.261165 -0.022134 7 6 0 -1.539389 -0.734561 -0.218594 8 6 0 -1.540243 0.733774 -0.218169 9 1 0 -2.168558 -1.185424 -0.992453 10 1 0 -2.171017 1.184351 -0.990890 11 6 0 -0.853349 1.505055 0.628349 12 1 0 -0.882525 2.584440 0.598968 13 1 0 -0.213610 1.117640 1.409514 14 6 0 -0.852844 -1.505534 0.628488 15 1 0 -0.880759 -2.584934 0.598475 16 1 0 -0.214703 -1.117830 1.410809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081599 0.000000 3 H 1.083465 1.807580 0.000000 4 C 1.327365 2.126076 2.123904 0.000000 5 H 2.123907 3.100481 2.514060 1.083468 0.000000 6 H 2.126073 2.524052 3.100476 1.081597 1.807582 7 C 4.076292 5.045907 3.660993 3.829704 3.116144 8 C 3.830263 4.664664 3.116868 4.076693 3.661327 9 H 4.854698 5.881261 4.386815 4.519116 3.645007 10 H 4.520759 5.350141 3.646860 4.856201 4.388284 11 C 3.414216 4.004231 2.753854 3.956273 3.892388 12 H 3.841859 4.232647 3.055374 4.649798 4.725422 13 H 3.131385 3.603767 2.803656 3.573731 3.671243 14 C 3.956668 4.861642 3.892827 3.414403 2.753810 15 H 4.649531 5.564159 4.725237 3.841300 3.054495 16 H 3.575780 4.317961 3.673154 3.133307 2.805243 6 7 8 9 10 6 H 0.000000 7 C 4.664124 0.000000 8 C 5.046213 1.468335 0.000000 9 H 5.348601 1.094527 2.162780 0.000000 10 H 5.882617 2.162781 1.094529 2.369777 0.000000 11 C 4.861172 2.490752 1.335400 3.405210 2.112117 12 H 5.564290 3.480753 2.127268 4.289333 2.479538 13 H 4.315911 2.799834 2.134634 3.859452 3.098037 14 C 4.004363 1.335399 2.490751 2.112113 3.405209 15 H 4.232063 2.127269 3.480754 2.479537 4.289331 16 H 3.605532 2.134629 2.799833 3.098030 3.859451 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 H 1.081469 1.804421 0.000000 14 C 3.010589 4.090187 2.810633 0.000000 15 H 4.090190 5.169374 3.848626 1.080178 0.000000 16 H 2.810630 3.848619 2.235470 1.081464 1.804415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258932 1.9636496 1.4817257 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9582732503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000001 -0.000199 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713772988246E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-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 0.000227545 0.000183265 -0.000009173 2 1 -0.000207669 -0.000125495 -0.000158508 3 1 0.000242856 -0.000120300 0.000154289 4 6 0.000226266 -0.000183009 -0.000008573 5 1 0.000243448 0.000121373 0.000154829 6 1 -0.000207122 0.000124501 -0.000158022 7 6 -0.000135238 -0.000004992 0.000028400 8 6 -0.000136995 0.000005899 0.000030910 9 1 -0.000011865 0.000000806 0.000008115 10 1 -0.000011868 -0.000001181 0.000009613 11 6 -0.000098267 -0.000007071 -0.000018340 12 1 -0.000008009 -0.000000487 -0.000001025 13 1 -0.000008007 0.000000782 -0.000007780 14 6 -0.000099216 0.000006035 -0.000017059 15 1 -0.000007915 0.000000414 -0.000001281 16 1 -0.000007944 -0.000000540 -0.000006392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243448 RMS 0.000111121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575284116 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283447 0.664287 -0.424165 2 1 0 3.090331 1.262876 -0.025024 3 1 0 1.470512 1.257380 -0.824319 4 6 0 2.283741 -0.663078 -0.423916 5 1 0 1.471059 -1.256679 -0.823832 6 1 0 3.090890 -1.261160 -0.024551 7 6 0 -1.539052 -0.734561 -0.218752 8 6 0 -1.539901 0.733774 -0.218331 9 1 0 -2.167973 -1.185423 -0.992804 10 1 0 -2.170412 1.184351 -0.991255 11 6 0 -0.853276 1.505060 0.628389 12 1 0 -0.882423 2.584445 0.598974 13 1 0 -0.213828 1.117651 1.409784 14 6 0 -0.852767 -1.505538 0.628525 15 1 0 -0.880661 -2.584939 0.598484 16 1 0 -0.214903 -1.117841 1.411067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082934 1.806299 0.000000 4 C 1.327366 2.125794 2.123635 0.000000 5 H 2.123634 3.099725 2.514060 1.082934 0.000000 6 H 2.125795 2.524036 3.099726 1.081057 1.806301 7 C 4.075595 5.045639 3.659511 3.828962 3.114402 8 C 3.829515 4.664372 3.115120 4.075991 3.659838 9 H 4.853856 5.880521 4.385687 4.518212 3.643650 10 H 4.519836 5.349316 3.645480 4.855342 4.387137 11 C 3.413767 4.004702 2.751672 3.955888 3.890847 12 H 3.841427 4.233048 3.053387 4.649442 4.724140 13 H 3.131340 3.605168 2.801383 3.573696 3.669514 14 C 3.956279 4.862023 3.891286 3.413951 2.751625 15 H 4.649179 5.564461 4.723961 3.840872 3.052515 16 H 3.575725 4.319114 3.671410 3.133240 2.802948 6 7 8 9 10 6 H 0.000000 7 C 4.663838 0.000000 8 C 5.045942 1.468335 0.000000 9 H 5.347793 1.094521 2.162776 0.000000 10 H 5.881865 2.162775 1.094521 2.369776 0.000000 11 C 4.861559 2.490751 1.335391 3.405201 2.112095 12 H 5.564592 3.480753 2.127263 4.289325 2.479518 13 H 4.317085 2.799827 2.134616 3.859438 3.098008 14 C 4.004830 1.335392 2.490750 2.112095 3.405199 15 H 4.232468 2.127264 3.480753 2.479519 4.289321 16 H 3.606911 2.134615 2.799827 3.098006 3.859436 11 12 13 14 15 11 C 0.000000 12 H 1.080179 0.000000 13 H 1.081461 1.804416 0.000000 14 C 3.010599 4.090198 2.810646 0.000000 15 H 4.090201 5.169385 3.848642 1.080179 0.000000 16 H 2.810643 3.848636 2.235492 1.081458 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260136 1.9642986 1.4820759 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9675810325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713765741999E-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 0.000229944 0.000001173 -0.000014158 2 1 0.000034340 -0.000000797 -0.000035758 3 1 0.000004451 -0.000000763 0.000033027 4 6 0.000229291 -0.000000886 -0.000013173 5 1 0.000004342 0.000000813 0.000033193 6 1 0.000034235 0.000000797 -0.000035599 7 6 -0.000139427 -0.000000141 0.000023652 8 6 -0.000141592 0.000000064 0.000025589 9 1 -0.000014488 -0.000000008 0.000004269 10 1 -0.000015199 0.000000009 0.000004885 11 6 -0.000098381 -0.000000223 -0.000009563 12 1 -0.000008469 -0.000000002 -0.000000664 13 1 -0.000005208 0.000000074 -0.000003313 14 6 -0.000099676 0.000000007 -0.000008761 15 1 -0.000008307 -0.000000016 -0.000000840 16 1 -0.000005857 -0.000000101 -0.000002785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229944 RMS 0.000060233 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 = 0.0004181005 Magnitude of analytic gradient = 0.0004173073 Magnitude of difference = 0.0000051504 Angle between gradients (degrees)= 0.6980 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867659520 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49303 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466670 0.698547 -0.243300 2 1 0 2.020544 1.244850 0.510570 3 1 0 1.329057 1.240763 -1.171575 4 6 0 1.467069 -0.697807 -0.243210 5 1 0 1.329984 -1.240218 -1.171458 6 1 0 2.021075 -1.243704 0.510858 7 6 0 -1.235052 -0.700005 -0.283090 8 6 0 -1.235457 0.699386 -0.283039 9 1 0 -1.824700 -1.225939 -1.033237 10 1 0 -1.825426 1.225024 -1.033145 11 6 0 -0.336155 1.405352 0.509442 12 1 0 -0.234930 2.477475 0.401661 13 1 0 -0.051030 1.044264 1.493516 14 6 0 -0.335389 -1.405520 0.509408 15 1 0 -0.233606 -2.477592 0.401574 16 1 0 -0.050609 -1.044364 1.493557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083302 0.000000 3 H 1.083804 1.818731 0.000000 4 C 1.396354 2.156023 2.153825 0.000000 5 H 2.153827 3.079230 2.480982 1.083811 0.000000 6 H 2.156028 2.488554 3.079294 1.083303 1.818738 7 C 3.042504 3.874437 3.336262 2.702416 2.767749 8 C 2.702420 3.395422 2.767547 3.042595 3.336591 9 H 3.893682 4.824317 4.006237 3.426194 3.157742 10 H 3.426213 4.144265 3.157558 3.893815 4.006639 11 C 2.077588 2.362158 2.371885 2.870780 3.549716 12 H 2.544799 2.572623 2.539800 3.659928 4.329538 13 H 2.332266 2.301702 3.007651 2.890615 3.772021 14 C 2.870730 3.546108 3.549494 2.077535 2.371941 15 H 3.659871 4.353119 4.329304 2.544735 2.539751 16 H 2.890770 3.239821 3.772031 2.332340 3.007774 6 7 8 9 10 6 H 0.000000 7 C 3.395339 0.000000 8 C 3.874387 1.399391 0.000000 9 H 4.144216 1.089501 2.148693 0.000000 10 H 4.824328 2.148688 1.089503 2.450963 0.000000 11 C 3.545989 2.422529 1.391099 3.394011 2.151748 12 H 4.353006 3.400809 2.152084 4.278034 2.481326 13 H 3.239450 2.756939 2.162859 3.831998 3.092762 14 C 2.362015 1.391114 2.422546 2.151755 3.394031 15 H 2.572549 2.152086 3.400822 2.481309 4.278045 16 H 2.301589 2.162860 2.756960 3.092742 3.832013 11 12 13 14 15 11 C 0.000000 12 H 1.082271 0.000000 13 H 1.086317 1.811094 0.000000 14 C 2.810873 3.885789 2.655329 0.000000 15 H 3.885795 4.955067 3.691767 1.082278 0.000000 16 H 2.655397 3.691824 2.088629 1.086316 1.811093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4148649 3.9047194 2.4736472 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1642150596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.002128 -0.000002 0.000317 Rot= 0.999953 0.000000 0.009670 0.000002 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111550138821 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014000741 0.008171096 0.005658186 2 1 0.000793876 -0.000321468 -0.000478879 3 1 0.000857727 -0.000320448 -0.000225690 4 6 -0.014002693 -0.008179924 0.005662308 5 1 0.000850218 0.000321561 -0.000220183 6 1 0.000803399 0.000323820 -0.000482890 7 6 -0.002144110 0.005676023 -0.002608811 8 6 -0.002143790 -0.005683440 -0.002620120 9 1 -0.000441716 -0.000181314 0.000566712 10 1 -0.000442144 0.000181392 0.000567897 11 6 0.015832680 -0.003663056 -0.003204749 12 1 0.000260574 -0.000204354 -0.000175061 13 1 -0.001154199 0.000420710 0.000477019 14 6 0.015819236 0.003671564 -0.003214941 15 1 0.000261246 0.000206702 -0.000175006 16 1 -0.001149562 -0.000418864 0.000474210 ------------------------------------------------------------------- Cartesian Forces: Max 0.015832680 RMS 0.005070772 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 = 0.000020435 at pt 44 Maximum DWI gradient std dev = 0.028715133 at pt 33 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.26127 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451246 0.707216 -0.237034 2 1 0 2.032378 1.241538 0.505195 3 1 0 1.340465 1.237448 -1.176037 4 6 0 1.451645 -0.706484 -0.236940 5 1 0 1.341318 -1.236901 -1.175891 6 1 0 2.032991 -1.240370 0.505443 7 6 0 -1.237340 -0.693848 -0.285890 8 6 0 -1.237739 0.693225 -0.285845 9 1 0 -1.831086 -1.228727 -1.025909 10 1 0 -1.831815 1.227811 -1.025812 11 6 0 -0.318863 1.401341 0.505651 12 1 0 -0.231991 2.475223 0.399497 13 1 0 -0.065840 1.049296 1.502111 14 6 0 -0.318105 -1.401501 0.505613 15 1 0 -0.230663 -2.475334 0.399413 16 1 0 -0.065377 -1.049384 1.502123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083567 0.000000 3 H 1.084041 1.818049 0.000000 4 C 1.413700 2.163979 2.161743 0.000000 5 H 2.161742 3.073480 2.474349 1.084041 