Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7356. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Ext ension\Cyclobutene_Br_TS_pm6_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.2397 1.86113 -0.54822 C 0.70629 0.98325 0.44886 C -1.4069 0.94458 0.61773 C -1.08729 2.06966 -0.17314 H 0.76027 2.17609 -1.43612 H -1.97971 1.0364 1.53789 H -1.69937 2.94475 -0.30942 Br -1.61775 -0.8169 -0.09687 Br 1.94628 -0.39729 0.00031 H 0.70963 1.18759 1.51571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239698 1.861130 -0.548218 2 6 0 0.706291 0.983250 0.448855 3 6 0 -1.406895 0.944579 0.617729 4 6 0 -1.087291 2.069660 -0.173138 5 1 0 0.760265 2.176093 -1.436120 6 1 0 -1.979710 1.036404 1.537894 7 1 0 -1.699368 2.944749 -0.309424 8 35 0 -1.617751 -0.816900 -0.096869 9 35 0 1.946276 -0.397287 0.000314 10 1 0 0.709632 1.187590 1.515706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408026 0.000000 3 C 2.216025 2.120276 0.000000 4 C 1.394658 2.187258 1.411887 0.000000 5 H 1.076365 2.231349 3.229784 2.240517 0.000000 6 H 3.155599 2.898867 1.087774 2.188986 4.201323 7 H 2.234106 3.195256 2.223923 1.076565 2.812485 8 Br 3.290240 2.989904 1.912569 2.935887 4.050501 9 Br 2.883356 1.909093 3.664091 3.913878 3.176830 10 H 2.221323 1.086249 2.311948 2.619002 3.113355 6 7 8 9 10 6 H 0.000000 7 H 2.670759 0.000000 8 Br 2.497639 3.768533 0.000000 9 Br 4.453424 4.955387 3.589959 0.000000 10 H 2.693680 3.495996 3.469163 2.517446 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3714855 0.8762735 0.6713286 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9267934197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127467787938 A.U. after 21 cycles NFock= 20 Conv=0.51D-08 -V/T= 1.0076 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.49D-02 Max=8.13D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.60D-03 Max=2.33D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=7.90D-04 Max=7.10D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=2.02D-04 Max=1.86D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=6.32D-05 Max=4.57D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.14D-05 Max=7.76D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.26D-06 Max=1.89D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=7.17D-07 Max=4.79D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=2.45D-07 Max=1.57D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=5.16D-08 Max=2.97D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 1 RMS=1.38D-08 Max=9.50D-08 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=1.50D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.11905 -0.98567 -0.97488 -0.89390 -0.82564 Alpha occ. eigenvalues -- -0.70612 -0.63236 -0.57997 -0.55611 -0.51713 Alpha occ. eigenvalues -- -0.48370 -0.45833 -0.40779 -0.40144 -0.39442 Alpha occ. eigenvalues -- -0.37222 -0.34702 Alpha virt. eigenvalues -- -0.03185 -0.02031 -0.00116 0.02752 0.13765 Alpha virt. eigenvalues -- 0.14079 0.17489 0.18012 0.18932 0.20182 Alpha virt. eigenvalues -- 0.20733 4.10973 4.11841 4.12225 4.15745 Alpha virt. eigenvalues -- 4.16198 4.17832 4.18291 4.22230 4.22724 Alpha virt. eigenvalues -- 4.23791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137469 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.071247 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.124729 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164381 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823257 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835048 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Br 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 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.829530 0.000000 0.000000 0.000000 8 Br 0.000000 7.087111 0.000000 0.000000 9 Br 0.000000 0.000000 7.107184 0.000000 10 H 0.000000 0.000000 0.000000 0.820044 Mulliken charges: 1 1 C -0.137469 2 C -0.071247 3 C -0.124729 4 C -0.164381 5 H 0.176743 6 H 0.164952 7 H 0.170470 8 Br -0.087111 9 Br -0.107184 10 H 0.179956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039275 2 C 0.108708 3 C 0.040223 4 C 0.006089 8 Br -0.087111 9 Br -0.107184 APT charges: 1 1 C -0.137469 2 C -0.071247 3 C -0.124729 4 C -0.164381 5 H 0.176743 6 H 0.164952 7 H 0.170470 8 Br -0.087111 9 Br -0.107184 10 H 0.179956 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039275 2 C 0.108708 3 C 0.040223 4 C 0.006089 8 Br -0.087111 9 Br -0.107184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4779 Y= 2.5776 Z= 0.7554 Tot= 2.7282 N-N= 1.309267934197D+02 E-N=-2.234424637400D+02 KE=-1.684465801780D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.946 -10.601 58.005 -7.811 -2.457 27.651 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002238 -0.000076779 -0.000131833 2 6 0.000063589 0.000002606 0.000040291 3 6 -0.000039723 0.000018868 -0.000034754 4 6 -0.000016802 0.000025158 0.000114297 5 1 0.000004092 0.000024078 0.000015881 6 1 -0.000042095 -0.000000032 -0.000028613 7 1 0.000013739 0.000011477 0.000011929 8 35 0.000015337 -0.000026455 0.000011311 9 35 -0.000006394 0.000006562 -0.000004041 10 1 0.000010494 0.000014517 0.000005533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131833 RMS 0.000041429 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 0.1813 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217803 1.941896 -0.537035 2 6 0 0.693365 1.073179 0.453980 3 6 0 -1.448299 1.035398 0.624913 4 6 0 -1.113365 2.154386 -0.156580 5 1 0 0.727651 2.250428 -1.433947 6 1 0 -2.030902 1.125346 1.538866 7 1 0 -1.713143 3.040548 -0.282753 8 35 0 -1.641681 -0.730355 -0.086276 9 35 0 1.922667 -0.311122 0.010488 10 1 0 0.665775 1.256946 1.525050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401049 0.000000 3 C 2.224356 2.148807 0.000000 4 C 1.400681 2.192274 1.405363 0.000000 5 H 1.076841 2.225164 3.232640 2.242818 0.000000 6 H 3.167458 2.932802 1.087578 2.185253 4.208686 7 H 2.236124 3.194463 2.216895 1.077467 2.811941 8 Br 3.286608 2.999508 1.913392 2.933563 4.039185 9 Br 2.877922 1.903723 3.681583 3.914605 3.174271 10 H 2.218565 1.087071 2.308385 2.607416 3.121938 6 7 8 9 10 6 H 0.000000 7 H 2.662191 0.000000 8 Br 2.497239 3.776694 0.000000 9 Br 4.475499 4.953665 3.590223 0.000000 10 H 2.699921 3.479747 3.445300 2.516449 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3751778 0.8750482 0.6706202 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8882190179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.046647 0.162955 0.019404 Rot= 1.000000 -0.000062 0.000048 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127152269457 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0075 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.49D-02 Max=8.18D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.61D-03 Max=2.42D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=7.83D-04 Max=6.82D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.95D-04 Max=1.99D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=6.26D-05 Max=4.79D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.10D-05 Max=7.85D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.33D-06 Max=1.80D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=7.82D-07 Max=4.61D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=2.50D-07 Max=1.68D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=4.98D-08 Max=2.52D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 1 RMS=1.34D-08 Max=9.58D-08 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=2.71D-09 Max=1.45D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001155418 -0.002403415 0.000115897 2 6 0.004793322 0.001548921 -0.001821463 3 6 -0.007197611 0.001927113 -0.001390105 4 6 -0.000857808 -0.000587748 0.002845193 5 1 -0.000320742 -0.000404374 -0.000214231 6 1 -0.000993973 0.000101904 -0.000410312 7 1 0.000451127 0.000269027 0.000611439 8 35 0.001330390 0.000626502 0.000897115 9 35 0.002268613 -0.000441317 -0.000316884 10 1 -0.000628736 -0.000636613 -0.000316649 ------------------------------------------------------------------- Cartesian Forces: Max 0.007197611 RMS 0.001948371 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 = 0.000001191 at pt 1 Maximum DWI gradient std dev = 0.020000655 at pt 41 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18124 NET REACTION COORDINATE UP TO THIS POINT = 0.18124 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220336 1.936252 -0.536465 2 6 0 0.704548 1.076796 0.449076 3 6 0 -1.465281 1.039860 0.621595 4 6 0 -1.115037 2.152923 -0.149993 5 1 0 0.719389 2.239034 -1.441661 6 1 0 -2.058888 1.128142 1.528371 7 1 0 -1.701859 3.049999 -0.265665 8 35 0 -1.641203 -0.730136 -0.085953 9 35 0 1.923489 -0.311287 0.010371 10 1 0 0.647773 1.240350 1.522617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394424 0.000000 3 C 2.232920 2.176990 0.000000 4 C 1.406957 2.197231 1.398903 0.000000 5 H 1.077084 2.219438 3.235402 2.245203 0.000000 6 H 3.179851 2.967169 1.087384 2.181269 4.215921 7 H 2.237990 3.192989 2.209946 1.078186 2.811240 8 Br 3.282973 3.008954 1.914277 2.931379 4.028189 9 Br 2.872488 1.898698 3.699048 3.915442 3.172128 10 H 2.215130 1.087411 2.305869 2.595749 3.128808 6 7 8 9 10 6 H 0.000000 7 H 2.653218 0.000000 8 Br 2.496738 3.784891 0.000000 9 Br 4.498400 4.951524 3.590507 0.000000 10 H 2.708991 3.463170 3.421947 2.514342 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3788341 0.8738049 0.6698875 