0.000000 6 H 2.163975 2.481908 3.073523 1.083572 1.818051 7 C 3.032138 3.881055 3.341757 2.689460 2.781453 8 C 2.689465 3.408821 2.781322 3.032221 3.342021 9 H 3.891517 4.834547 4.020360 3.416363 3.175958 10 H 3.416384 4.156460 3.175849 3.891648 4.020709 11 C 2.041244 2.356665 2.368186 2.851152 3.541766 12 H 2.522757 2.580797 2.546961 3.655535 4.328627 13 H 2.333065 2.330948 3.030771 2.899970 3.791897 14 C 2.851108 3.537008 3.541589 2.041189 2.368171 15 H 3.655476 4.352893 4.328421 2.522685 2.546846 16 H 2.900079 3.262325 3.791903 2.333083 3.030794 6 7 8 9 10 6 H 0.000000 7 C 3.408805 0.000000 8 C 3.881056 1.387073 0.000000 9 H 4.156472 1.089155 2.143281 0.000000 10 H 4.834602 2.143282 1.089155 2.456538 0.000000 11 C 3.536927 2.420734 1.404360 3.398492 2.159749 12 H 4.352814 3.394627 2.157948 4.278800 2.479311 13 H 3.262056 2.758244 2.167238 3.833584 3.088840 14 C 2.356611 1.404365 2.420746 2.159750 3.398509 15 H 2.580795 2.157946 3.394635 2.479300 4.278813 16 H 2.330878 2.167231 2.758251 3.088824 3.833585 11 12 13 14 15 11 C 0.000000 12 H 1.082607 0.000000 13 H 1.086686 1.810146 0.000000 14 C 2.802841 3.879131 2.657640 0.000000 15 H 3.879133 4.950557 3.696772 1.082609 0.000000 16 H 2.657680 3.696809 2.098680 1.086687 1.810144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4258443 3.9384541 2.4886795 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2404383236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000203 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107293154400 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029494150 0.016260659 0.012083504 2 1 0.001759039 -0.000644784 -0.000959072 3 1 0.001760754 -0.000636881 -0.000542105 4 6 -0.029487940 -0.016274997 0.012086809 5 1 0.001757474 0.000637490 -0.000541699 6 1 0.001761432 0.000646690 -0.000961444 7 6 -0.004043552 0.010446179 -0.005167267 8 6 -0.004034696 -0.010450014 -0.005170375 9 1 -0.001042886 -0.000453367 0.001253791 10 1 -0.001042645 0.000452715 0.001253727 11 6 0.032916723 -0.007851917 -0.007424992 12 1 0.000493744 -0.000407366 -0.000360282 13 1 -0.002355223 0.000868534 0.001118630 14 6 0.032911305 0.007868397 -0.007426886 15 1 0.000493283 0.000407452 -0.000359911 16 1 -0.002352662 -0.000868789 0.001117571 ------------------------------------------------------------------- Cartesian Forces: Max 0.032916723 RMS 0.010511996 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 = 0.000013474 at pt 17 Maximum DWI gradient std dev = 0.010498346 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.52252 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435645 0.715734 -0.230603 2 1 0 2.043770 1.237666 0.499546 3 1 0 1.351339 1.233600 -1.179842 4 6 0 1.436048 -0.715009 -0.230509 5 1 0 1.352177 -1.233047 -1.179693 6 1 0 2.044394 -1.236490 0.499784 7 6 0 -1.239444 -0.688494 -0.288617 8 6 0 -1.239840 0.687870 -0.288573 9 1 0 -1.838024 -1.231795 -1.017884 10 1 0 -1.838752 1.230874 -1.017788 11 6 0 -0.301485 1.397249 0.501623 12 1 0 -0.228944 2.472877 0.397264 13 1 0 -0.080347 1.054603 1.509643 14 6 0 -0.300730 -1.397400 0.501585 15 1 0 -0.227620 -2.472988 0.397182 16 1 0 -0.079872 -1.054695 1.509648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084134 0.000000 3 H 1.084595 1.816541 0.000000 4 C 1.430743 2.171462 2.169213 0.000000 5 H 2.169213 3.066361 2.466647 1.084596 0.000000 6 H 2.171455 2.474156 3.066401 1.084138 1.816541 7 C 3.021809 3.887260 3.346772 2.676254 2.794111 8 C 2.676258 3.421330 2.793991 3.021889 3.347024 9 H 3.889677 4.844498 4.034407 3.406842 3.194303 10 H 3.406861 4.168492 3.194205 3.889805 4.034743 11 C 2.004555 2.350680 2.363458 2.831373 3.532688 12 H 2.500525 2.588714 2.553501 3.650879 4.326732 13 H 2.332707 2.359170 3.052064 2.908455 3.810249 14 C 2.831331 3.527075 3.532519 2.004499 2.363432 15 H 3.650823 4.351855 4.326535 2.500455 2.553380 16 H 2.908554 3.284065 3.810251 2.332712 3.052070 6 7 8 9 10 6 H 0.000000 7 C 3.421325 0.000000 8 C 3.887268 1.376364 0.000000 9 H 4.168514 1.088716 2.138885 0.000000 10 H 4.844556 2.138886 1.088716 2.462668 0.000000 11 C 3.527000 2.419622 1.417088 3.403193 2.167828 12 H 4.351779 3.389072 2.162992 4.279763 2.477181 13 H 3.283815 2.759644 2.170829 3.834767 3.083986 14 C 2.350638 1.417092 2.419634 2.167829 3.403208 15 H 2.588725 2.162990 3.389081 2.477170 4.279775 16 H 2.359105 2.170822 2.759648 3.083972 3.834764 11 12 13 14 15 11 C 0.000000 12 H 1.083111 0.000000 13 H 1.087388 1.808582 0.000000 14 C 2.794649 3.872348 2.660276 0.000000 15 H 3.872350 4.945865 3.701777 1.083113 0.000000 16 H 2.660311 3.701808 2.109298 1.087390 1.808581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4370910 3.9732951 2.5035714 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3268457259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100372136486 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=9.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041963028 0.021933823 0.017450769 2 1 0.002370600 -0.000977013 -0.001337228 3 1 0.002316601 -0.000963923 -0.000665457 4 6 -0.041954061 -0.021954211 0.017451650 5 1 0.002314440 0.000965437 -0.000665022 6 1 0.002371801 0.000978421 -0.001338412 7 6 -0.004985393 0.012405540 -0.006882934 8 6 -0.004975475 -0.012409549 -0.006885309 9 1 -0.001586832 -0.000715660 0.001897453 10 1 -0.001586531 0.000714606 0.001897154 11 6 0.046279722 -0.011415899 -0.011348482 12 1 0.000735105 -0.000573011 -0.000532512 13 1 -0.003173641 0.001232859 0.001420056 14 6 0.046273881 0.011439382 -0.011348505 15 1 0.000734273 0.000573193 -0.000532003 16 1 -0.003171461 -0.001233995 0.001418782 ------------------------------------------------------------------- Cartesian Forces: Max 0.046279722 RMS 0.014733965 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 = 0.000021080 at pt 28 Maximum DWI gradient std dev = 0.006500361 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.78378 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419690 0.723800 -0.223922 2 1 0 2.054209 1.233256 0.493819 3 1 0 1.361257 1.229228 -1.182790 4 6 0 1.420096 -0.723083 -0.223828 5 1 0 1.362088 -1.228668 -1.182641 6 1 0 2.054835 -1.232074 0.494053 7 6 0 -1.241192 -0.684148 -0.291142 8 6 0 -1.241584 0.683522 -0.291099 9 1 0 -1.845412 -1.235195 -1.009102 10 1 0 -1.846139 1.234269 -1.009007 11 6 0 -0.284014 1.392880 0.497143 12 1 0 -0.225415 2.470312 0.394760 13 1 0 -0.094111 1.060016 1.515912 14 6 0 -0.283261 -1.393022 0.497105 15 1 0 -0.224094 -2.470422 0.394680 16 1 0 -0.093627 -1.060113 1.515912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085039 0.000000 3 H 1.085495 1.814171 0.000000 4 C 1.446883 2.178159 2.175911 0.000000 5 H 2.175912 3.057878 2.457897 1.085497 0.000000 6 H 2.178150 2.465329 3.057918 1.085043 1.814170 7 C 3.011168 3.892591 3.350938 2.662424 2.805056 8 C 2.662427 3.432281 2.804940 3.011246 3.351183 9 H 3.887810 4.853768 4.047997 3.397420 3.212198 10 H 3.397437 4.179856 3.212105 3.887933 4.048324 11 C 1.967286 2.343668 2.357091 2.810888 3.521909 12 H 2.477790 2.595536 2.558610 3.645289 4.323287 13 H 2.330592 2.385364 3.070786 2.915297 3.826327 14 C 2.810847 3.515837 3.521744 1.967229 2.357060 15 H 3.645237 4.349450 4.323096 2.477722 2.558489 16 H 2.915390 3.304151 3.826326 2.330589 3.070783 6 7 8 9 10 6 H 0.000000 7 C 3.432280 0.000000 8 C 3.892602 1.367670 0.000000 9 H 4.179882 1.088210 2.135793 0.000000 10 H 4.853827 2.135794 1.088210 2.469464 0.000000 11 C 3.515765 2.419013 1.428794 3.407860 2.175748 12 H 4.349375 3.384211 2.166938 4.280888 2.474896 13 H 3.303913 2.761041 2.173415 3.835459 3.078179 14 C 2.343631 1.428799 2.419025 2.175749 3.407876 15 H 2.595554 2.166937 3.384219 2.474886 4.280900 16 H 2.385300 2.173408 2.761043 3.078165 3.835454 11 12 13 14 15 11 C 0.000000 12 H 1.083871 0.000000 13 H 1.088463 1.806421 0.000000 14 C 2.785901 3.865122 2.662919 0.000000 15 H 3.865124 4.940734 3.706487 1.083874 0.000000 16 H 2.662952 3.706515 2.120129 1.088466 1.806420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4497645 4.0105607 2.5189291 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4345017700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915975212948E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-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=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.08D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050514850 0.024460163 0.021337658 2 1 0.002528482 -0.001269912 -0.001560274 3 1 0.002450681 -0.001252062 -0.000577165 4 6 -0.050504269 -0.024484701 0.021337155 5 1 0.002449024 0.001253900 -0.000576936 6 1 0.002528788 0.001271113 -0.001561066 7 6 -0.004810194 0.011840332 -0.007527512 8 6 -0.004800961 -0.011844231 -0.007529638 9 1 -0.001976904 -0.000928012 0.002428106 10 1 -0.001976643 0.000926674 0.002427730 11 6 0.054815346 -0.014233439 -0.014766608 12 1 0.001006109 -0.000721210 -0.000701483 13 1 -0.003504948 0.001455419 0.001368895 14 6 0.054808176 0.014261325 -0.014765671 15 1 0.001005057 0.000721519 -0.000700917 16 1 -0.003502894 -0.001456878 0.001367726 ------------------------------------------------------------------- Cartesian Forces: Max 0.054815346 RMS 0.017438073 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 = 0.000018820 at pt 45 Maximum DWI gradient std dev = 0.004529397 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.04503 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403403 0.731339 -0.216994 2 1 0 2.063376 1.228359 0.488163 3 1 0 1.369944 1.224380 -1.184789 4 6 0 1.403812 -0.730630 -0.216899 5 1 0 1.370769 -1.223814 -1.184638 6 1 0 2.064003 -1.227173 0.488395 7 6 0 -1.242552 -0.680729 -0.293445 8 6 0 -1.242941 0.680102 -0.293403 9 1 0 -1.853120 -1.238895 -0.999574 10 1 0 -1.853846 1.237964 -0.999481 11 6 0 -0.266502 1.388226 0.492188 12 1 0 -0.221255 2.467508 0.391919 13 1 0 -0.106830 1.065417 1.520800 14 6 0 -0.265751 -1.388359 0.492150 15 1 0 -0.219938 -2.467616 0.391841 16 1 0 -0.106339 -1.065520 1.520795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086205 0.000000 3 H 1.086663 1.810976 0.000000 4 C 1.461969 2.183981 2.181747 0.000000 5 H 2.181748 3.048134 2.448194 1.086665 0.000000 6 H 2.183972 2.455532 3.048176 1.086208 1.810974 7 C 3.000143 3.896754 3.353963 2.647941 2.814003 8 C 2.647943 3.441390 2.813890 3.000220 3.354203 9 H 3.885768 4.862062 4.060809 3.387996 3.229232 10 H 3.388012 4.190204 3.229139 3.885888 4.061130 11 C 1.929513 2.335360 2.348841 2.789678 3.509296 12 H 2.454499 2.600825 2.561891 3.638624 4.318093 13 H 2.326443 2.408876 3.086477 2.920175 3.839697 14 C 2.789638 3.503151 3.509135 1.929456 2.348807 15 H 3.638575 4.345461 4.317907 2.454435 2.561773 16 H 2.920263 3.322029 3.839693 2.326433 3.086467 6 7 8 9 10 6 H 0.000000 7 C 3.441392 0.000000 8 C 3.896766 1.360831 0.000000 9 H 4.190232 1.087640 2.133904 0.000000 10 H 4.862120 2.133905 1.087640 2.476859 0.000000 11 C 3.503081 2.418774 1.439453 3.412400 2.183418 12 H 4.345386 3.379966 2.169868 4.282133 2.472474 13 H 3.321798 2.762313 2.174982 3.835579 3.071425 14 C 2.335326 1.439458 2.418786 2.183420 3.412416 15 H 2.600848 2.169867 3.379974 2.472463 4.282144 16 H 2.408811 2.174974 2.762313 3.071411 3.835572 11 12 13 14 15 11 C 0.000000 12 H 1.084874 0.000000 13 H 1.089836 1.803697 0.000000 14 C 2.776585 3.857426 2.665407 0.000000 15 H 3.857428 4.935124 3.710750 1.084876 0.000000 16 H 2.665436 3.710775 2.130937 1.089839 1.803695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4642270 4.0505584 2.5349095 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5671158806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817202283801E-01 A.U. after 12 cycles NFock= 11 Conv=0.15D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-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 -0.055843060 0.024707774 0.023960453 2 1 0.002358192 -0.001497762 -0.001639415 3 1 0.002276777 -0.001477139 -0.000365499 4 6 -0.055831818 -0.024734750 0.023958704 5 1 0.002275375 0.001479053 -0.000365441 6 1 0.002357906 0.001498688 -0.001640000 7 6 -0.003922645 0.010024583 -0.007431723 8 6 -0.003914748 -0.010028048 -0.007433671 9 1 -0.002220889 -0.001086026 0.002845092 10 1 -0.002220705 0.001084507 0.002844690 11 6 0.059526140 -0.016325726 -0.017608691 12 1 0.001286253 -0.000845443 -0.000863608 13 1 -0.003465638 0.001554512 0.001105068 14 6 0.059517476 0.016355900 -0.017606972 15 1 0.001285070 0.000845896 -0.000863018 16 1 -0.003463686 -0.001556018 0.001104032 ------------------------------------------------------------------- Cartesian Forces: Max 0.059526140 RMS 0.018979162 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 = 0.000013999 at pt 45 Maximum DWI gradient std dev = 0.003303404 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30628 # 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 1.386832 0.738320 -0.209834 2 1 0 2.071076 1.223049 0.482726 3 1 0 1.377211 1.219121 -1.185822 4 6 0 1.387244 -0.737618 -0.209740 5 1 0 1.378032 -1.218548 -1.185672 6 1 0 2.071701 -1.221861 0.482956 7 6 0 -1.243521 -0.678101 -0.295525 8 6 0 -1.243908 0.677473 -0.295483 9 1 0 -1.861040 -1.242853 -0.989304 10 1 0 -1.861766 1.241916 -0.989212 11 6 0 -0.249002 1.383315 0.486768 12 1 0 -0.216379 2.464472 0.388693 13 1 0 -0.118290 1.070717 1.524282 14 6 0 -0.248254 -1.383440 0.486731 15 1 0 -0.215067 -2.464578 0.388618 16 1 0 -0.117793 -1.070824 1.524274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087563 0.000000 3 H 1.088033 1.807074 0.000000 4 C 1.475938 2.188916 2.186702 0.000000 5 H 2.186703 3.037311 2.437668 1.088035 0.000000 6 H 2.188907 2.444910 3.037355 1.087566 1.807072 7 C 2.988703 3.899564 3.355640 2.632836 2.820813 8 C 2.632837 3.448534 2.820701 2.988779 3.355876 9 H 3.883464 4.869198 4.072617 3.378511 3.245111 10 H 3.378524 4.199310 3.245019 3.883581 4.072932 11 C 1.891355 2.325611 2.338608 2.767812 3.494851 12 H 2.430662 2.604309 2.563109 3.630855 4.311079 13 H 2.320137 2.429274 3.098905 2.922934 3.850138 14 C 2.767773 3.488996 3.494695 1.891298 2.338574 15 H 3.630810 4.339805 4.310899 2.430601 2.562995 16 H 2.923017 3.337339 3.850131 2.320123 3.098891 6 7 8 9 10 6 H 0.000000 7 C 3.448537 0.000000 8 C 3.899577 1.355573 0.000000 9 H 4.199339 1.087016 2.133047 0.000000 10 H 4.869255 2.133048 1.087017 2.484770 0.000000 11 C 3.488928 2.418778 1.449127 3.416755 2.190780 12 H 4.339729 3.376231 2.171930 4.283461 2.469931 13 H 3.337115 2.763368 2.175592 3.835088 3.063767 14 C 2.325578 1.449132 2.418790 2.190782 3.416771 15 H 2.604334 2.171928 3.376239 2.469921 4.283472 16 H 2.429206 2.175584 2.763367 3.063753 3.835079 11 12 13 14 15 11 C 0.000000 12 H 1.086086 0.000000 13 H 1.091439 1.800482 0.000000 14 C 2.766755 3.849292 2.667637 0.000000 15 H 3.849295 4.929050 3.714487 1.086088 0.000000 16 H 2.667665 3.714510 2.141541 1.091442 1.800480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4806587 4.0933858 2.5515786 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264129115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712762757532E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-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=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-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 -0.058692387 0.023599947 0.025572992 2 1 0.001996328 -0.001655068 -0.001605117 3 1 0.001920092 -0.001635812 -0.000108212 4 6 -0.058680999 -0.023628023 0.025570096 5 1 0.001918827 0.001637656 -0.000108297 6 1 0.001995663 0.001655678 -0.001605586 7 6 -0.002717457 0.007924567 -0.006936521 8 6 -0.002710969 -0.007927447 -0.006938324 9 1 -0.002348963 -0.001193363 0.003165531 10 1 -0.002348861 0.001191744 0.003165129 11 6 0.061479478 -0.017706451 -0.019821733 12 1 0.001549840 -0.000937192 -0.001012532 13 1 -0.003190176 0.001564923 0.000747356 14 6 0.061469339 0.017737373 -0.019819310 15 1 0.001548587 0.000937784 -0.001011939 16 1 -0.003188341 -0.001566318 0.000746467 ------------------------------------------------------------------- Cartesian Forces: Max 0.061479478 RMS 0.019695717 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 = 0.000010186 at pt 45 Maximum DWI gradient std dev = 0.002475429 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56753 # 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 1.370035 0.744744 -0.202465 2 1 0 2.077226 1.217405 0.477631 3 1 0 1.382974 1.213511 -1.185941 4 6 0 1.370451 -0.744051 -0.202372 5 1 0 1.383791 -1.212932 -1.185791 6 1 0 2.077848 -1.216214 0.477860 7 6 0 -1.244113 -0.676107 -0.297395 8 6 0 -1.244499 0.675478 -0.297354 9 1 0 -1.869099 -1.247029 -0.978278 10 1 0 -1.869824 1.246087 -0.978188 11 6 0 -0.231562 1.378195 0.480908 12 1 0 -0.210761 2.461234 0.385051 13 1 0 -0.128374 1.075863 1.526414 14 6 0 -0.230817 -1.378311 0.480872 15 1 0 -0.209452 -2.461339 0.384977 16 1 0 -0.127871 -1.075976 1.526404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089063 0.000000 3 H 1.089557 1.802629 0.000000 4 C 1.488795 2.192999 2.190802 0.000000 5 H 2.190803 3.025617 2.426444 1.089560 0.000000 6 H 2.192989 2.433619 3.025665 1.089066 1.802626 7 C 2.976844 3.900942 3.355855 2.617172 2.825476 8 C 2.617172 3.453714 2.825364 2.976918 3.356088 9 H 3.880855 4.875099 4.083303 3.368932 3.259681 10 H 3.368943 4.207070 3.259589 3.880969 4.083612 11 C 1.852936 2.314383 2.326421 2.745404 3.478677 12 H 2.406331 2.605872 2.562190 3.622036 4.302283 13 H 2.311686 2.446355 3.108053 2.923571 3.857627 14 C 2.745366 3.473444 3.478524 1.852880 2.326386 15 H 3.621993 4.332509 4.302108 2.406273 2.562080 16 H 2.923650 3.349921 3.857618 2.311668 3.108035 6 7 8 9 10 6 H 0.000000 7 C 3.453718 0.000000 8 C 3.900955 1.351585 0.000000 9 H 4.207099 1.086352 2.133030 0.000000 10 H 4.875154 2.133031 1.086353 2.493115 0.000000 11 C 3.473376 2.418919 1.457925 3.420899 2.197798 12 H 4.332433 3.372901 2.173296 4.284853 2.467285 13 H 3.349702 2.764155 2.175356 3.833985 3.055267 14 C 2.314351 1.457930 2.418932 2.197800 3.420916 15 H 2.605899 2.173294 3.372909 2.467274 4.284864 16 H 2.446285 2.175347 2.764153 3.055253 3.833974 11 12 13 14 15 11 C 0.000000 12 H 1.087472 0.000000 13 H 1.093223 1.796873 0.000000 14 C 2.756506 3.840793 2.669574 0.000000 15 H 3.840796 4.922573 3.717694 1.087475 0.000000 16 H 2.669601 3.717716 2.151839 1.093226 1.796870 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4990972 4.1389989 2.5689363 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125630883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606452079533E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059554131 0.021730070 0.026340529 2 1 0.001544288 -0.001745149 -0.001487551 3 1 0.001476323 -0.001733211 0.000144065 4 6 -0.059542829 -0.021758160 0.026336591 5 1 0.001475140 0.001734902 0.000143860 6 1 0.001543398 0.001745443 -0.001487956 7 6 -0.001440463 0.006011103 -0.006254761 8 6 -0.001435198 -0.006013361 -0.006256452 9 1 -0.002388405 -0.001255323 0.003404390 10 1 -0.002388374 0.001253666 0.003404005 11 6 0.061366334 -0.018392229 -0.021373419 12 1 0.001775877 -0.000991318 -0.001143694 13 1 -0.002781544 0.001517670 0.000372291 14 6 0.061354832 0.018422735 -0.021370343 15 1 0.001774604 0.000992030 -0.001143109 16 1 -0.002779851 -0.001518868 0.000371555 ------------------------------------------------------------------- Cartesian Forces: Max 0.061366334 RMS 0.019788404 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= -0.0038876920 Current lowest Hessian eigenvalue = 0.0003118617 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001966960 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82879 # 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 1.353069 0.750632 -0.194910 2 1 0 2.081830 1.211490 0.472975 3 1 0 1.387232 1.207598 -1.185231 4 6 0 1.353488 -0.749946 -0.194819 5 1 0 1.388045 -1.207013 -1.185082 6 1 0 2.082449 -1.210299 0.473203 7 6 0 -1.244351 -0.674600 -0.299074 8 6 0 -1.244735 0.673970 -0.299034 9 1 0 -1.877258 -1.251392 -0.966457 10 1 0 -1.877983 1.250444 -0.966368 11 6 0 -0.214224 1.372921 0.474642 12 1 0 -0.204403 2.457842 0.380959 13 1 0 -0.137050 1.080847 1.527299 14 6 0 -0.213482 -1.373028 0.474606 15 1 0 -0.203099 -2.457943 0.380888 16 1 0 -0.136541 -1.080963 1.527287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090667 0.000000 3 H 1.091201 1.797812 0.000000 4 C 1.500578 2.196284 2.194090 0.000000 5 H 2.194091 3.013246 2.414611 1.091204 0.000000 6 H 2.196274 2.421789 3.013296 1.090670 1.797809 7 C 2.964579 3.900881 3.354574 2.601022 2.828070 8 C 2.601020 3.457016 2.827959 2.964652 3.354804 9 H 3.877937 4.879767 4.092845 3.359255 3.272914 10 H 3.359264 4.213472 3.272822 3.878048 4.093149 11 C 1.814374 2.301722 2.312395 2.722584 3.460926 12 H 2.381578 2.605517 2.559172 3.612264 4.291799 13 H 2.301196 2.460101 3.114052 2.922191 3.862283 14 C 2.722548 3.456616 3.460777 1.814320 2.312361 15 H 3.612223 4.323670 4.291628 2.381524 2.559067 16 H 2.922266 3.359774 3.862272 2.301175 3.114032 6 7 8 9 10 6 H 0.000000 7 C 3.457019 0.000000 8 C 3.900894 1.348570 0.000000 9 H 4.213500 1.085661 2.133673 0.000000 10 H 4.879820 2.133674 1.085661 2.501836 0.000000 11 C 3.456550 2.419120 1.465967 3.424831 2.204451 12 H 4.323593 3.369885 2.174138 4.286302 2.464542 13 