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8499058908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000523 -0.000153 -0.000068 Rot= 1.000000 -0.000063 0.000049 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126259696421 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0075 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.48D-02 Max=8.18D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.61D-03 Max=2.42D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=7.67D-04 Max=6.49D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.88D-04 Max=2.05D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=6.13D-05 Max=4.83D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.07D-05 Max=7.70D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.43D-06 Max=1.76D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=8.42D-07 Max=4.67D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=2.44D-07 Max=1.69D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 17 RMS=4.66D-08 Max=2.25D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 1 RMS=1.28D-08 Max=9.87D-08 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=1.42D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002004283 -0.004378105 0.000433663 2 6 0.008862361 0.002829187 -0.003655434 3 6 -0.013673874 0.003528015 -0.002635444 4 6 -0.001380360 -0.001096087 0.005195265 5 1 -0.000593607 -0.000791697 -0.000480649 6 1 -0.001847950 0.000196087 -0.000731019 7 1 0.000807048 0.000551447 0.001148422 8 35 0.002515414 0.001246073 0.001743205 9 35 0.004478456 -0.000922892 -0.000625661 10 1 -0.001171772 -0.001162029 -0.000392350 ------------------------------------------------------------------- Cartesian Forces: Max 0.013673874 RMS 0.003662030 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 = 0.000002113 at pt 14 Maximum DWI gradient std dev = 0.011943780 at pt 12 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 0.36243 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222788 1.930743 -0.535883 2 6 0 0.715564 1.080297 0.444300 3 6 0 -1.482469 1.044261 0.618206 4 6 0 -1.116687 2.151510 -0.143447 5 1 0 0.710825 2.227450 -1.449358 6 1 0 -2.086940 1.131132 1.517676 7 1 0 -1.690364 3.059182 -0.248553 8 35 0 -1.640722 -0.729892 -0.085613 9 35 0 1.924366 -0.311474 0.010247 10 1 0 0.630440 1.223579 1.519382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388109 0.000000 3 C 2.241802 2.205197 0.000000 4 C 1.413130 2.202292 1.392808 0.000000 5 H 1.077336 2.214030 3.238101 2.247436 0.000000 6 H 3.192386 3.001458 1.087188 2.177589 4.222878 7 H 2.239662 3.191320 2.203270 1.078898 2.810591 8 Br 3.279389 3.018224 1.915209 2.929238 4.016896 9 Br 2.867257 1.893840 3.716741 3.916365 3.170058 10 H 2.211419 1.087923 2.304053 2.584282 3.134907 6 7 8 9 10 6 H 0.000000 7 H 2.644658 0.000000 8 Br 2.496609 3.792901 0.000000 9 Br 4.521508 4.949199 3.590838 0.000000 10 H 2.718953 3.446907 3.398563 2.511597 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3824755 0.8725166 0.6691244 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8099199643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000523 -0.000158 -0.000077 Rot= 1.000000 -0.000060 0.000048 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.124874177052 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0074 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.47D-02 Max=8.14D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.59D-03 Max=2.37D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=7.45D-04 Max=6.15D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.88D-04 Max=2.05D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=5.97D-05 Max=4.73D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.03D-05 Max=7.42D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.52D-06 Max=1.70D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=8.78D-07 Max=4.94D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=2.31D-07 Max=1.53D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 17 RMS=4.19D-08 Max=2.28D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 1 RMS=1.20D-08 Max=9.79D-08 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=1.37D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002580899 -0.006000187 0.000488731 2 6 0.012055175 0.003770941 -0.004945813 3 6 -0.019147181 0.004795195 -0.003785804 4 6 -0.001766188 -0.001414280 0.007261873 5 1 -0.000826462 -0.001073042 -0.000667760 6 1 -0.002625325 0.000287644 -0.001050632 7 1 0.001128232 0.000784890 0.001605816 8 35 0.003516765 0.001845735 0.002544477 9 35 0.006608360 -0.001439315 -0.000938064 10 1 -0.001524275 -0.001557581 -0.000512823 ------------------------------------------------------------------- Cartesian Forces: Max 0.019147181 RMS 0.005090565 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 = 0.000002385 at pt 28 Maximum DWI gradient std dev = 0.006998475 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 0.54364 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225050 1.925304 -0.535443 2 6 0 0.726355 1.083653 0.439746 3 6 0 -1.499874 1.048574 0.614689 4 6 0 -1.118216 2.150234 -0.136826 5 1 0 0.702072 2.216108 -1.456857 6 1 0 -2.115706 1.134325 1.506330 7 1 0 -1.678479 3.068254 -0.231231 8 35 0 -1.640236 -0.729630 -0.085253 9 35 0 1.925307 -0.311685 0.010111 10 1 0 0.614393 1.207293 1.515396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382272 0.000000 3 C 2.250960 2.233368 0.000000 4 C 1.419102 2.207367 1.387117 0.000000 5 H 1.077553 2.209105 3.240834 2.249504 0.000000 6 H 3.205249 3.036031 1.087026 2.174171 4.229729 7 H 2.241049 3.189369 2.196950 1.079615 2.809864 8 Br 3.275765 3.027272 1.916150 2.927248 4.005631 9 Br 2.862276 1.889190 3.734660 3.917354 3.168287 10 H 2.207502 1.088506 2.303603 2.573112 3.140013 6 7 8 9 10 6 H 0.000000 7 H 2.636355 0.000000 8 Br 2.496705 3.800881 0.000000 9 Br 4.545261 4.946666 3.591221 0.000000 10 H 2.731089 3.430910 3.375959 2.508320 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3860433 0.8711835 0.6683261 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7673087096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000521 -0.000150 -0.000086 Rot= 1.000000 -0.000058 0.000048 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123094302636 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0073 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.46D-02 Max=8.08D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.57D-03 Max=2.29D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=7.21D-04 Max=5.84D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.88D-04 Max=2.03D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=5.78D-05 Max=4.54D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.00D-05 Max=7.06D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.57D-06 Max=1.61D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=8.87D-07 Max=5.10D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=2.13D-07 Max=1.51D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 17 RMS=4.04D-08 Max=2.47D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=9.17D-08 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=1.30D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002828808 -0.007194480 0.000421787 2 6 0.014310420 0.004363534 -0.005769088 3 6 -0.023564184 0.005697896 -0.004792543 4 6 -0.001937301 -0.001537529 0.008924790 5 1 -0.001017363 -0.001270198 -0.000800831 6 1 -0.003274991 0.000372709 -0.001349961 7 1 0.001402835 0.000956794 0.001971402 8 35 0.004322105 0.002417109 0.003277025 9 35 0.008628948 -0.001994593 -0.001250357 10 1 -0.001699277 -0.001811242 -0.000632225 ------------------------------------------------------------------- Cartesian Forces: Max 0.023564184 RMS 0.006213165 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 = 0.000002353 at pt 19 Maximum DWI gradient std dev = 0.005051639 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 0.72485 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227056 1.919950 -0.535148 2 6 0 0.736874 1.086834 0.435433 3 6 0 -1.517524 1.052784 0.611017 4 6 0 -1.119580 2.149117 -0.130125 5 1 0 0.693120 2.205052 -1.464146 6 1 0 -2.145262 1.137742 1.494226 7 1 0 -1.666186 3.077207 -0.213709 8 35 0 -1.639743 -0.729346 -0.084871 9 35 0 1.926322 -0.311927 0.009962 10 1 0 0.599850 1.191746 1.510805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376962 0.000000 3 C 2.260361 2.261482 0.000000 4 C 1.424778 2.212402 1.381882 0.000000 5 H 1.077746 2.204706 3.243605 2.251360 0.000000 6 H 3.218401 3.070886 1.086890 2.171041 4.236453 7 H 2.242082 3.187109 2.191018 1.080331 2.809016 8 Br 3.272072 3.036039 1.917077 2.925434 3.994414 9 Br 2.857607 1.884766 3.752836 3.918402 3.166854 10 H 2.203447 1.089131 2.304821 2.562352 3.144173 6 7 8 9 10 6 H 0.000000 7 H 2.628322 0.000000 8 Br 2.497020 3.808824 0.000000 9 Br 4.569724 4.943922 3.591664 0.000000 10 H 2.745693 3.415234 3.354483 2.504614 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3895242 0.8698018 0.6674894 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7217768002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000520 -0.000138 -0.000095 Rot= 1.000000 -0.000055 0.000048 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121019624546 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0072 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.46D-02 Max=8.02D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.54D-03 