H 3.359560 2.764661 2.174398 3.832294 3.045978 14 C 2.301691 1.465972 2.419133 2.204452 3.424847 15 H 2.605546 2.174136 3.369894 2.464531 4.286312 16 H 2.460028 2.174389 2.764657 3.045964 3.832282 11 12 13 14 15 11 C 0.000000 12 H 1.089002 0.000000 13 H 1.095149 1.792971 0.000000 14 C 2.745949 3.832025 2.671237 0.000000 15 H 3.832028 4.915785 3.720438 1.089005 0.000000 16 H 2.671262 3.720458 2.161809 1.095152 1.792968 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5194795 4.1872754 2.5869368 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1247471370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501220720215E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-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 -0.058695410 0.019420933 0.026347010 2 1 0.001071360 -0.001774237 -0.001312215 3 1 0.001013202 -0.001776792 0.000361341 4 6 -0.058684303 -0.019448104 0.026342165 5 1 0.001012083 0.001778293 0.000361031 6 1 0.001070362 0.001774245 -0.001312588 7 6 -0.000226599 0.004440257 -0.005498815 8 6 -0.000222283 -0.004441927 -0.005500424 9 1 -0.002359763 -0.001276909 0.003570410 10 1 -0.002359784 0.001275261 0.003570049 11 6 0.059560096 -0.018395113 -0.022237273 12 1 0.001948837 -0.001004700 -0.001254106 13 1 -0.002312160 0.001436969 0.000025563 14 6 0.059547410 0.018424256 -0.022233592 15 1 0.001947582 0.001005504 -0.001253537 16 1 -0.002310630 -0.001437936 0.000024981 ------------------------------------------------------------------- Cartesian Forces: Max 0.059560096 RMS 0.019354479 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 = 0.000006794 at pt 67 Maximum DWI gradient std dev = 0.001660415 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.09005 # 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 1.335986 0.756004 -0.187190 2 1 0 2.084949 1.205350 0.468829 3 1 0 1.390041 1.201395 -1.183798 4 6 0 1.336409 -0.755326 -0.187100 5 1 0 1.390851 -1.200806 -1.183650 6 1 0 2.085565 -1.204159 0.469055 7 6 0 -1.244254 -0.673457 -0.300585 8 6 0 -1.244637 0.672827 -0.300545 9 1 0 -1.885516 -1.255927 -0.953754 10 1 0 -1.886242 1.254974 -0.953666 11 6 0 -0.197024 1.367555 0.467999 12 1 0 -0.197318 2.454349 0.376372 13 1 0 -0.144352 1.085699 1.527057 14 6 0 -0.196286 -1.367654 0.467965 15 1 0 -0.196018 -2.454447 0.376302 16 1 0 -0.143838 -1.085818 1.527043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092346 0.000000 3 H 1.092942 1.792788 0.000000 4 C 1.511330 2.198820 2.196597 0.000000 5 H 2.196599 3.000341 2.402201 1.092944 0.000000 6 H 2.198810 2.409510 3.000395 1.092349 1.792784 7 C 2.951924 3.899424 3.351813 2.584454 2.828724 8 C 2.584451 3.458564 2.828613 2.951997 3.352040 9 H 3.874734 4.883260 4.101296 3.349501 3.284885 10 H 3.349509 4.218568 3.284792 3.874842 4.101595 11 C 1.775778 2.287731 2.296697 2.699480 3.441768 12 H 2.356480 2.603323 2.554159 3.601642 4.279731 13 H 2.288830 2.470617 3.117127 2.918966 3.864309 14 C 2.699446 3.438660 3.441623 1.775727 2.296665 15 H 3.601605 4.313409 4.279565 2.356431 2.554060 16 H 2.919038 3.367011 3.864296 2.288808 3.117105 6 7 8 9 10 6 H 0.000000 7 C 3.458567 0.000000 8 C 3.899437 1.346284 0.000000 9 H 4.218596 1.084951 2.134831 0.000000 10 H 4.883310 2.134832 1.084951 2.510901 0.000000 11 C 3.438594 2.419327 1.473364 3.428564 2.210716 12 H 4.313331 3.367122 2.174606 4.287819 2.461699 13 H 3.366801 2.764904 2.172837 3.830051 3.035922 14 C 2.287701 1.473369 2.419341 2.210717 3.428580 15 H 2.603353 2.174604 3.367131 2.461687 4.287829 16 H 2.470543 2.172828 2.764899 3.035907 3.830039 11 12 13 14 15 11 C 0.000000 12 H 1.090649 0.000000 13 H 1.097188 1.788878 0.000000 14 C 2.735209 3.823100 2.672698 0.000000 15 H 3.823103 4.908796 3.722841 1.090652 0.000000 16 H 2.672722 3.722860 2.171518 1.097191 1.788875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5416881 4.2380682 2.6055085 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3616689460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399655435211E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056221703 0.016827722 0.025617357 2 1 0.000624108 -0.001748594 -0.001099535 3 1 0.000577926 -0.001773227 0.000526772 4 6 -0.056210879 -0.016853120 0.025611769 5 1 0.000576867 0.001774531 0.000526374 6 1 0.000623090 0.001748368 -0.001099895 7 6 0.000849768 0.003217148 -0.004721886 8 6 0.000853404 -0.003218300 -0.004723430 9 1 -0.002277492 -0.001261503 0.003666348 10 1 -0.002277543 0.001259905 0.003666018 11 6 0.056223029 -0.017712088 -0.022379171 12 1 0.002057141 -0.000975079 -0.001341673 13 1 -0.001832216 0.001341096 -0.000266265 14 6 0.056209430 0.017739031 -0.022374959 15 1 0.002055938 0.000975936 -0.001341128 16 1 -0.001830868 -0.001341827 -0.000266695 ------------------------------------------------------------------- Cartesian Forces: Max 0.056223029 RMS 0.018427095 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 = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001488749 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35132 # 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 1.318831 0.760871 -0.179317 2 1 0 2.086677 1.198999 0.465249 3 1 0 1.391499 1.194882 -1.181746 4 6 0 1.319257 -0.760201 -0.179229 5 1 0 1.392305 -1.194288 -1.181600 6 1 0 2.087289 -1.197809 0.465474 7 6 0 -1.243838 -0.672581 -0.301946 8 6 0 -1.244220 0.671951 -0.301906 9 1 0 -1.893924 -1.260638 -0.940015 10 1 0 -1.894650 1.259679 -0.939928 11 6 0 -0.179998 1.362166 0.461001 12 1 0 -0.189506 2.450819 0.371204 13 1 0 -0.150359 1.090504 1.525810 14 6 0 -0.179264 -1.362257 0.460969 15 1 0 -0.188211 -2.450914 0.371137 16 1 0 -0.149841 -1.090625 1.525794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094078 0.000000 3 H 1.094765 1.787703 0.000000 4 C 1.521072 2.200625 2.198320 0.000000 5 H 2.198321 2.986986 2.389170 1.094767 0.000000 6 H 2.200616 2.396808 2.987043 1.094082 1.787699 7 C 2.938894 3.896630 3.347606 2.567526 2.827582 8 C 2.567521 3.458493 2.827471 2.938966 3.347831 9 H 3.871299 4.885669 4.108773 3.339725 3.295765 10 H 3.339730 4.222460 3.295671 3.871404 4.109066 11 C 1.737254 2.272543 2.279519 2.676210 3.421364 12 H 2.331111 2.599405 2.547275 3.590263 4.266161 13 H 2.274783 2.478082 3.117545 2.914111 3.863956 14 C 2.676178 3.419728 3.421223 1.737207 2.279490 15 H 3.590229 4.301841 4.266000 2.331067 2.547181 16 H 2.914179 3.371816 3.863942 2.274760 3.117522 6 7 8 9 10 6 H 0.000000 7 C 3.458497 0.000000 8 C 3.896642 1.344532 0.000000 9 H 4.222487 1.084230 2.136399 0.000000 10 H 4.885717 2.136400 1.084230 2.520317 0.000000 11 C 3.419661 2.419513 1.480201 3.432127 2.216560 12 H 4.301763 3.364576 2.174827 4.289435 2.458739 13 H 3.371611 2.764934 2.170775 3.827295 3.025068 14 C 2.272515 1.480206 2.419527 2.216561 3.432143 15 H 2.599436 2.174824 3.364585 2.458726 4.289444 16 H 2.478006 2.170766 2.764929 3.025053 3.827281 11 12 13 14 15 11 C 0.000000 12 H 1.092391 0.000000 13 H 1.099317 1.784686 0.000000 14 C 2.724424 3.814146 2.674091 0.000000 15 H 3.814148 4.901733 3.725097 1.092394 0.000000 16 H 2.674113 3.725115 2.181129 1.099320 1.784683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5655806 4.2912370 2.6245632 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6218778011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304274803092E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-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 -0.052123611 0.014010370 0.024134595 2 1 0.000234363 -0.001672651 -0.000865298 3 1 0.000203624 -0.001726633 0.000631213 4 6 -0.052113237 -0.014033179 0.024128481 5 1 0.000202632 0.001727756 0.000630746 6 1 0.000233392 0.001672256 -0.000865658 7 6 0.001741644 0.002289138 -0.003944076 8 6 0.001744841 -0.002289868 -0.003945568 9 1 -0.002151211 -0.001210116 0.003689202 10 1 -0.002151268 0.001208604 0.003688903 11 6 0.051382062 -0.016320157 -0.021751092 12 1 0.002091261 -0.000900236 -0.001404635 13 1 -0.001376872 0.001243805 -0.000487968 14 6 0.051367947 0.016344123 -0.021746470 15 1 0.002090145 0.000901106 -0.001404121 16 1 -0.001375713 -0.001244318 -0.000488254 ------------------------------------------------------------------- Cartesian Forces: Max 0.052123611 RMS 0.016999768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001430989 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.61259 # 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 1.301649 0.765221 -0.171296 2 1 0 2.087114 1.192415 0.462289 3 1 0 1.391722 1.187986 -1.179176 4 6 0 1.302078 -0.764558 -0.171210 5 1 0 1.392524 -1.187387 -1.179032 6 1 0 2.087722 -1.191227 0.462513 7 6 0 -1.243105 -0.671899 -0.303173 8 6 0 -1.243486 0.671268 -0.303134 9 1 0 -1.902598 -1.265549 -0.924969 10 1 0 -1.903324 1.264584 -0.924883 11 6 0 -0.163189 1.356841 0.453652 12 1 0 -0.180931 2.447332 0.365306 13 1 0 -0.155187 1.095414 1.523664 14 6 0 -0.162461 -1.356924 0.453621 15 1 0 -0.179640 -2.447424 0.365241 16 1 0 -0.154664 -1.095537 1.523647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095847 0.000000 3 H 1.096662 1.782694 0.000000 4 C 1.529779 2.201669 2.199195 0.000000 5 H 2.199198 2.973188 2.375373 1.096664 0.000000 6 H 2.201661 2.383641 2.973249 1.095850 1.782690 7 C 2.925488 3.892552 3.341986 2.550286 2.824783 8 C 2.550279 3.456930 2.824672 2.925560 3.342207 9 H 3.867719 4.887113 4.115459 3.330029 3.305827 10 H 3.330032 4.225287 3.305732 3.867821 4.115747 11 C 1.698919 2.256319 2.261060 2.652884 3.399853 12 H 2.305533 2.593888 2.538625 3.578184 4.251109 13 H 2.259267 2.482708 3.115581 2.907871 3.861497 14 C 2.652854 3.399969 3.399717 1.698878 2.261035 15 H 3.578152 4.289058 4.250954 2.305495 2.538537 16 H 2.907937 3.374429 3.861482 2.259244 3.115558 6 7 8 9 10 6 H 0.000000 7 C 3.456934 0.000000 8 C 3.892564 1.343167 0.000000 9 H 4.225315 1.083504 2.138310 0.000000 10 H 4.887159 2.138311 1.083504 2.530133 0.000000 11 C 3.399901 2.419667 1.486532 3.435559 2.221923 12 H 4.288980 3.362243 2.174911 4.291204 2.455630 13 H 3.374227 2.764832 2.168291 3.824055 3.013302 14 C 2.256293 1.486536 2.419681 2.221922 3.435576 15 H 2.593921 2.174908 3.362252 2.455617 4.291213 16 H 2.482631 2.168282 2.764826 3.013287 3.824040 11 12 13 14 15 11 C 0.000000 12 H 1.094208 0.000000 13 H 1.101514 1.780488 0.000000 14 C 2.713764 3.805326 2.675632 0.000000 15 H 3.805327 4.894756 3.727498 1.094211 0.000000 16 H 2.675653 3.727515 2.190951 1.101517 1.780485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910026 4.3466687 2.6439946 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9039266621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217707289755E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046309640 