Max=2.19D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=6.97D-04 Max=5.65D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.86D-04 Max=1.98D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=5.59D-05 Max=4.28D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=9.75D-06 Max=6.66D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.58D-06 Max=1.56D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=8.71D-07 Max=5.07D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.94D-07 Max=1.54D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 17 RMS=3.96D-08 Max=2.57D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=8.76D-09 Max=6.94D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002762959 -0.007985381 0.000276160 2 6 0.015680226 0.004632852 -0.006177207 3 6 -0.026939637 0.006269784 -0.005665155 4 6 -0.001909713 -0.001496376 0.010189862 5 1 -0.001167239 -0.001391548 -0.000882637 6 1 -0.003793390 0.000448932 -0.001621279 7 1 0.001624700 0.001071350 0.002244476 8 35 0.004933029 0.002959811 0.003934202 9 35 0.010526119 -0.002583927 -0.001563270 10 1 -0.001717055 -0.001925497 -0.000735153 ------------------------------------------------------------------- Cartesian Forces: Max 0.026939637 RMS 0.007046623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002155 at pt 67 Maximum DWI gradient std dev = 0.003943247 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 0.90605 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228756 1.914687 -0.534990 2 6 0 0.747068 1.089812 0.431374 3 6 0 -1.535430 1.056887 0.607157 4 6 0 -1.120755 2.148171 -0.123337 5 1 0 0.683963 2.194308 -1.471209 6 1 0 -2.175632 1.141395 1.481275 7 1 0 -1.653497 3.086016 -0.196011 8 35 0 -1.639245 -0.729036 -0.084463 9 35 0 1.927423 -0.312205 0.009796 10 1 0 0.586980 1.177173 1.505772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372197 0.000000 3 C 2.269950 2.289494 0.000000 4 C 1.430089 2.217339 1.377126 0.000000 5 H 1.077918 2.200844 3.246388 2.252974 0.000000 6 H 3.231778 3.105983 1.086777 2.168213 4.243003 7 H 2.242721 3.184518 2.185494 1.081041 2.808023 8 Br 3.268283 3.044468 1.917978 2.923810 3.983252 9 Br 2.853298 1.880590 3.771287 3.919510 3.165782 10 H 2.199309 1.089766 2.307943 2.552095 3.147441 6 7 8 9 10 6 H 0.000000 7 H 2.620585 0.000000 8 Br 2.497550 3.816710 0.000000 9 Br 4.594917 4.940977 3.592179 0.000000 10 H 2.762952 3.399924 3.334450 2.500596 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3929146 0.8683686 0.6666121 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6732506475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000518 -0.000124 -0.000103 Rot= 1.000000 -0.000052 0.000048 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118740536310 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0070 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.46D-02 Max=7.96D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.51D-03 Max=2.08D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=6.73D-04 Max=5.45D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.84D-04 Max=1.99D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=5.40D-05 Max=3.98D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=9.47D-06 Max=6.25D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.55D-06 Max=1.52D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=8.39D-07 Max=4.91D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.75D-07 Max=1.47D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=3.76D-08 Max=2.44D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=8.21D-09 Max=6.02D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002441396 -0.008435554 0.000102560 2 6 0.016279197 0.004638210 -0.006259555 3 6 -0.029355126 0.006575402 -0.006426734 4 6 -0.001735889 -0.001338204 0.011101338 5 1 -0.001279263 -0.001450771 -0.000921311 6 1 -0.004184437 0.000514540 -0.001862751 7 1 0.001792554 0.001135062 0.002432727 8 35 0.005362564 0.003475460 0.004516356 9 35 0.012290683 -0.003196773 -0.001876062 10 1 -0.001611679 -0.001917371 -0.000806568 ------------------------------------------------------------------- Cartesian Forces: Max 0.029355126 RMS 0.007629667 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 = 0.000001893 at pt 67 Maximum DWI gradient std dev = 0.003205412 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 1.08726 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230112 1.909520 -0.534947 2 6 0 0.756885 1.092571 0.427572 3 6 0 -1.553578 1.060890 0.603072 4 6 0 -1.121732 2.147399 -0.116456 5 1 0 0.674595 2.183881 -1.478029 6 1 0 -2.206788 1.145285 1.467405 7 1 0 -1.640450 3.094652 -0.178167 8 35 0 -1.638741 -0.728697 -0.084027 9 35 0 1.928621 -0.312526 0.009610 10 1 0 0.575897 1.163774 1.500473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367969 0.000000 3 C 2.279652 2.317336 0.000000 4 C 1.434993 2.222123 1.372849 0.000000 5 H 1.078074 2.197508 3.249131 2.254330 0.000000 6 H 3.245297 3.141241 1.086682 2.165686 4.249310 7 H 2.242952 3.181582 2.180383 1.081742 2.806881 8 Br 3.264372 3.052503 1.918848 2.922375 3.972138 9 Br 2.849379 1.876687 3.790010 3.920685 3.165075 10 H 2.195140 1.090387 2.313132 2.542424 3.149894 6 7 8 9 10 6 H 0.000000 7 H 2.613174 0.000000 8 Br 2.498285 3.824507 0.000000 9 Br 4.620821 4.937852 3.592776 0.000000 10 H 2.782944 3.385014 3.316129 2.496396 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3962201 0.8668825 0.6656928 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6218561632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000516 -0.000109 -0.000110 Rot= 1.000000 -0.000048 0.000049 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.116333335314 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0069 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.46D-02 Max=7.87D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.49D-03 Max=1.97D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=6.51D-04 Max=5.27D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.81D-04 Max=1.99D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=5.22D-05 Max=3.68D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=9.17D-06 Max=5.83D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.48D-06 Max=1.46D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=7.97D-07 Max=4.66D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.58D-07 Max=1.36D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=3.52D-08 Max=2.19D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=5.64D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001938295 -0.008619486 -0.000055408 2 6 0.016251960 0.004448792 -0.006108261 3 6 -0.030926505 0.006685566 -0.007102806 4 6 -0.001480103 -0.001111134 0.011716960 5 1 -0.001358581 -0.001463695 -0.000925972 6 1 -0.004457599 0.000568414 -0.002074042 7 1 0.001908115 0.001156156 0.002548018 8 35 0.005629678 0.003966392 0.005027591 9 35 0.013915964 -0.003818565 -0.002186453 10 1 -0.001421224 -0.001812439 -0.000839626 ------------------------------------------------------------------- Cartesian Forces: Max 0.030926505 RMS 0.008008601 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 = 0.000001585 at pt 45 Maximum DWI gradient std dev = 0.002754213 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 1.26846 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231098 1.904448 -0.534990 2 6 0 0.766274 1.095102 0.424024 3 6 0 -1.571942 1.064801 0.598722 4 6 0 -1.122521 2.146796 -0.109476 5 1 0 0.665014 2.173762 -1.484591 6 1 0 -2.238660 1.149407 1.452558 7 1 0 -1.627108 3.103074 -0.160213 8 35 0 -1.638234 -0.728324 -0.083559 9 35 0 1.929925 -0.312892 0.009402 10 1 0 0.566657 1.151712 1.495087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364244 0.000000 3 C 2.289381 2.344929 0.000000 4 C 1.439472 2.226708 1.369028 0.000000 5 H 1.078218 2.194669 3.251762 2.255426 0.000000 6 H 3.258856 3.176548 1.086603 2.163447 4.255287 7 H 2.242786 3.178295 2.175679 1.082427 2.805605 8 Br 3.260319 3.060094 1.919688 2.921121 3.961052 9 Br 2.845870 1.873084 3.808991 3.921942 3.164722 10 H 2.190988 1.090976 2.320480 2.533404 3.151625 6 7 8 9 10 6 H 0.000000 7 H 2.606116 0.000000 8 Br 2.499208 3.832180 0.000000 9 Br 4.647378 4.934580 3.593464 0.000000 10 H 2.805640 3.370524 3.299727 2.492153 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3994535 0.8653426 0.6647313 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5678745186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000513 -0.000092 -0.000116 Rot= 1.000000 -0.000043 0.000050 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113859104095 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0068 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.46D-02 Max=7.88D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.46D-03 Max=1.87D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=6.31D-04 Max=5.10D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.79D-04 Max=1.98D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=5.06D-05 Max=3.38D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=8.85D-06 Max=5.41D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.40D-06 Max=1.38D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=7.50D-07 Max=4.48D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.44D-07 Max=1.24D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=3.30D-08 Max=1.91D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=7.42D-09 