0.010981353 0.021852122 2 1 -0.000075095 -0.001547646 -0.000621571 3 1 -0.000085398 -0.001637035 0.000669901 4 6 -0.046300040 -0.011000775 0.021845786 5 1 -0.000086314 0.001638004 0.000669388 6 1 -0.000075968 0.001547157 -0.000621934 7 6 0.002408074 0.001589767 -0.003165804 8 6 0.002411022 -0.001590193 -0.003167256 9 1 -0.001986268 -0.001120321 0.003629301 10 1 -0.001986301 0.001118928 0.003629033 11 6 0.044979860 -0.014176635 -0.020290671 12 1 0.002041542 -0.000777626 -0.001440997 13 1 -0.000971412 0.001155704 -0.000630385 14 6 0.044965836 0.014196885 -0.020285846 15 1 0.002040548 0.000778467 -0.001440524 16 1 -0.000970445 -0.001156033 -0.000630541 ------------------------------------------------------------------- Cartesian Forces: Max 0.046309640 RMS 0.015041514 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001508926 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.87387 # 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 1.284499 0.768992 -0.163115 2 1 0 2.086360 1.185530 0.460035 3 1 0 1.390841 1.180563 -1.176175 4 6 0 1.284931 -0.768336 -0.163032 5 1 0 1.391638 -1.179960 -1.176033 6 1 0 2.086964 -1.184344 0.460256 7 6 0 -1.242043 -0.671356 -0.304273 8 6 0 -1.242422 0.670726 -0.304234 9 1 0 -1.911771 -1.270711 -0.908137 10 1 0 -1.912497 1.269739 -0.908053 11 6 0 -0.146667 1.351707 0.445926 12 1 0 -0.171491 2.444003 0.358388 13 1 0 -0.158982 1.100708 1.520696 14 6 0 -0.145944 -1.351783 0.445897 15 1 0 -0.170204 -2.444092 0.358325 16 1 0 -0.158455 -1.100833 1.520679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097634 0.000000 3 H 1.098631 1.777907 0.000000 4 C 1.537328 2.201838 2.199064 0.000000 5 H 2.199067 2.958868 2.360523 1.098632 0.000000 6 H 2.201832 2.369874 2.958932 1.097637 1.777903 7 C 2.911690 3.887217 3.334950 2.532776 2.820447 8 C 2.532765 3.453972 2.820335 2.911761 3.335168 9 H 3.864141 4.887746 4.121630 3.320613 3.315497 10 H 3.320612 4.227246 3.315401 3.864241 4.121911 11 C 1.660940 2.239246 2.241524 2.629617 3.377347 12 H 2.279810 2.586885 2.528249 3.565413 4.234493 13 H 2.242519 2.484705 3.111501 2.900544 3.857230 14 C 2.629591 3.379546 3.377218 1.660906 2.241504 15 H 3.565384 4.275111 4.234344 2.279778 2.528168 16 H 2.900607 3.375146 3.857214 2.242498 3.111480 6 7 8 9 10 6 H 0.000000 7 C 3.453975 0.000000 8 C 3.887228 1.342082 0.000000 9 H 4.227274 1.082781 2.140538 0.000000 10 H 4.887789 2.140540 1.082781 2.540450 0.000000 11 C 3.379477 2.419800 1.492366 3.438918 2.226687 12 H 4.275032 3.360159 2.174966 4.293223 2.452320 13 H 3.374948 2.764733 2.165433 3.820357 3.000368 14 C 2.239223 1.492370 2.419814 2.226685 3.438934 15 H 2.586921 2.174963 3.360167 2.452306 4.293231 16 H 2.484628 2.165424 2.764726 3.000354 3.820341 11 12 13 14 15 11 C 0.000000 12 H 1.096080 0.000000 13 H 1.103758 1.776389 0.000000 14 C 2.703490 3.796881 2.677700 0.000000 15 H 3.796882 4.888095 3.730528 1.096082 0.000000 16 H 2.677720 3.730543 2.201541 1.103761 1.776387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177753 4.4042809 2.6636522 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2062881793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142790027691E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038637375 0.007746634 0.018706043 2 1 -0.000286400 -0.001369988 -0.000377922 3 1 -0.000269134 -0.001498387 0.000640842 4 6 -0.038629120 -0.007761910 0.018699912 5 1 -0.000269964 0.001499234 0.000640316 6 1 -0.000287141 0.001369485 -0.000378287 7 6 0.002796741 0.001056166 -0.002372530 8 6 0.002799586 -0.001056429 -0.002373950 9 1 -0.001783309 -0.000984472 0.003467175 10 1 -0.001783286 0.000983230 0.003466937 11 6 0.036920778 -0.011226152 -0.017926460 12 1 0.001895471 -0.000604555 -0.001447766 13 1 -0.000635011 0.001085493 -0.000687574 14 6 0.036907749 0.011242007 -0.017921766 15 1 0.001894643 0.000605327 -0.001447347 16 1 -0.000634227 -0.001085683 -0.000687622 ------------------------------------------------------------------- Cartesian Forces: Max 0.038637375 RMS 0.012510468 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813522 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.13513 # 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 1.267492 0.772033 -0.154738 2 1 0 2.084492 1.178213 0.458656 3 1 0 1.389017 1.172347 -1.172811 4 6 0 1.267929 -0.771384 -0.154658 5 1 0 1.389810 -1.171740 -1.172673 6 1 0 2.085092 -1.177030 0.458876 7 6 0 -1.240609 -0.670916 -0.305229 8 6 0 -1.240987 0.670285 -0.305191 9 1 0 -1.921919 -1.276198 -0.888619 10 1 0 -1.922644 1.275219 -0.888536 11 6 0 -0.130567 1.347007 0.437734 12 1 0 -0.160958 2.441042 0.349839 13 1 0 -0.161947 1.106956 1.516931 14 6 0 -0.129850 -1.347076 0.437707 15 1 0 -0.159676 -2.441126 0.349778 16 1 0 -0.161416 -1.107081 1.516914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099420 0.000000 3 H 1.100678 1.773529 0.000000 4 C 1.543417 2.200876 2.197587 0.000000 5 H 2.197590 2.943823 2.344087 1.100679 0.000000 6 H 2.200872 2.355243 2.943891 1.099422 1.773526 7 C 2.897468 3.880605 3.326447 2.515060 2.814674 8 C 2.515046 3.449676 2.814561 2.897538 3.326661 9 H 3.860851 4.887802 4.127763 3.311897 3.325529 10 H 3.311892 4.228649 3.325431 3.860947 4.128037 11 C 1.623634 2.221579 2.221148 2.606587 3.353959 12 H 2.254032 2.578493 2.516043 3.551888 4.216054 13 H 2.224848 2.484253 3.105556 2.892562 3.851542 14 C 2.606565 3.358695 3.353836 1.623608 2.221133 15 H 3.551863 4.260018 4.215912 2.254007 2.515970 16 H 2.892623 3.374401 3.851526 2.224831 3.105537 6 7 8 9 10 6 H 0.000000 7 C 3.449680 0.000000 8 C 3.880615 1.341202 0.000000 9 H 4.228677 1.082078 2.143094 0.000000 10 H 4.887841 2.143096 1.082078 2.551417 0.000000 11 C 3.358624 2.419959 1.497639 3.442289 2.230625 12 H 4.259938 3.358428 2.175110 4.295652 2.448725 13 H 3.374205 2.764888 2.162206 3.816227 2.985739 14 C 2.221560 1.497642 2.419973 2.230622 3.442305 15 H 2.578532 2.175107 3.358437 2.448710 4.295660 16 H 2.484177 2.162198 2.764881 2.985725 3.816211 11 12 13 14 15 11 C 0.000000 12 H 1.097980 0.000000 13 H 1.106018 1.772537 0.000000 14 C 2.694083 3.789264 2.681050 0.000000 15 H 3.789265 4.882167 3.735122 1.097982 0.000000 16 H 2.681068 3.735136 2.214037 1.106020 1.772536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456079 4.4639819 2.6832473 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5266056679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825638509920E-02 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 -0.028969885 0.004367465 0.014638728 2 1 -0.000383715 -0.001128704 -0.000143404 3 1 -0.000327056 -0.001294838 0.000545273 4 6 -0.028963863 -0.004377925 0.014633395 5 1 -0.000327790 0.001295592 0.000544777 6 1 -0.000384302 0.001128270 -0.000143759 7 6 0.002819963 0.000633491 -0.001531875 8 6 0.002822783 -0.000633772 -0.001533261 9 1 -0.001535091 -0.000785735 0.003165721 10 1 -0.001534977 0.000784682 0.003165503 11 6 0.027147180 -0.007425072 -0.014597421 12 1 0.001633466 -0.000379782 -0.001419394 13 1 -0.000383328 0.001040999 -0.000655947 14 6 0.027136460 0.007435991 -0.014593370 15 1 0.001632857 0.000380441 -0.001419048 16 1 -0.000382702 -0.001041104 -0.000655920 ------------------------------------------------------------------- Cartesian Forces: Max 0.028969885 RMS 0.009378712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002625844 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 3.39634 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250964 0.773980 -0.146078 2 1 0 2.081562 1.170252 0.458611 3 1 0 1.386591 1.162839 -1.169110 4 6 0 1.251403 -0.773336 -0.146001 5 1 0 1.387379 -1.162226 -1.168975 6 1 0 2.082158 -1.169072 0.458827 7 6 0 -1.238730 -0.670556 -0.305933 8 6 0 -1.239106 0.669925 -0.305896 9 1 0 -1.934148 -1.282060 -0.864510 10 1 0 -1.934872 1.281072 -0.864428 11 6 0 -0.115245 1.343344 0.428822 12 1 0 -0.148873 2.438949 0.338124 13 1 0 -0.164438 1.115597 1.512279 14 6 0 -0.114535 -1.343407 0.428798 15 1 0 -0.147595 -2.439028 0.338066 16 1 0 -0.163902 -1.115723 1.512261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101169 0.000000 3 H 1.102815 1.769891 0.000000 4 C 1.547316 2.198239 2.194038 0.000000 5 H 2.194042 2.927692 2.325066 1.102815 0.000000 6 H 2.198237 2.339325 2.927764 1.101171 1.769889 7 C 2.882848 3.872653 3.316432 2.497380 2.807673 8 C 2.497362 3.444072 2.807559 2.882917 3.316641 9 H 3.858546 4.887781 4.134927 3.304965 3.337604 10 H 3.304954 4.230184 3.337504 3.858638 4.135191 11 C 1.587833 2.203817 2.200337 2.584276 3.329972 12 H 2.228479 2.568842 2.501571 3.537503 4.195221 13 H 2.206856 2.481475 3.098026 2.884886 3.845223 14 C 2.584259 3.337995 3.329859 1.587816 2.200329 15 H 3.537482 4.243887 4.195087 2.228463 2.501507 16 H 2.884946 3.373125 3.845208 2.206842 3.098010 6 7 8 9 10 6 H 0.000000 7 C 3.444078 0.000000 8 C 3.872662 1.340481 0.000000 9 H 4.230213 1.081457 2.146014 0.000000 10 H 4.887816 2.146016 1.081457 2.563132 0.000000 11 C 3.337921 2.420305 1.502121 3.445846 2.233253 12 H 4.243805 3.357323 2.175504 4.298772 2.444710 13 H 3.372931 2.765925 2.158540 3.811791 2.968258 14 C 2.203804 1.502123 2.420319 2.233249 3.445861 15 H 2.568885 2.175501 3.357331 2.444696 4.298779 16 H 2.481402 2.158532 2.765918 2.968245 3.811773 11 12 13 14 15 11 C 0.000000 12 H 1.099867 0.000000 13 H 1.108227 1.769221 0.000000 14 C 2.686750 3.783598 2.687586 0.000000 15 H 3.783599 4.877977 3.743584 1.099869 0.000000 16 H 2.687604 3.743597 2.231320 1.108228 1.769220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736483 4.5253379 2.7019329 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8576175811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400048677736E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017369070 0.001121958 0.009679810 2 1 -0.000352340 -0.000801426 0.000069449 3 1 -0.000231828 -0.000992749 0.000393027 4 6 -0.017366403 -0.001127180 0.009676033 5 1 -0.000232453 0.000993419 0.000392629 6 1 -0.000352764 0.000801136 0.000069125 7 6 0.002302671 0.000274527 -0.000579809 8 6 0.002305432 -0.000275066 -0.000581153 9 1 -0.001214084 -0.000488745 0.002650864 10 1 -0.001213838 0.000487934 0.002650647 11 6 0.015872228 -0.002839177 -0.010330143 12 1 0.001221753 -0.000111256 -0.001343497 13 1 -0.000228403 0.001028718 -0.000538174 14 6 0.015865552 0.002844950 -0.010327434 15 1 0.001221433 0.000111757 -0.001343257 16 1 -0.000227886 -0.001028800 -0.000538118 ------------------------------------------------------------------- Cartesian Forces: Max 0.017369070 RMS 0.005716507 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 = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005015065 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26092 NET REACTION COORDINATE UP TO THIS POINT = 3.65726 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236600 0.773965 -0.137022 2 1 0 2.077698 1.161680 0.461537 3 1 0 1.385221 1.151368 -1.164881 4 6 0 1.237041 -0.773324 -0.136948 5 1 0 1.386001 -1.150745 -1.164752 6 1 0 2.078289 -1.160502 0.461749 7 6 0 -1.236490 -0.670285 -0.305752 8 6 0 -1.236863 0.669653 -0.305717 9 1 0 -1.951511 -1.287656 -0.831612 10 1 0 -1.952231 1.286657 -0.831534 11 6 0 -0.102165 1.342909 0.418402 12 1 0 -0.134700 2.439487 0.318154 13 1 0 -0.167396 1.131692 1.506307 14 6 0 -0.101460 -1.342968 0.418380 15 1 0 -0.133424 -2.439560 0.318098 16 1 0 -0.166852 -1.131820 1.506290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102743 0.000000 3 H 1.104996 1.767729 0.000000 4 C 1.547289 2.192973 2.187017 0.000000 5 H 2.187020 2.910424 2.302113 1.104996 0.000000 6 H 2.192973 2.322182 2.910500 1.102744 1.767728 7 C 2.868886 3.863764 3.306039 2.481425 2.801104 8 C 2.481403 3.437599 2.800989 2.868949 3.306237 9 H 3.859636 4.889377 4.146527 3.303628 3.356890 10 H 3.303611 4.234145 3.356786 3.859719 4.146776 11 C 1.557076 2.187809 2.180778 2.565216 3.307465 12 H 2.204907 2.558917 2.483708 3.522918 4.171487 13 H 2.190823 2.476468 3.089701 2.881288 3.841499 14 C 2.565205 3.320219 3.307363 1.557070 2.180778 15 H 3.522903 4.228306 4.171364 2.204900 2.483654 16 H 2.881348 3.374857 3.841488 2.190814 3.089688 6 7 8 9 10 6 H 0.000000 7 C 3.437606 0.000000 8 C 3.863768 1.339938 0.000000 9 H 4.234175 1.081171 2.149034 0.000000 10 H 4.889403 2.149036 1.081170 2.574313 0.000000 11 C 3.320140 2.421579 1.505045 3.449998 2.233439 12 H 4.228222 3.357660 2.176301 4.302831 2.440126 13 H 3.374664 2.770134 2.154221 3.808172 2.945361 14 C 2.187802 1.505046 2.421590 2.233435 3.450009 15 H 2.558965 2.176299 3.357667 2.440114 4.302837 16 H 2.476398 2.154213 2.770125 2.945348 3.808152 11 12 13 14 15 11 C 0.000000 12 H 1.101631 0.000000 13 H 1.110137 1.767230 0.000000 14 C 2.685877 3.783928 2.704048 0.000000 15 H 3.783928 4.879047 3.763886 1.101632 0.000000 16 H 2.704065 3.763898 2.263512 1.110139 1.767230 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972319 4.5842304 2.7155786 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1562047228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000474 0.000000 0.000620 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165402150881E-02 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.005259124 -0.000925114 0.004423916 2 1 -0.000193830 -0.000368423 0.000235186 3 1 0.000045598 -0.000540234 0.000228666 4 6 -0.005260182 0.000924705 0.004422287 5 1 0.000045114 0.000540780 0.000228453 6 1 -0.000194096 0.000368301 0.000234935 7 6 0.000899597 -0.000046589 0.000585321 8 6 0.000901977 0.000045480 0.000584067 9 1 -0.000731878 -0.000038068 0.001786081 10 1 -0.000731488 0.000037597 0.001785817 11 6 0.004774482 0.001780738 -0.005695866 12 1 0.000623655 0.000132072 -0.001187065 13 1 -0.000158609 0.001035623 -0.000374886 14 6 0.004773226 -0.001779349 -0.005695076 15 1 0.000623677 -0.000131787 -0.001186981 16 1 -0.000158119 -0.001035735 -0.000374855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695866 RMS 0.002188895 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 = 0.000006307 at pt 33 Maximum DWI gradient std dev = 0.014481407 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91517 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231832 0.772221 -0.129056 2 1 0 2.074260 1.156088 0.471569 3 1 0 1.392713 1.141855 -1.159378 4 6 0 1.232268 -0.771578 -0.128985 5 1 0 1.393480 -1.141217 -1.159253 6 1 0 2.074844 -1.154913 0.471774 7 6 0 -1.236254 -0.670158 -0.301995 8 6 0 -1.236621 0.669523 -0.301963 9 1 0 -1.974321 -1.287950 -0.795030 10 1 0 -1.975029 1.286936 -0.794961 11 6 0 -0.096638 1.350982 0.406034 12 1 0 -0.123631 2.446488 0.281365 13 1 0 -0.171572 1.165367 1.498695 14 6 0 -0.095932 -1.351039 0.406013 15 1 0 -0.122350 -2.446556 0.281309 16 1 0 -0.171012 -1.165499 1.498678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103535 0.000000 3 H 1.106380 1.767681 0.000000 4 C 1.543800 2.187582 2.179147 0.000000 5 H 2.179147 2.898388 2.283073 1.106379 0.000000 6 H 2.187581 2.311002 2.898466 1.103535 1.767680 7 C 2.863881 3.859155 3.306050 2.476655 2.805760 8 C 2.476631 3.434680 2.805648 2.863933 3.306230 9 H 3.868752 4.895774 4.168168 3.315490 3.390615 10 H 3.315466 4.244756 3.390507 3.868819 4.168392 11 C 1.544706 2.180614 2.170810 2.560762 3.298732 12 H 2.192919 2.555784 2.465179 3.516078 4.153148 13 H 2.184875 2.469582 3.084298 2.893418 3.851546 14 C 2.560760 3.316582 3.298642 1.544705 2.170813 15 H 3.516068 4.223782 4.153034 2.192916 2.465131 16 H 2.893483 3.389095 3.851543 2.184870 3.084286 6 7 8 9 10 6 H 0.000000 7 C 3.434687 0.000000 8 C 3.859150 1.339681 0.000000 9 H 4.244788 1.081431 2.149190 0.000000 10 H 4.895785 2.149191 1.081431 2.574886 0.000000 11 C 3.316499 2.425909 1.505060 3.454303 2.230435 12 H 4.223699 3.360316 2.176379 4.304615 2.435305 13 H 3.388901 2.783017 2.150014 3.811803 2.920290 14 C 2.180609 1.505061 2.425917 2.230433 3.454310 15 H 2.555832 2.176377 3.360321 2.435297 4.304619 16 H 2.469517 2.150006 2.783008 2.920276 3.811783 11 12 13 14 15 11 C 0.000000 12 H 1.102907 0.000000 13 H 1.110845 1.767898 0.000000 14 C 2.702021 3.799673 2.744445 0.000000 15 H 3.799672 4.893044 3.811881 1.102908 0.000000 16 H 2.744463 3.811895 2.330866 1.110846 1.767898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962729 4.6135305 2.7083533 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164203674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586900771850E-03 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.84D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.37D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131453 -0.000306098 0.001844510 2 1 -0.000075867 -0.000070333 0.000304572 3 1 0.000302244 -0.000149466 0.000178113 4 6 0.000129999 0.000307291 0.001843861 5 1 0.000301939 0.000149850 0.000178022 6 1 -0.000076003 0.000070261 0.000304397 7 6 -0.000623093 -0.000147669 0.001531442 8 6 -0.000621658 0.000146282 0.001530402 9 1 -0.000260066 0.000239867 0.000836075 10 1 -0.000259760 -0.000239998 0.000835766 11 6 0.000438689 0.003135101 -0.003416475 12 1 0.000154807 0.000055069 -0.000940069 13 1 -0.000068963 0.000932180 -0.000337028 14 6 0.000439834 -0.003135091 -0.003416447 15 1 0.000154910 -0.000054956 -0.000940099 16 1 -0.000068465 -0.000932290 -0.000337041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416475 RMS 0.001135225 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 = 0.000000299 at pt 82 Maximum DWI gradient std dev = 0.029679018 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25034 NET REACTION COORDINATE UP TO THIS POINT = 4.16550 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233646 0.771721 -0.122916 2 1 0 2.071243 1.153936 0.486162 3 1 0 1.408488 1.137925 -1.152636 4 6 0 1.234078 -0.771074 -0.122848 5 1 0 1.409243 -1.137271 -1.152515 6 1 0 2.071822 -1.152764 0.486359 7 6 0 -1.239071 -0.670044 -0.295386 8 6 0 -1.239434 0.669404 -0.295358 9 1 0 -1.991895 -1.284013 -0.770922 10 1 0 -1.992591 1.282987 -0.770863 11 6 0 -0.095420 1.361777 0.393592 12 1 0 -0.119259 2.454457 0.240694 13 1 0 -0.173731 1.203729 1.490328 14 6 0 -0.094709 -1.361834 0.393571 15 1 0 -0.117970 -2.454522 0.240636 16 1 0 -0.173150 -1.203865 1.490311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103917 0.000000 3 H 1.106797 1.767812 0.000000 4 C 1.542795 2.185726 2.176042 0.000000 5 H 2.176042 2.893637 2.275196 1.106796 0.000000 6 H 2.185726 2.306700 2.893713 1.103918 1.767812 7 C 2.867535 3.859520 3.318614 2.481218 2.822506 8 C 2.481195 3.436004 2.822398 2.867577 3.318777 9 H 3.879442 4.902341 4.192147 3.330167 3.425622 10 H 3.330140 4.255763 3.425513 3.879496 4.192349 11 C 1.543166 2.178577 2.168564 2.565799 3.301469 12 H 2.189558 2.559279 2.451252 3.516779 4.144618 13 H 2.184009 2.459825 3.081073 2.912749 3.869200 14 C 2.565802 3.320997 3.301387 1.543166 2.168567 15 H 3.516771 4.227754 4.144510 2.189556 2.451204 16 H 2.912819 3.406588 3.869203 2.184005 3.081060 6 7 8 9 10 6 H 0.000000 7 C 3.436009 0.000000 8 C 3.859507 1.339448 0.000000 9 H 4.255793 1.081590 2.146671 0.000000 10 H 4.902341 2.146672 1.081589 2.567001 0.000000 11 C 3.320912 2.431239 1.504261 3.457299 2.227425 12 H 4.227674 3.362122 2.174525 4.301894 2.430013 13 H 3.406394 2.799062 2.147068 3.822020 2.903019 14 C 2.178572 1.504261 2.431244 2.227423 3.457303 15 H 2.559325 2.174523 3.362125 2.430007 4.301897 16 H 2.459762 2.147060 2.799056 2.903003 3.822003 11 12 13 14 15 11 C 0.000000 12 H 1.103584 0.000000 13 H 1.110830 1.768863 0.000000 14 C 2.723611 3.819431 2.791278 0.000000 15 H 3.819430 4.908980 3.866218 1.103584 0.000000 16 H 2.791300 3.866235 2.407594 1.110831 1.768863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809278 4.6165046 2.6886944 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093619030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= -0.000105 0.000000 -0.000151 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138744106550E-03 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516648 0.000002408 0.001322339 2 1 -0.000087240 -0.000042642 0.000275800 3 1 0.000315740 -0.000064609 0.000180735 4 6 0.000515844 -0.000001551 0.001321790 5 1 0.000315533 0.000064900 0.000180645 6 1 -0.000087305 0.000042548 0.000275655 7 6 -0.000772059 -0.000063984 0.001577943 8 6 -0.000771291 0.000063025 0.001577105 9 1 -0.000217451 0.000129393 0.000457161 10 1 -0.000217296 -0.000129505 0.000456942 11 6 0.000191992 0.002406510 -0.002749805 12 1 0.000065647 -0.000061795 -0.000736569 13 1 -0.000013966 0.000741389 -0.000326703 14 6 0.000193075 -0.002406511 -0.002749705 15 1 0.000065660 0.000061883 -0.000736595 16 1 -0.000013532 -0.000741459 -0.000326738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749805 RMS 0.000917291 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025173879 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26061 NET REACTION COORDINATE UP TO THIS POINT = 4.42611 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236403 0.771527 -0.116884 2 1 0 2.067555 1.151890 0.502782 3 1 0 1.427143 1.135360 -1.144860 4 6 0 1.236832 -0.770877 -0.116818 5 1 0 1.427888 -1.134689 -1.144742 6 1 0 2.068130 -1.150723 0.502970 7 6 0 -1.242895 -0.669894 -0.287940 8 6 0 -1.243254 0.669250 -0.287916 9 1 0 -2.008137 -1.280131 -0.749381 10 1 0 -2.008825 1.279095 -0.749331 11 6 0 -0.094436 1.372042 0.380547 12 1 0 -0.115999 2.460961 0.199100 13 1 0 -0.174775 1.242257 1.480865 14 6 0 -0.093720 -1.372099 0.380527 15 1 0 -0.114705 -2.461024 0.199040 16 1 0 -0.174171 -1.242397 1.480847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104298 0.000000 3 H 1.107019 1.767802 0.000000 4 C 1.542404 2.184270 2.174127 0.000000 5 H 2.174125 2.889974 2.270049 1.107018 0.000000 6 H 2.184270 2.302613 2.890049 1.104299 1.767801 7 C 2.872955 3.860468 3.335020 2.487675 2.843102 8 C 2.487652 3.437965 2.842998 2.872990 3.335169 9 H 3.890552 4.908554 4.218074 3.345041 3.461753 10 H 3.345014 4.266245 3.461644 3.890597 4.218258 11 C 1.542461 2.176606 2.167507 2.571332 3.305704 12 H 2.187013 2.563943 2.438183 3.517774 4.137415 13 H 2.183073 2.448031 3.077661 2.932223 3.887443 14 C 2.571338 3.325143 3.305628 1.542462 2.167510 15 H 3.517767 4.231744 4.137311 2.187010 2.438136 16 H 2.932295 3.422654 3.887451 2.183070 3.077647 6 7 8 9 10 6 H 0.000000 7 C 3.437967 0.000000 8 C 3.860449 1.339144 0.000000 9 H 4.266272 1.082087 2.144314 0.000000 10 H 4.908547 2.144315 1.082087 2.559226 0.000000 11 C 3.325059 2.436254 1.503510 3.460204 2.224893 12 H 4.231669 3.362938 2.172123 4.298322 2.424690 13 H 3.422463 2.815293 2.144428 3.833752 2.887710 14 C 2.176602 1.503510 2.436257 2.224891 3.460207 15 H 2.563987 2.172121 3.362940 2.424685 4.298324 16 H 2.447971 2.144420 2.815290 2.887693 3.833741 11 12 13 14 15 11 C 0.000000 12 H 1.104144 0.000000 13 H 1.110854 1.769637 0.000000 14 C 2.744140 3.837416 2.837635 0.000000 15 H 3.837414 4.921985 3.919307 1.104145 0.000000 16 H 2.837659 3.919327 2.484654 1.110855 1.769637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664525 4.6144436 2.6679312 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856620934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716047578010E-03 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.46D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455444 0.000027564 0.001008798 2 1 -0.000091099 -0.000038216 0.000213827 3 1 0.000255956 -0.000046237 0.000171366 4 6 0.000454976 -0.000027051 0.001008347 5 1 0.000255807 0.000046446 0.000171278 6 1 -0.000091121 0.000038116 0.000213714 7 6 -0.000645331 -0.000060397 0.001280079 8 6 -0.000644956 0.000059772 0.001279482 9 1 -0.000156238 0.000088243 0.000344746 10 1 -0.000156157 -0.000088321 0.000344600 11 6 0.000135652 0.001725608 -0.002148099 12 1 0.000045215 -0.000124104 -0.000555176 13 1 -0.000000096 0.000566271 -0.000314882 14 6 0.000136524 -0.001725566 -0.002147984 15 1 0.000045172 0.000124176 -0.000555181 16 1 0.000000253 -0.000566305 -0.000314915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148099 RMS 0.000705397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033013889 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.68738 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239350 0.771331 -0.110823 2 1 0 2.063407 1.149843 0.520009 3 1 0 1.446550 1.133137 -1.136508 4 6 0 1.239777 -0.770678 -0.110760 5 1 0 1.447286 -1.132450 -1.136394 6 1 0 2.063979 -1.148681 0.520188 7 6 0 -1.246966 -0.669734 -0.280312 8 6 0 -1.247324 0.669087 -0.280291 9 1 0 -2.024044 -1.276583 -0.727479 10 1 0 -2.024726 1.275537 -0.727437 11 6 0 -0.093456 1.381637 0.367243 12 1 0 -0.112896 2.466029 0.157468 13 1 0 -0.175557 1.280326 1.470486 14 6 0 -0.092735 -1.381694 0.367223 15 1 0 -0.111597 -2.466088 0.157408 16 1 0 -0.174931 -1.280468 1.470468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104667 0.000000 3 H 1.107188 1.767722 0.000000 4 C 1.542009 2.182804 2.172423 0.000000 5 H 2.172422 2.886544 2.265587 1.107187 0.000000 6 H 2.182804 2.298523 2.886616 1.104668 1.767721 7 C 2.878743 3.861340 3.352379 2.494560 2.864607 8 C 2.494538 3.439847 2.864508 2.878773 3.352517 9 H 3.901790 4.914370 4.244889 3.359883 3.498302 10 H 3.359856 4.276067 3.498196 3.901828 4.245057 11 C 1.541880 2.174655 2.166711 2.576520 3.309901 12 H 2.184617 2.569062 2.425459 3.518230 4.130048 13 H 2.182104 2.435856 3.073974 2.951292 3.905244 14 C 2.576528 3.328809 3.309831 1.541881 2.166714 15 H 3.518222 4.235219 4.129947 2.184615 2.425413 16 H 2.951364 3.438014 3.905254 2.182101 3.073959 6 7 8 9 10 6 H 0.000000 7 C 3.439847 0.000000 8 C 3.861317 1.338821 0.000000 9 H 4.276092 1.082624 2.142173 0.000000 10 H 4.914357 2.142174 1.082624 2.552120 0.000000 11 C 3.328727 2.440909 1.502811 3.462907 2.222473 12 H 4.235148 3.363150 2.169691 4.294504 2.419798 13 H 3.437828 2.831244 2.141849 3.845223 2.872335 14 C 2.174651 1.502810 2.440912 2.222471 3.462910 15 H 2.569105 2.169689 3.363150 2.419794 4.294505 16 H 2.435799 2.141842 2.831245 2.872317 3.845216 11 12 13 14 15 11 C 0.000000 12 H 1.104667 0.000000 13 H 1.110923 1.770264 0.000000 14 C 2.763331 3.853489 2.882776 0.000000 15 H 3.853486 4.932117 3.970376 1.104667 0.000000 16 H 2.882802 3.970397 2.560794 1.110924 1.770263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537025 4.6108816 2.6477613 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650921484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115150750315E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330594 0.000039143 0.000743999 2 1 -0.000084729 -0.000031143 0.000149604 3 1 0.000185258 -0.000036316 0.000150480 4 6 0.000330328 -0.000038846 0.000743662 5 1 0.000185154 0.000036455 0.000150401 6 1 -0.000084726 0.000031052 0.000149528 7 6 -0.000468518 -0.000068402 0.000958615 8 6 -0.000468361 0.000067996 0.000958249 9 1 -0.000090769 0.000069860 0.000268513 10 1 -0.000090726 -0.000069901 0.000268421 11 6 0.000091045 0.001208699 -0.001582029 12 1 0.000031478 -0.000160713 -0.000394919 13 1 0.000005313 0.000417939 -0.000293828 14 6 0.000091683 -0.001208643 -0.001581932 15 1 0.000031403 0.000160764 -0.000394910 16 1 0.000005575 -0.000417945 -0.000293851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582029 RMS 0.000516252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045034326 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.94867 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242256 0.771134 -0.104723 2 1 0 2.058871 1.147846 0.537376 3 1 0 1.466041 1.131034 -1.127761 4 6 0 1.242680 -0.770478 -0.104663 5 1 0 1.466767 -1.130332 -1.127651 6 1 0 2.059441 -1.146690 0.537546 7 6 0 -1.251001 -0.669571 -0.272591 8 6 0 -1.251358 0.668921 -0.272573 9 1 0 -2.039498 -1.273250 -0.705094 10 1 0 -2.040175 1.272193 -0.705058 11 6 0 -0.092481 1.390811 0.353797 12 1 0 -0.109890 2.469899 0.115733 13 1 0 -0.176244 1.318362 1.459286 14 6 0 -0.091755 -1.390867 0.353778 15 1 0 -0.108588 -2.469955 0.115673 16 1 0 -0.175594 -1.318505 1.459268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105018 0.000000 3 H 1.107346 1.767600 0.000000 4 C 1.541612 2.181364 2.170799 0.000000 5 H 2.170797 2.883227 2.261366 1.107345 0.000000 6 H 2.181364 2.294536 2.883296 1.105018 1.767600 7 C 2.884465 3.861905 3.369838 2.501365 2.886121 8 C 2.501345 3.441367 2.886027 2.884491 3.369966 9 H 3.912781 4.919559 4.271771 3.374313 3.534526 10 H 3.374287 4.285007 3.534424 3.912814 4.271926 11 C 1.541351 2.172798 2.165985 2.581475 3.313926 12 H 2.182362 2.574711 2.412964 3.518248 4.122319 13 H 2.181221 2.423785 3.070017 2.970276 3.922733 14 C 2.581483 3.332261 3.313860 1.541352 2.165987 15 H 3.518240 4.238419 4.122221 2.182360 2.412921 16 H 2.970346 3.453348 3.922745 2.181219 3.070002 6 7 8 9 10 6 H 0.000000 7 C 3.441365 0.000000 8 C 3.861880 1.338491 0.000000 9 H 4.285028 1.083150 2.140155 0.000000 10 H 4.919543 2.140156 1.083149 2.545443 0.000000 11 C 3.332183 2.445343 1.502152 3.465450 2.220080 12 H 4.238353 3.362915 2.167314 4.290490 2.415408 13 H 3.453168 2.847170 2.139388 3.856515 2.856703 14 C 2.172794 1.502152 2.445346 2.220078 3.465452 15 H 2.574754 2.167312 3.362915 2.415403 4.290489 16 H 2.423731 2.139382 2.847175 2.856684 3.856512 11 12 13 14 15 11 C 0.000000 12 H 1.105174 0.000000 13 H 1.111022 1.770756 0.000000 14 C 2.781678 3.868140 2.927320 0.000000 15 H 3.868136 4.939854 4.020102 1.105174 0.000000 16 H 2.927348 4.020126 2.636867 1.111023 1.770756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416739 4.6071104 2.6283826 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490054017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146066587916E-02 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199840 0.000050558 0.000507434 2 1 -0.000074937 -0.000024383 0.000090668 3 1 0.000118017 -0.000028697 0.000126609 4 6 0.000199705 -0.000050393 0.000507216 5 1 0.000117950 0.000028779 0.000126543 6 1 -0.000074922 0.000024307 0.000090626 7 6 -0.000290281 -0.000077445 0.000666080 8 6 -0.000290235 0.000077200 0.000665881 9 1 -0.000031681 0.000056923 0.000196994 10 1 -0.000031659 -0.000056932 0.000196942 11 6 0.000049637 0.000807858 -0.001061853 12 1 0.000019817 -0.000186888 -0.000253034 13 1 0.000009393 0.000290372 -0.000272643 14 6 0.000050063 -0.000807813 -0.001061788 15 1 0.000019718 0.000186915 -0.000253020 16 1 0.000009575 -0.000290362 -0.000272654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061853 RMS 0.000351334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066035839 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.20999 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244988 0.770949 -0.098594 2 1 0 2.053955 1.145893 0.554692 3 1 0 1.485317 1.128982 -1.118702 4 6 0 1.245411 -0.770292 -0.098537 5 1 0 1.486036 -1.128266 -1.118595 6 1 0 2.054522 -1.144743 0.554854 7 6 0 -1.254848 -0.669407 -0.264783 8 6 0 -1.255204 0.668755 -0.264767 9 1 0 -2.054292 -1.270045 -0.682456 10 1 0 -2.054965 1.268979 -0.682424 11 6 0 -0.091526 1.399736 0.340276 12 1 0 -0.106996 2.472700 0.073794 13 1 0 -0.176853 1.356698 1.447292 14 6 0 -0.090794 -1.399791 0.340258 15 1 0 -0.105691 -2.472754 0.073735 16 1 0 -0.176180 -1.356842 1.447274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105347 0.000000 3 H 1.107504 1.767451 0.000000 4 C 1.541241 2.179958 2.169224 0.000000 5 H 2.169222 2.879969 2.257248 1.107504 0.000000 6 H 2.179957 2.290636 2.880036 1.105348 1.767450 7 C 2.889883 3.861998 3.387018 2.507810 2.907231 8 C 2.507791 3.442340 2.907141 2.889907 3.387138 9 H 3.923238 4.923919 4.298194 3.388030 3.569907 10 H 3.388006 4.292881 3.569809 3.923268 4.298339 11 C 1.540860 2.171059 2.165262 2.586306 3.317801 12 H 2.180261 2.580966 2.400644 3.517911 4.114183 13 H 2.180481 2.411986 3.065777 2.989399 3.940054 14 C 2.586313 3.335631 3.317738 1.540861 2.165264 15 H 3.517902 4.241461 4.114087 2.180259 2.400603 16 H 2.989468 3.468989 3.940066 2.180479 3.065761 6 7 8 9 10 6 H 0.000000 7 C 3.442336 