Max=5.13D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001325124 -0.008607835 -0.000166917 2 6 0.015748497 0.004128831 -0.005802550 3 6 -0.031781202 0.006662494 -0.007713555 4 6 -0.001201997 -0.000854594 0.012092387 5 1 -0.001411064 -0.001445422 -0.000905327 6 1 -0.004625258 0.000610044 -0.002255365 7 1 0.001975101 0.001143264 0.002603407 8 35 0.005755335 0.004435076 0.005473482 9 35 0.015396722 -0.004432783 -0.002491071 10 1 -0.001181259 -0.001639075 -0.000834490 ------------------------------------------------------------------- Cartesian Forces: Max 0.031781202 RMS 0.008228258 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 = 0.000001287 at pt 45 Maximum DWI gradient std dev = 0.002410697 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 1.44966 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231700 1.899469 -0.535083 2 6 0 0.775190 1.097400 0.420725 3 6 0 -1.590479 1.068637 0.594069 4 6 0 -1.123143 2.146354 -0.102395 5 1 0 0.655213 2.163918 -1.490882 6 1 0 -2.271139 1.153744 1.436695 7 1 0 -1.613548 3.111244 -0.142185 8 35 0 -1.637724 -0.727913 -0.083059 9 35 0 1.931343 -0.313310 0.009169 10 1 0 0.559257 1.141095 1.489783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360980 0.000000 3 C 2.299044 2.372186 0.000000 4 C 1.443528 2.231060 1.365628 0.000000 5 H 1.078354 2.192281 3.254197 2.256270 0.000000 6 H 3.272342 3.211774 1.086536 2.161474 4.260833 7 H 2.242255 3.174666 2.171370 1.083094 2.804227 8 Br 3.256104 3.067201 1.920501 2.920031 3.949964 9 Br 2.842778 1.869804 3.828200 3.923300 3.164699 10 H 2.186895 1.091523 2.330004 2.525084 3.152736 6 7 8 9 10 6 H 0.000000 7 H 2.599441 0.000000 8 Br 2.500300 3.839688 0.000000 9 Br 4.674498 4.931200 3.594252 0.000000 10 H 2.830923 3.356470 3.285385 2.487997 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4026332 0.8637488 0.6637281 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5116901815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000511 -0.000075 -0.000121 Rot= 1.000000 -0.000039 0.000051 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111364863740 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0066 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.46D-02 Max=7.97D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.44D-03 Max=1.77D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=6.13D-04 Max=4.95D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.76D-04 Max=1.95D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.90D-05 Max=3.10D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=8.52D-06 Max=5.02D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.30D-06 Max=1.29D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=7.03D-07 Max=4.64D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.36D-07 Max=1.14D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=3.11D-08 Max=1.77D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=4.51D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661058 -0.008460137 -0.000214776 2 6 0.014908442 0.003730647 -0.005403043 3 6 -0.032044283 0.006553759 -0.008271094 4 6 -0.000948109 -0.000596294 0.012274144 5 1 -0.001442393 -0.001408666 -0.000866894 6 1 -0.004701037 0.000639466 -0.002407074 7 1 0.001998478 0.001104600 0.002611297 8 35 0.005760148 0.004883757 0.005859674 9 35 0.016728961 -0.005022729 -0.002786029 10 1 -0.000921265 -0.001424402 -0.000796205 ------------------------------------------------------------------- Cartesian Forces: Max 0.032044283 RMS 0.008327494 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 = 0.000001024 at pt 45 Maximum DWI gradient std dev = 0.002163923 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 1.63086 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231911 1.894576 -0.535188 2 6 0 0.783601 1.099463 0.417665 3 6 0 -1.609140 1.072410 0.589077 4 6 0 -1.123633 2.146061 -0.095215 5 1 0 0.645185 2.154304 -1.496893 6 1 0 -2.304094 1.158273 1.419798 7 1 0 -1.599866 3.119124 -0.124121 8 35 0 -1.637216 -0.727461 -0.082524 9 35 0 1.932882 -0.313780 0.008909 10 1 0 0.553648 1.131977 1.484708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358122 0.000000 3 C 2.308549 2.399025 0.000000 4 C 1.447177 2.235163 1.362607 0.000000 5 H 1.078486 2.190293 3.256340 2.256876 0.000000 6 H 3.285641 3.246781 1.086476 2.159740 4.265843 7 H 2.241406 3.170721 2.167435 1.083737 2.802791 8 Br 3.251710 3.073792 1.921294 2.919085 3.938828 9 Br 2.840102 1.866865 3.847602 3.924786 3.164971 10 H 2.182900 1.092023 2.341657 2.517498 3.153328 6 7 8 9 10 6 H 0.000000 7 H 2.593176 0.000000 8 Br 2.501538 3.846991 0.000000 9 Br 4.702076 4.927762 3.595148 0.000000 10 H 2.858600 3.342859 3.273165 2.484046 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4057820 0.8621015 0.6626840 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4537403360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000510 -0.000058 -0.000124 Rot= 1.000000 -0.000034 0.000052 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108885744354 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0065 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.46D-02 Max=8.06D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.42D-03 Max=1.68D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.98D-04 Max=4.81D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.73D-04 Max=1.91D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.75D-05 Max=3.07D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=8.19D-06 Max=4.65D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.20D-06 Max=1.20D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=6.58D-07 Max=4.68D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.28D-07 Max=1.04D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 17 RMS=2.96D-08 Max=1.81D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=6.59D-09 Max=3.80D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009735 -0.008223118 -0.000193357 2 6 0.013852432 0.003293159 -0.004952318 3 6 -0.031830912 0.006392086 -0.008779937 4 6 -0.000749434 -0.000353165 0.012298197 5 1 -0.001457518 -0.001363079 -0.000816693 6 1 -0.004698747 0.000657186 -0.002529598 7 1 0.001983910 0.001047489 0.002582510 8 35 0.005663148 0.005314219 0.006191165 9 35 0.017910216 -0.005572926 -0.003067485 10 1 -0.000663359 -0.001191852 -0.000732484 ------------------------------------------------------------------- Cartesian Forces: Max 0.031830912 RMS 0.008337757 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 = 0.000000805 at pt 45 Maximum DWI gradient std dev = 0.002006719 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 1.81206 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231730 1.889763 -0.535264 2 6 0 0.791484 1.101294 0.414840 3 6 0 -1.627872 1.076136 0.583714 4 6 0 -1.124030 2.145905 -0.087943 5 1 0 0.634923 2.144863 -1.502617 6 1 0 -2.337376 1.162967 1.401869 7 1 0 -1.586162 3.126683 -0.106057 8 35 0 -1.636712 -0.726963 -0.081952 9 35 0 1.934546 -0.314306 0.008620 10 1 0 0.549737 1.124357 1.479982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355620 0.000000 3 C 2.317805 2.425373 0.000000 4 C 1.450445 2.239017 1.359921 0.000000 5 H 1.078615 2.188650 3.258096 2.257259 0.000000 6 H 3.298640 3.281433 1.086423 2.158221 4.270213 7 H 2.240295 3.166502 2.163854 1.084351 2.801351 8 Br 3.247125 3.079849 1.922071 2.918262 3.927594 9 Br 2.837836 1.864277 3.867155 3.926430 3.165497 10 H 2.179034 1.092475 2.355335 2.510666 3.153503 6 7 8 9 10 6 H 0.000000 7 H 2.587343 0.000000 8 Br 2.502897 3.854053 0.000000 9 Br 4.729990 4.924321 3.596161 0.000000 10 H 2.888428 3.329698 3.263064 2.480394 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4089252 0.8604008 0.6616006 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3944730303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000509 -0.000043 -0.000127 Rot= 1.000000 -0.000029 0.000053 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106447379608 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0063 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.46D-02 Max=8.13D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.41D-03 Max=1.59D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.95D-04 Max=4.69D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.70D-04 Max=1.85D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.61D-05 Max=3.05D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=7.87D-06 Max=4.71D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.11D-06 Max=1.19D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=6.16D-07 Max=4.62D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.21D-07 Max=9.49D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 16 RMS=2.86D-08 Max=1.96D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=6.18D-09 Max=3.02D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000656938 -0.007931845 -0.000105371 2 6 0.012678520 0.002843330 -0.004478399 3 6 -0.031242916 0.006198117 -0.009239014 4 6 -0.000622575 -0.000134117 0.012191474 5 1 -0.001460396 -0.001315254 -0.000759245 6 1 -0.004631741 0.000664088 -0.002623523 7 1 0.001937345 0.000978130 0.002525944 8 35 0.005481283 0.005727629 0.006472035 9 35 0.018939943 -0.006070079 -0.003332094 10 1 -0.000422526 -0.000959999 -0.000651806 ------------------------------------------------------------------- Cartesian Forces: Max 0.031242916 RMS 0.008283346 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= -0.0001236186 Current lowest Hessian eigenvalue = 0.0000090622 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000629 at pt 45 Maximum DWI gradient std dev = 0.001927658 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 1.99326 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231161 1.885019 -0.535272 2 6 0 0.798833 1.102896 0.412243 3 6 0 -1.646620 1.079826 0.577954 4 6 0 -1.124380 2.145875 -0.080593 5 1 0 0.624415 2.135529 -1.508046 6 1 0 -2.370831 1.167794 1.382930 7 1 0 -1.572541 3.133893 -0.088028 8 35 0 -1.636216 -0.726415 -0.081342 9 35 0 1.936341 -0.314888 0.008300 10 1 0 0.547402 1.118184 1.475694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353422 0.000000 3 C 2.326729 2.451170 0.000000 4 C 1.453365 2.242641 1.357527 0.000000 5 H 1.078746 2.187295 3.259372 2.257435 0.000000 6 H 3.311234 3.315602 1.086373 2.156892 4.273845 7 H 2.238985 3.162061 2.160604 1.084934 2.799963 8 Br 3.242335 3.085364 1.922833 2.917538 3.916204 9 Br 2.835965 1.862044 3.886817 3.928265 3.166227 10 H 2.175323 1.092877 2.370895 2.504602 3.153351 6 7 8 9 10 6 H 0.000000 7 H 2.581962 0.000000 8 Br 2.504352 3.860839 0.000000 9 Br 4.758118 4.920937 3.597298 0.000000 10 H 2.920129 3.316997 3.255011 2.477114 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4120905 0.8586471 0.6604793 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3343172791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000509 -0.000030 -0.000129 Rot= 1.000000 -0.000025 0.000054 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104068103018 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0062 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.45D-02 Max=8.18D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.39D-03 Max=1.53D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.92D-04 Max=4.57D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.68D-04 Max=1.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.48D-05 Max=3.00D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=7.56D-06 Max=4.82D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.01D-06 Max=1.19D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.77D-07 Max=4.48D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.15D-07 Max=8.69D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 16 RMS=2.74D-08 Max=2.01D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=5.76D-09 Max=2.92D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001261281 -0.007611905 0.000041290 2 6 0.011462046 0.002398682 -0.003998866 3 6 -0.030367795 0.005983933 -0.009643955 4 6 -0.000572573 0.000057024 0.011974311 5 1 -0.001453941 -0.001269130 -0.000697742 6 1 -0.004512514 0.000661336 -0.002689695 7 1 0.001864695 0.000901539 0.002448595 8 35 0.005229303 0.006124466 0.006705448 9 35 0.019819743 -0.006503628 -0.003577307 10 1 -0.000207682 -0.000742317 -0.000562080 ------------------------------------------------------------------- Cartesian Forces: Max 0.030367795 RMS 0.008182429 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 = 0.000000490 at pt 45 Maximum DWI gradient std dev = 0.001910156 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 2.17447 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230208 1.880333 -0.535175 2 6 0 0.805647 1.104272 0.409871 3 6 0 -1.665335 1.083488 0.571780 4 6 0 -1.124730 2.145958 -0.073182 5 1 0 0.613652 2.126236 -1.513174 6 1 0 -2.404306 1.172721 1.363018 7 1 0 -1.559107 3.140734 -0.070073 8 35 0 -1.635731 -0.725813 -0.080694 9 35 0 1.938268 -0.315526 0.007947 10 1 0 0.546505 1.113365 1.471905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351485 0.000000 3 C 2.335250 2.476368 0.000000 4 C 1.455971 2.246065 1.355387 0.000000 5 H 1.078879 2.186178 3.260082 2.257418 0.000000 6 H 3.323329 3.349175 1.086323 2.155731 4.276651 7 H 2.237538 3.157465 2.157666 1.085482 2.798683 8 Br 3.237326 3.090339 1.923582 2.916891 3.904601 9 Br 2.834475 1.860161 3.906546 3.930324 3.167116 10 H 2.171785 1.093231 2.388169 2.499313 3.152953 6 7 8 9 10 6 H 0.000000 7 H 2.577051 0.000000 8 Br 2.505881 3.867321 0.000000 9 Br 4.786339 4.917668 3.598564 0.000000 10 H 2.953416 3.304773 3.248891 2.474248 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4153073 0.8568400 0.6593220 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2736652040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000509 -0.000019 -0.000130 Rot= 1.000000 -0.000020 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.101760767930 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0060 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.45D-02 Max=8.21D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.38D-03 Max=1.54D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.90D-04 Max=4.47D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.65D-04 Max=1.74D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.36D-05 Max=2.92D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=7.27D-06 Max=4.89D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.93D-06 Max=1.17D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.43D-07 Max=4.31D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.10D-07 Max=7.96D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 13 RMS=2.63D-08 Max=2.00D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=5.35D-09 Max=2.89D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001811475 -0.007281528 0.000236113 2 6 0.010257588 0.001969861 -0.003524414 3 6 -0.029279177 0.005756252 -0.009989078 4 6 -0.000596106 0.000219142 0.011662778 5 1 -0.001440125 -0.001226573 -0.000634307 6 1 -0.004352486 0.000650257 -0.002729316 7 1 0.001771584 0.000821602 0.002355750 8 35 0.004919866 0.006504490 0.006893835 9 35 0.020553376 -0.006865954 -0.003801495 10 1 -0.000023045 -0.000547550 -0.000469866 ------------------------------------------------------------------- Cartesian Forces: Max 0.029279177 RMS 0.008048274 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 = 0.000000382 at pt 33 Maximum DWI gradient std dev = 0.001936025 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 2.35567 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228881 1.875694 -0.534936 2 6 0 0.811940 1.105424 0.407723 3 6 0 -1.683968 1.087128 0.565179 4 6 0 -1.125126 2.146145 -0.065734 5 1 0 0.602627 2.116920 -1.517993 6 1 0 -2.437656 1.177714 1.342185 7 1 0 -1.545957 3.147194 -0.052229 8 35 0 -1.635262 -0.725152 -0.080004 9 35 0 1.940331 -0.316220 0.007561 10 1 0 0.546897 1.109776 1.468647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349770 0.000000 3 C 2.343305 2.500936 0.000000 4 C 1.458296 2.249330 1.353467 0.000000 5 H 1.079017 2.185250 3.260153 2.257220 0.000000 6 H 3.334843 3.382058 1.086274 2.154723 4.278557 7 H 2.236016 3.152785 2.155021 1.085993 2.797560 8 Br 3.232088 3.094783 1.924316 2.916297 3.892728 9 Br 2.833346 1.858620 3.926304 3.932638 3.168113 10 H 2.168434 1.093538 2.406975 2.494804 3.152374 6 7 8 9 10 6 H 0.000000 7 H 2.572620 0.000000 8 Br 2.507461 3.873476 0.000000 9 Br 4.814544 4.914572 3.599966 0.000000 10 H 2.988004 3.293049 3.244549 2.471819 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186063 0.8549791 0.6581304 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2128641216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000511 -0.000011 -0.000131 Rot= 1.000000 -0.000016 0.000057 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.995341674631E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0059 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.45D-02 Max=8.23D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.37D-03 Max=1.55D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.88D-04 Max=4.38D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.62D-04 Max=1.67D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.24D-05 Max=2.83D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.99D-06 Max=4.94D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.85D-06 Max=1.15D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.19D-07 Max=4.10D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.05D-07 Max=7.30D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 13 RMS=2.53D-08 Max=1.95D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=4.94D-09 Max=2.83D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002301591 -0.006953401 0.000467666 2 6 0.009102124 0.001562768 -0.003061423 3 6 -0.028038019 0.005518745 -0.010268756 4 6 -0.000684456 0.000352324 0.011270376 5 1 -0.001420140 -0.001187983 -0.000570294 6 1 -0.004161874 0.000632249 -0.002743962 7 1 0.001663176 0.000741214 0.002251307 8 35 0.004563746 0.006866790 0.007039100 9 35 0.021146536 -0.007152270 -0.004003933 10 1 0.000130497 -0.000380436 -0.000380082 ------------------------------------------------------------------- Cartesian Forces: Max 0.028038019 RMS 0.007890423 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 = 0.000000299 at pt 33 Maximum DWI gradient std dev = 0.001989212 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 2.53687 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227187 1.871087 -0.534522 2 6 0 0.817728 1.106354 0.405800 3 6 0 -1.702478 1.090748 0.558146 4 6 0 -1.125615 2.146423 -0.058276 5 1 0 0.591338 2.107524 -1.522492 6 1 0 -2.470750 1.182743 1.320494 7 1 0 -1.533183 3.153264 -0.034539 8 35 0 -1.634812 -0.724429 -0.079275 9 35 0 1.942531 -0.316967 0.007140 10 1 0 