0.000000 8 C 3.861973 1.338162 0.000000 9 H 4.292899 1.083663 2.138212 0.000000 10 H 4.923900 2.138212 1.083663 2.539023 0.000000 11 C 3.335556 2.449647 1.501518 3.467876 2.217681 12 H 4.241400 3.362297 2.164999 4.286259 2.411513 13 H 3.468816 2.863281 2.137113 3.867866 2.840897 14 C 2.171055 1.501518 2.449650 2.217679 3.467878 15 H 2.581009 2.164997 3.362296 2.411509 4.286258 16 H 2.411935 2.137107 2.863288 2.840878 3.867865 11 12 13 14 15 11 C 0.000000 12 H 1.105669 0.000000 13 H 1.111134 1.771112 0.000000 14 C 2.799528 3.881682 2.971728 0.000000 15 H 3.881678 4.945454 4.068959 1.105669 0.000000 16 H 2.971756 4.068983 2.713540 1.111134 1.771112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296504 4.6038752 2.6098539 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375704969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165865137501E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086614 0.000060618 0.000298307 2 1 -0.000063697 -0.000018470 0.000039103 3 1 0.000058703 -0.000022274 0.000102842 4 6 0.000086568 -0.000060537 0.000298208 5 1 0.000058666 0.000022310 0.000102794 6 1 -0.000063678 0.000018413 0.000039089 7 6 -0.000134959 -0.000085696 0.000405658 8 6 -0.000134973 0.000085576 0.000405581 9 1 0.000016765 0.000045906 0.000130942 10 1 0.000016778 -0.000045890 0.000130916 11 6 0.000013606 0.000482352 -0.000596977 12 1 0.000009977 -0.000206394 -0.000126838 13 1 0.000012904 0.000177162 -0.000252924 14 6 0.000013849 -0.000482333 -0.000596948 15 1 0.000009865 0.000206403 -0.000126826 16 1 0.000013013 -0.000177145 -0.000252927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596977 RMS 0.000211511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109205608 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47130 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247507 0.770782 -0.092442 2 1 0 2.048659 1.143977 0.571905 3 1 0 1.504287 1.126962 -1.109360 4 6 0 1.247928 -0.770124 -0.092385 5 1 0 1.505001 -1.126234 -1.109254 6 1 0 2.049223 -1.142831 0.572062 7 6 0 -1.258458 -0.669246 -0.256886 8 6 0 -1.258813 0.668591 -0.256871 9 1 0 -2.068368 -1.266938 -0.659667 10 1 0 -2.069039 1.265863 -0.659638 11 6 0 -0.090593 1.408467 0.326701 12 1 0 -0.104223 2.474452 0.031645 13 1 0 -0.177375 1.395405 1.434476 14 6 0 -0.089857 -1.408521 0.326682 15 1 0 -0.102917 -2.474502 0.031586 16 1 0 -0.176680 -1.395549 1.434456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107666 1.767281 0.000000 4 C 1.540906 2.178585 2.167693 0.000000 5 H 2.167690 2.876755 2.253196 1.107666 0.000000 6 H 2.178584 2.286808 2.876821 1.105656 1.767280 7 C 2.894924 3.861566 3.403797 2.513804 2.927810 8 C 2.513786 3.442707 2.927723 2.894945 3.403913 9 H 3.933074 4.927392 4.323985 3.400949 3.604288 10 H 3.400925 4.299650 3.604192 3.933102 4.324123 11 C 1.540401 2.169442 2.164523 2.591048 3.321535 12 H 2.178317 2.587846 2.388499 3.517239 4.105630 13 H 2.179890 2.400515 3.061234 3.008706 3.957223 14 C 2.591055 3.338956 3.321473 1.540402 2.164525 15 H 3.517229 4.244363 4.105534 2.178315 2.388460 16 H 3.008773 3.485014 3.957236 2.179888 3.061216 6 7 8 9 10 6 H 0.000000 7 C 3.442702 0.000000 8 C 3.861539 1.337838 0.000000 9 H 4.299665 1.084169 2.136328 0.000000 10 H 4.927370 2.136328 1.084168 2.532801 0.000000 11 C 3.338883 2.453849 1.500903 3.470202 2.215276 12 H 4.244305 3.361301 2.162742 4.281796 2.408123 13 H 3.484844 2.879623 2.135046 3.879350 2.824975 14 C 2.169439 1.500903 2.453852 2.215274 3.470205 15 H 2.587889 2.162739 3.361300 2.408120 4.281794 16 H 2.400466 2.135040 2.879631 2.824956 3.879351 11 12 13 14 15 11 C 0.000000 12 H 1.106150 0.000000 13 H 1.111246 1.771335 0.000000 14 C 2.816988 3.894192 3.016101 0.000000 15 H 3.894187 4.948954 4.117017 1.106151 0.000000 16 H 3.016130 4.117042 2.790954 1.111247 1.771335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174235 4.6014112 2.5921818 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308533633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene ethene TS IRC pm6.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175966864111E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 -0.000001516 0.000068614 0.000115698 2 1 -0.000052034 -0.000013431 -0.000005038 3 1 0.000008349 -0.000016726 0.000080571 4 6 -0.000001494 -0.000068601 0.000115708 5 1 0.000008337 0.000016727 0.000080555 6 1 -0.000052028 0.000013397 -0.000005033 7 6 -0.000011125 -0.000093011 0.000175540 8 6 -0.000011167 0.000092988 0.000175527 9 1 0.000055129 0.000036450 0.000072210 10 1 0.000055139 -0.000036413 0.000072200 11 6 -0.000016516 0.000211313 -0.000190058 12 1 0.000001857 -0.000219709 -0.000015073 13 1 0.000015851 0.000075222 -0.000233833 14 6 -0.000016421 -0.000211330 -0.000190065 15 1 0.000001737 0.000219718 -0.000015066 16 1 0.000015900 -0.000075208 -0.000233844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233844 RMS 0.000105507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228122246 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.73264 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73264 2 -0.11452 -5.47130 3 -0.11432 -5.20999 4 -0.11401 -4.94867 5 -0.11358 -4.68738 6 -0.11300 -4.42611 7 -0.11226 -4.16550 8 -0.11120 -3.91517 9 -0.10886 -3.65726 10 -0.10460 -3.39634 11 -0.09858 -3.13513 12 -0.09109 -2.87387 13 -0.08243 -2.61259 14 -0.07289 -2.35132 15 -0.06274 -2.09005 16 -0.05221 -1.82879 17 -0.04158 -1.56753 18 -0.03114 -1.30628 19 -0.02126 -1.04503 20 -0.01249 -0.78378 21 -0.00557 -0.52252 22 -0.00131 -0.26127 23 0.00000 0.00000 24 -0.00099 0.26114 25 -0.00332 0.52228 26 -0.00628 0.78345 27 -0.00946 1.04464 28 -0.01264 1.30586 29 -0.01570 1.56710 30 -0.01858 1.82837 31 -0.02124 2.08965 32 -0.02368 2.35094 33 -0.02589 2.61223 34 -0.02788 2.87353 35 -0.02965 3.13483 36 -0.03122 3.39612 37 -0.03261 3.65741 38 -0.03382 3.91870 39 -0.03487 4.17999 40 -0.03578 4.44127 41 -0.03657 4.70255 42 -0.03724 4.96383 43 -0.03782 5.22511 44 -0.03832 5.48639 45 -0.03874 5.74767 46 -0.03910 6.00895 47 -0.03941 6.27023 48 -0.03967 6.53150 49 -0.03989 6.79276 50 -0.04008 7.05401 51 -0.04024 7.31523 52 -0.04037 7.57642 53 -0.04049 7.83756 54 -0.04060 8.09867 55 -0.04069 8.35976 56 -0.04078 8.62087 57 -0.04086 8.88201 58 -0.04094 9.14320 59 -0.04101 9.40441 60 -0.04109 9.66561 61 -0.04116 9.92675 62 -0.04123 10.18781 63 -0.04129 10.44880 64 -0.04135 10.70978 65 -0.04140 10.97081 66 -0.04144 11.23190 67 -0.04148 11.49303 -------------------------------------------------------------------------- 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 1.247507 0.770782 -0.092442 2 1 0 2.048659 1.143977 0.571905 3 1 0 1.504287 1.126962 -1.109360 4 6 0 1.247928 -0.770124 -0.092385 5 1 0 1.505001 -1.126234 -1.109254 6 1 0 2.049223 -1.142831 0.572062 7 6 0 -1.258458 -0.669246 -0.256886 8 6 0 -1.258813 0.668591 -0.256871 9 1 0 -2.068368 -1.266938 -0.659667 10 1 0 -2.069039 1.265863 -0.659638 11 6 0 -0.090593 1.408467 0.326701 12 1 0 -0.104223 2.474452 0.031645 13 1 0 -0.177375 1.395405 1.434476 14 6 0 -0.089857 -1.408521 0.326682 15 1 0 -0.102917 -2.474502 0.031586 16 1 0 -0.176680 -1.395549 1.434456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107666 1.767281 0.000000 4 C 1.540906 2.178585 2.167693 0.000000 5 H 2.167690 2.876755 2.253196 1.107666 0.000000 6 H 2.178584 2.286808 2.876821 1.105656 1.767280 7 C 2.894924 3.861566 3.403797 2.513804 2.927810 8 C 2.513786 3.442707 2.927723 2.894945 3.403913 9 H 3.933074 4.927392 4.323985 3.400949 3.604288 10 H 3.400925 4.299650 3.604192 3.933102 4.324123 11 C 1.540401 2.169442 2.164523 2.591048 3.321535 12 H 2.178317 2.587846 2.388499 3.517239 4.105630 13 H 2.179890 2.400515 3.061234 3.008706 3.957223 14 C 2.591055 3.338956 3.321473 1.540402 2.164525 15 H 3.517229 4.244363 4.105534 2.178315 2.388460 16 H 3.008773 3.485014 3.957236 2.179888 3.061216 6 7 8 9 10 6 H 0.000000 7 C 3.442702 0.000000 8 C 3.861539 1.337838 0.000000 9 H 4.299665 1.084169 2.136328 0.000000 10 H 4.927370 2.136328 1.084168 2.532801 0.000000 11 C 3.338883 2.453849 1.500903 3.470202 2.215276 12 H 4.244305 3.361301 2.162742 4.281796 2.408123 13 H 3.484844 2.879623 2.135046 3.879350 2.824975 14 C 2.169439 1.500903 2.453852 2.215274 3.470205 15 H 2.587889 2.162739 3.361300 2.408120 4.281794 16 H 2.400466 2.135040 2.879631 2.824956 3.879351 11 12 13 14 15 11 C 0.000000 12 H 1.106150 0.000000 13 H 1.111246 1.771335 0.000000 14 C 2.816988 3.894192 3.016101 0.000000 15 H 3.894187 4.948954 4.117017 1.106151 0.000000 16 H 3.016130 4.117042 2.790954 1.111247 1.771335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174235 4.6014112 2.5921818 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243538 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877755 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871628 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243538 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871629 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877754 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156308 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.156309 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865392 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865392 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859088 0.000000 0.000000 0.000000 14 C 0.000000 4.254888 0.000000 0.000000 15 H 0.000000 0.000000 0.871403 0.000000 16 H 0.000000 0.000000 0.000000 0.859088 Mulliken charges: 1 1 C -0.243538 2 H 0.122245 3 H 0.128372 4 C -0.243538 5 H 0.128371 6 H 0.122246 7 C -0.156308 8 C -0.156309 9 H 0.134608 10 H 0.134608 11 C -0.254887 12 H 0.128597 13 H 0.140912 14 C -0.254888 15 H 0.128597 16 H 0.140912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007080 4 C 0.007079 7 C -0.021701 8 C -0.021702 11 C 0.014622 14 C 0.014621 APT charges: 1 1 C -0.243538 2 H 0.122245 3 H 0.128372 4 C -0.243538 5 H 0.128371 6 H 0.122246 7 C -0.156308 8 C -0.156309 9 H 0.134608 10 H 0.134608 11 C -0.254887 12 H 0.128597 13 H 0.140912 14 C -0.254888 15 H 0.128597 16 H 0.140912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007080 4 C 0.007079 7 C -0.021701 8 C -0.021702 11 C 0.014622 14 C 0.014621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= 0.0001 Z= 0.2494 Tot= 0.5167 N-N= 1.465308533633D+02 E-N=-2.511307990435D+02 KE=-2.116453064643D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.004 41.015 2.546 0.001 21.043 This type of calculation cannot be archived. Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 23 minutes 2.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:01:02 2017.