0.548431 1.107272 1.465932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348243 0.000000 3 C 2.350842 2.524855 0.000000 4 C 1.460374 2.252485 1.351739 0.000000 5 H 1.079163 2.184469 3.259522 2.256849 0.000000 6 H 3.345708 3.414174 1.086222 2.153852 4.279506 7 H 2.234471 3.148097 2.152651 1.086463 2.796634 8 Br 3.226607 3.098712 1.925032 2.915736 3.880538 9 Br 2.832558 1.857406 3.946057 3.935237 3.169173 10 H 2.165278 1.093802 2.427126 2.491079 3.151670 6 7 8 9 10 6 H 0.000000 7 H 2.568676 0.000000 8 Br 2.509073 3.879282 0.000000 9 Br 4.842632 4.911703 3.601510 0.000000 10 H 3.023624 3.281861 3.241811 2.469828 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4220195 0.8530632 0.6569062 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1522154908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000513 -0.000005 -0.000132 Rot= 1.000000 -0.000012 0.000058 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.973940939979E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0058 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.45D-02 Max=8.25D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.36D-03 Max=1.56D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.87D-04 Max=4.29D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.60D-04 Max=1.61D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.13D-05 Max=2.74D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.85D-06 Max=4.97D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.78D-06 Max=1.13D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.02D-07 Max=3.88D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=1.01D-07 Max=6.71D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 13 RMS=2.43D-08 Max=1.89D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=4.55D-09 Max=2.72D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002729048 -0.006636030 0.000724667 2 6 0.008018542 0.001180174 -0.002613680 3 6 -0.026694191 0.005273580 -0.010478320 4 6 -0.000825876 0.000457045 0.010809195 5 1 -0.001394609 -0.001152853 -0.000506538 6 1 -0.003949650 0.000608703 -0.002735565 7 1 0.001544068 0.000662451 0.002138082 8 35 0.004170080 0.007209852 0.007142863 9 35 0.021606483 -0.007360343 -0.004184672 10 1 0.000254202 -0.000242581 -0.000296033 ------------------------------------------------------------------- Cartesian Forces: Max 0.026694191 RMS 0.007715686 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 = 0.000000238 at pt 28 Maximum DWI gradient std dev = 0.002057832 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 2.71808 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225137 1.866498 -0.533904 2 6 0 0.823034 1.107063 0.404105 3 6 0 -1.720830 1.094348 0.550682 4 6 0 -1.126236 2.146782 -0.050840 5 1 0 0.579787 2.098000 -1.526657 6 1 0 -2.503472 1.187778 1.298012 7 1 0 -1.520868 3.158938 -0.017050 8 35 0 -1.634386 -0.723637 -0.078504 9 35 0 1.944871 -0.317765 0.006681 10 1 0 0.550962 1.105697 1.463757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346879 0.000000 3 C 2.357823 2.548115 0.000000 4 C 1.462231 2.255581 1.350180 0.000000 5 H 1.079319 2.183797 3.258142 2.256310 0.000000 6 H 3.355873 3.445464 1.086168 2.153106 4.279456 7 H 2.232951 3.143475 2.150543 1.086893 2.795935 8 Br 3.220872 3.102142 1.925726 2.915182 3.867990 9 Br 2.832089 1.856502 3.965775 3.938147 3.170253 10 H 2.162320 1.094023 2.448444 2.488143 3.150885 6 7 8 9 10 6 H 0.000000 7 H 2.565223 0.000000 8 Br 2.510700 3.884721 0.000000 9 Br 4.870519 4.909112 3.603203 0.000000 10 H 3.060029 3.271248 3.240491 2.468258 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4255803 0.8510909 0.6556511 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0919775802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000516 -0.000002 -0.000132 Rot= 1.000000 -0.000009 0.000059 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953441076740E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0057 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.45D-02 Max=8.25D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.35D-03 Max=1.57D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.85D-04 Max=4.20D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.58D-04 Max=1.54D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.02D-05 Max=2.63D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.75D-06 Max=4.98D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.71D-06 Max=1.10D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.86D-07 Max=3.67D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=9.80D-08 Max=6.17D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 12 RMS=2.35D-08 Max=1.81D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=4.16D-09 Max=2.56D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003093292 -0.006334760 0.000996616 2 6 0.007019057 0.000822891 -0.002183425 3 6 -0.025288097 0.005022297 -0.010614547 4 6 -0.001007352 0.000533894 0.010290505 5 1 -0.001363779 -0.001120210 -0.000443585 6 1 -0.003723548 0.000580942 -0.002706355 7 1 0.001418252 0.000586732 0.002018125 8 35 0.003746600 0.007531641 0.007206667 9 35 0.021941598 -0.007490099 -0.004344356 10 1 0.000350560 -0.000133328 -0.000219644 ------------------------------------------------------------------- Cartesian Forces: Max 0.025288097 RMS 0.007528922 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 = 0.000000193 at pt 28 Maximum DWI gradient std dev = 0.002134023 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 2.89928 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222743 1.861911 -0.533053 2 6 0 0.827883 1.107548 0.402645 3 6 0 -1.738992 1.097928 0.542795 4 6 0 -1.127030 2.147207 -0.043457 5 1 0 0.567987 2.088310 -1.530470 6 1 0 -2.535722 1.192792 1.274816 7 1 0 -1.509087 3.164216 0.000184 8 35 0 -1.633989 -0.722774 -0.077692 9 35 0 1.947353 -0.318611 0.006185 10 1 0 0.554357 1.104894 1.462107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345655 0.000000 3 C 2.364217 2.570716 0.000000 4 C 1.463894 2.258668 1.348768 0.000000 5 H 1.079486 2.183202 3.255984 2.255606 0.000000 6 H 3.365299 3.475887 1.086109 2.152479 4.278386 7 H 2.231496 3.138994 2.148681 1.087280 2.795480 8 Br 3.214872 3.105096 1.926391 2.914614 3.855056 9 Br 2.831913 1.855889 3.985432 3.941390 3.171313 10 H 2.159562 1.094205 2.470755 2.486001 3.150050 6 7 8 9 10 6 H 0.000000 7 H 2.562261 0.000000 8 Br 2.512328 3.889776 0.000000 9 Br 4.898135 4.906841 3.605051 0.000000 10 H 3.096997 3.261262 3.240403 2.467086 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4293232 0.8490601 0.6543666 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0323704629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000520 -0.000003 -0.000132 Rot= 1.000000 -0.000005 0.000061 -0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.933860858875E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0055 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.45D-02 Max=8.25D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.35D-03 Max=1.58D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.84D-04 Max=4.12D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.55D-04 Max=1.48D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.92D-05 Max=2.53D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.66D-06 Max=4.99D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.65D-06 Max=1.07D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.71D-07 Max=3.45D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=9.53D-08 Max=5.69D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 12 RMS=2.28D-08 Max=1.74D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=4.00D-09 Max=2.34D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003394951 -0.006052555 0.001274073 2 6 0.006108215 0.000490573 -0.001771961 3 6 -0.023852206 0.004766255 -0.010675916 4 6 -0.001215817 0.000583522 0.009725068 5 1 -0.001327697 -0.001088944 -0.000381840 6 1 -0.003490105 0.000550185 -0.002658771 7 1 0.001289110 0.000515041 0.001892975 8 35 0.003299858 0.007829687 0.007232146 9 35 0.022160957 -0.007543216 -0.004484005 10 1 0.000422635 -0.000050548 -0.000151769 ------------------------------------------------------------------- Cartesian Forces: Max 0.023852206 RMS 0.007333626 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 = 0.000000157 at pt 28 Maximum DWI gradient std dev = 0.002212562 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 3.08049 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220018 1.857308 -0.531946 2 6 0 0.832300 1.107809 0.401425 3 6 0 -1.756938 1.101481 0.534498 4 6 0 -1.128029 2.147685 -0.036162 5 1 0 0.555957 2.078425 -1.533911 6 1 0 -2.567419 1.197762 1.250980 7 1 0 -1.497907 3.169098 0.017099 8 35 0 -1.633627 -0.721834 -0.076839 9 35 0 1.949976 -0.319501 0.005648 10 1 0 0.558489 1.104705 1.460961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344552 0.000000 3 C 2.370007 2.592663 0.000000 4 C 1.465384 2.261795 1.347488 0.000000 5 H 1.079667 2.182656 3.253033 2.254741 0.000000 6 H 3.373964 3.505414 1.086046 2.151961 4.276291 7 H 2.230136 3.134722 2.147053 1.087626 2.795274 8 Br 3.208597 3.107591 1.927023 2.914005 3.841717 9 Br 2.832007 1.855547 4.005008 3.944981 3.172315 10 H 2.157001 1.094349 2.493902 2.484659 3.149190 6 7 8 9 10 6 H 0.000000 7 H 2.559782 0.000000 8 Br 2.513945 3.894431 0.000000 9 Br 4.925424 4.904931 3.607061 0.000000 10 H 3.134334 3.251956 3.241365 2.466280 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4332836 0.8469684 0.6530542 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9735806529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000524 -0.000005 -0.000131 Rot= 1.000000 -0.000002 0.000062 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915206160287E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.45D-02 Max=8.24D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.34D-03 Max=1.60D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.82D-04 Max=4.04D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.53D-04 Max=1.41D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.83D-05 Max=2.50D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.58D-06 Max=4.98D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.61D-06 Max=1.03D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.57D-07 Max=3.25D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 26 RMS=9.31D-08 Max=5.52D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 12 RMS=2.22D-08 Max=1.67D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.90D-09 Max=2.13D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003635387 -0.005790607 0.001548792 2 6 0.005285387 0.000182240 -0.001379997 3 6 -0.022412412 0.004506867 -0.010662700 4 6 -0.001438970 0.000606842 0.009123244 5 1 -0.001286350 -0.001058019 -0.000321671 6 1 -0.003254723 0.000517523 -0.002595359 7 1 0.001159481 0.000447969 0.001763869 8 35 0.002835411 0.008101170 0.007221149 9 35 0.022273937 -0.007522712 -0.004604824 10 1 0.000473625 0.000008727 -0.000092505 ------------------------------------------------------------------- Cartesian Forces: Max 0.022412412 RMS 0.007132353 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 = 0.000000128 at pt 27 Maximum DWI gradient std dev = 0.002290846 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 3.26170 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216978 1.852672 -0.530562 2 6 0 0.836310 1.107839 0.400454 3 6 0 -1.774648 1.105005 0.525813 4 6 0 -1.129262 2.148201 -0.028993 5 1 0 0.543729 2.068330 -1.536957 6 1 0 -2.598498 1.202668 1.226584 7 1 0 -1.487385 3.173586 0.033625 8 35 0 -1.633304 -0.720814 -0.075945 9 35 0 1.952744 -0.320430 0.005069 10 1 0 0.563242 1.104983 1.460295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343555 0.000000 3 C 2.375186 2.613967 0.000000 4 C 1.466721 2.265005 1.346325 0.000000 5 H 1.079863 2.182134 3.249290 2.253715 0.000000 6 H 3.381859 3.534032 1.085977 2.151548 4.273185 7 H 2.228895 3.130724 2.145646 1.087929 2.795307 8 Br 3.202039 3.109649 1.927616 2.913333 3.827969 9 Br 2.832342 1.855454 4.024487 3.948932 3.173223 10 H 2.154635 1.094457 2.517735 2.484120 3.148323 6 7 8 9 10 6 H 0.000000 7 H 2.557780 0.000000 8 Br 2.515544 3.898673 0.000000 9 Br 4.952346 4.903413 3.609240 0.000000 10 H 3.171870 3.243390 3.243205 2.465806 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4374980 0.8448130 0.6517152 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9157660976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000528 -0.000011 -0.000131 Rot= 1.000000 0.000001 0.000063 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.897472794880E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=8.23D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.33D-03 Max=1.61D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.81D-04 Max=3.96D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.51D-04 Max=1.35D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.74D-05 Max=2.49D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.51D-06 Max=4.97D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.58D-06 Max=9.97D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.44D-07 Max=3.06D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 26 RMS=9.12D-08 Max=5.38D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 11 RMS=2.16D-08 Max=1.61D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.82D-09 Max=2.14D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003816492 -0.005548801 0.001813744 2 6 0.004546674 -0.000103362 -0.001007890 3 6 -0.020989130 0.004245634 -0.010576943 4 6 -0.001665736 0.000605129 0.008494957 5 1 -0.001239767 -0.001026605 -0.000263444 6 1 -0.003021748 0.000483901 -0.002518693 7 1 0.001031704 0.000385891 0.001631922 8 35 0.002357961 0.008343016 0.007175826 9 35 0.022289935 -0.007432617 -0.004708028 10 1 0.000506600 0.000047813 -0.000041451 ------------------------------------------------------------------- Cartesian Forces: Max 0.022289935 RMS 0.006927011 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 = 0.000000105 at pt 27 Maximum DWI gradient std dev = 0.002367267 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 3.44290 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213641 1.847987 -0.528881 2 6 0 0.839935 1.107634 0.399744 3 6 0 -1.792104 1.108492 0.516762 4 6 0 -1.130752 2.148736 -0.021986 5 1 0 0.531341 2.058016 -1.539584 6 1 0 -2.628907 1.207495 1.201704 7 1 0 -1.477574 3.177685 0.049684 8 35 0 -1.633027 -0.719708 -0.075010 9 35 0 1.955658 -0.321394 0.004447 10 1 0 0.568511 1.105587 1.460084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342651 0.000000 3 C 2.379756 2.634639 0.000000 4 C 1.467919 2.268338 1.345267 0.000000 5 H 1.080076 2.181616 3.244773 2.252529 0.000000 6 H 3.388987 3.561738 1.085903 2.151236 4.269099 7 H 2.227789 3.127060 2.144447 1.088191 2.795563 8 Br 3.195190 3.111288 1.928164 2.912570 3.813819 9 Br 2.832892 1.855591 4.043855 3.953248 3.174004 10 H 2.152458 1.094530 2.542119 2.484388 3.147461 6 7 8 9 10 6 H 0.000000 7 H 2.556241 0.000000 8 Br 2.517119 3.902485 0.000000 9 Br 4.978872 4.902314 3.611597 0.000000 10 H 3.209459 3.235627 3.245765 2.465630 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420030 0.8425908 0.6503508 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8590604423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000533 -0.000018 -0.000130 Rot= 1.000000 0.000003 0.000065 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880648615199E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=8.22D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.32D-03 Max=1.62D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.79D-04 Max=3.88D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.50D-04 Max=1.29D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.66D-05 Max=2.47D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.44D-06 Max=4.95D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.55D-06 Max=9.61D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.32D-07 Max=2.88D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 25 RMS=8.95D-08 Max=5.24D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 11 RMS=2.11D-08 Max=1.55D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.76D-09 Max=2.13D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003940628 -0.005326119 0.002063141 2 6 0.003886336 -0.000367553 -0.000655791 3 6 -0.019598227 0.003984168 -0.010422385 4 6 -0.001886532 0.000580157 0.007849668 5 1 -0.001188075 -0.000994102 -0.000207587 6 1 -0.002794563 0.000450124 -0.002431274 7 1 0.000907709 0.000329011 0.001498220 8 35 0.001871483 0.008551963 0.007098649 9 35 0.022218140 -0.007277686 -0.004794713 10 1 0.000524358 0.000070038 0.000002071 ------------------------------------------------------------------- Cartesian Forces: Max 0.022218140 RMS 0.006719068 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 = 0.000000085 at pt 27 Maximum DWI gradient std dev = 0.002440650 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 3.62411 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210028 1.843236 -0.526889 2 6 0 0.843196 1.107186 0.399305 3 6 0 -1.809293 1.111934 0.507377 4 6 0 -1.132519 2.149271 -0.015178 5 1 0 0.518845 2.047484 -1.541768 6 1 0 -2.658610 1.212230 1.176414 7 1 0 -1.468514 3.181401 0.065191 8 35 0 -1.632802 -0.718515 -0.074037 9 35 0 1.958720 -0.322385 0.003779 10 1 0 0.574195 1.106390 1.460306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341830 0.000000 3 C 2.383729 2.654695 0.000000 4 C 1.468992 2.271825 1.344305 0.000000 5 H 1.080308 2.181085 3.239518 2.251186 0.000000 6 H 3.395364 3.588535 1.085822 2.151022 4.264081 7 H 2.226825 3.123781 2.143444 1.088413 2.796012 8 Br 3.188050 3.112524 1.928661 2.911691 3.799286 9 Br 2.833628 1.855938 4.063103 3.957929 3.174624 10 H 2.150466 1.094571 2.566928 2.485463 3.146612 6 7 8 9 10 6 H 0.000000 7 H 2.555148 0.000000 8 Br 2.518667 3.905857 0.000000 9 Br 5.004983 4.901655 3.614140 0.000000 10 H 3.246971 3.228727 3.248895 2.465721 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4468353 0.8402985 0.6489621 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8035764233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000538 -0.000028 -0.000129 Rot= 1.000000 0.000006 0.000067 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.864715107565E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=8.21D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.32D-03 Max=1.63D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.77D-04 Max=3.81D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.48D-04 Max=1.24D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.58D-05 Max=2.46D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.38D-06 Max=4.93D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.51D-06 Max=9.25D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.21D-07 Max=2.71D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 26 RMS=8.80D-08 Max=5.14D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 11 RMS=2.06D-08 Max=1.50D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.71D-09 Max=2.11D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004010636 -0.005120919 0.002292322 2 6 0.003297783 -0.000611598 -0.000323768 3 6 -0.018251748 0.003724157 -0.010204298 4 6 -0.002093331 0.000534262 0.007196288 5 1 -0.001131549 -0.000960166 -0.000154500 6 1 -0.002575692 0.000416853 -0.002335462 7 1 0.000789066 0.000277414 0.001363899 8 35 0.001379318 0.008724660 0.006992413 9 35 0.022067409 -0.007063184 -0.004865762 10 1 0.000529381 0.000078521 0.000038868 ------------------------------------------------------------------- Cartesian Forces: Max 0.022067409 RMS 0.006509691 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 = 0.000000069 at pt 26 Maximum DWI gradient std dev = 0.002510421 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 3.80532 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206163 1.838401 -0.524574 2 6 0 0.846112 1.106486 0.399151 3 6 0 -1.826204 1.115325 0.497689 4 6 0 -1.134575 2.149788 -0.008608 5 1 0 0.506299 2.036743 -1.543488 6 1 0 -2.687581 1.216862 1.150789 7 1 0 -1.460240 3.184741 0.080056 8 35 0 -1.632637 -0.717230 -0.073024 9 35 0 1.961930 -0.323398 0.003064 10 1 0 0.580200 1.107271 1.460938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341083 0.000000 3 C 2.387127 2.674146 0.000000 4 C 1.469953 2.275493 1.343429 0.000000 5 H 1.080558 2.180526 3.233571 2.249689 0.000000 6 H 3.401015 3.614433 1.085734 2.150902 4.258192 7 H 2.226007 3.120933 2.142622 1.088598 2.796617 8 Br 3.180618 3.113372 1.929104 2.910672 3.784399 9 Br 2.834519 1.856476 4.082223 3.962970 3.175051 10 H 2.148654 1.094579 2.592044 2.487340 3.145783 6 7 8 9 10 6 H 0.000000 7 H 2.554483 0.000000 8 Br 2.520186 3.908776 0.000000 9 Br 5.030669 4.901451 3.616878 0.000000 10 H 3.284294 3.222749 3.252459 2.466048 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4520307 0.8379327 0.6475501 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7494089869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000543 -0.000040 -0.000128 Rot= 1.000000 0.000009 0.000069 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849648642986E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=8.19D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.31D-03 Max=1.64D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.75D-04 Max=3.73D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.46D-04 Max=1.18D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.51D-05 Max=2.45D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.31D-06 Max=4.90D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.48D-06 Max=8.90D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.10D-07 Max=2.56D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 26 RMS=8.67D-08 Max=5.14D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 12 RMS=2.01D-08 Max=1.45D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.65D-09 Max=2.10D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004029860 -0.004931166 0.002497737 2 6 0.002774228 -0.000836657 -0.000011909 3 6 -0.016958502 0.003467346 -0.009929279 4 6 -0.002279658 0.000470326 0.006543123 5 1 -0.001070620 -0.000924656 -0.000104594 6 1 -0.002366911 0.000384619 -0.002233429 7 1 0.000677048 0.000231094 0.001230171 8 35 0.000884253 0.008857756 0.006860199 9 35 0.021846195 -0.006794720 -0.004921793 10 1 0.000523827 0.000076058 0.000069774 ------------------------------------------------------------------- Cartesian Forces: Max 0.021846195 RMS 0.006299839 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 = 0.000000056 at pt 26 Maximum DWI gradient std dev = 0.002576083 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 3.98652 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202074 1.833469 -0.521928 2 6 0 0.848698 1.105524 0.399294 3 6 0 -1.842827 1.118657 0.487737 4 6 0 -1.136927 2.150266 -0.002311 5 1 0 0.493773 2.025806 -1.544721 6 1 0 -2.715801 1.221386 1.124899 7 1 0 -1.452775 3.187714 0.094187 8 35 0 -1.632538 -0.715852 -0.071974 9 35 0 1.965291 -0.324426 0.002298 10 1 0 0.586436 1.108121 1.461963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340401 0.000000 3 C 2.389978 2.693009 0.000000 4 C 1.470811 2.279359 1.342631 0.000000 5 H 1.080828 2.179928 3.226996 2.248044 0.000000 6 H 3.405976 3.639447 1.085639 2.150875 4.251509 7 H 2.225331 3.118555 2.141966 1.088747 2.797338 8 Br 3.172900 3.113846 1.929487 2.909487 3.769200 9 Br 2.835535 1.857187 4.101207 3.968360 3.175252 10 H 2.147018 1.094556 2.617354 2.490009 3.144977 6 7 8 9 10 6 H 0.000000 7 H 2.554222 0.000000 8 Br 2.521677 3.911234 0.000000 9 Br 5.055926 4.901709 3.619821 0.000000 10 H 3.321327 3.217748 3.256331 2.466588 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4576236 0.8354901 0.6461154 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6966378283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000547 -0.000053 -0.000127 Rot= 1.000000 0.000011 0.000071 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.835421493838E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=8.17D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.30D-03 Max=1.65D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.72D-04 Max=3.65D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.45D-04 Max=1.13D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.45D-05 Max=2.43D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.26D-06 Max=4.87D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.45D-06 Max=8.56D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.00D-07 Max=2.41D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 26 RMS=8.54D-08 Max=5.09D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 10 RMS=1.97D-08 Max=1.40D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.60D-09 Max=2.08D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004002158 -0.004754593 0.002676837 2 6 0.002309095 -0.001043754 0.000279616 3 6 -0.015724557 0.003215487 -0.009604974 4 6 -0.002440511 0.000391720 0.005897826 5 1 -0.001005858 -0.000887595 -0.000058237 6 1 -0.002169363 0.000353826 -0.002127122 7 1 0.000572671 0.000189963 0.001098313 8 35 0.000388591 0.008948014 0.006705307 9 35 0.021562529 -0.006478141 -0.004963146 10 1 0.000509561 0.000065075 0.000095581 ------------------------------------------------------------------- Cartesian Forces: Max 0.021562529 RMS 0.006090326 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 = 0.000000045 at pt 17 Maximum DWI gradient std dev = 0.002637209 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 4.16773 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197790 1.828425 -0.518944 2 6 0 0.850966 1.104289 0.399749 3 6 0 -1.859154 1.121920 0.477559 4 6 0 -1.139578 2.150684 0.003676 5 1 0 0.481342 2.014693 -1.545452 6 1 0 -2.743260 1.225798 1.098814 7 1 0 -1.446134 3.190332 0.107493 8 35 0 -1.632515 -0.714380 -0.070888 9 35 0 1.968803 -0.325460 0.001481 10 1 0 0.592817 1.108839 1.463364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339779 0.000000 3 C 2.392318 2.711295 0.000000 4 C 1.471576 2.283437 1.341905 0.000000 5 H 1.081118 2.179281 3.219866 2.246257 0.000000 6 H 3.410289 3.663593 1.085537 2.150938 4.244120 7 H 2.224792 3.116674 2.141463 1.088863 2.798127 8 Br 3.164905 3.113958 1.929808 2.908116 3.753741 9 Br 2.836644 1.858053 4.120051 3.974082 3.175195 10 H 2.145553 1.094504 2.642754 2.493457 3.144197 6 7 8 9 10 6 H 0.000000 7 H 2.554339 0.000000 8 Br 2.523143 3.913226 0.000000 9 Br 5.080756 4.902431 3.622980 0.000000 10 H 3.357974 3.213771 3.260393 2.467317 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4636459 0.8329676 0.6446588 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6453293790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000551 -0.000068 -0.000126 Rot= 1.000000 0.000014 0.000073 -0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.822002693035E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=8.15D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.29D-03 Max=1.66D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.70D-04 Max=3.58D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.43D-04 Max=1.09D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.38D-05 Max=2.42D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.20D-06 Max=4.83D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.42D-06 Max=8.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=3.91D-07 Max=2.28D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 26 RMS=8.42D-08 Max=5.02D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 10 RMS=1.94D-08 Max=1.36D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.56D-09 Max=2.06D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003931878 -0.004588821 0.002827992 2 6 0.001896256 -0.001233794 0.000550494 3 6 -0.014553660 0.002970315 -0.009239766 4 6 -0.002572223 0.000302174 0.005267340 5 1 -0.000937961 -0.000849114 -0.000015743 6 1 -0.001983682 0.000324769 -0.002018254 7 1 0.000476712 0.000153856 0.000969642 8 35 -0.000105782 0.008992430 0.006531173 9 35 0.021224023 -0.006119440 -0.004989887 10 1 0.000488194 0.000047626 0.000117009 ------------------------------------------------------------------- Cartesian Forces: Max 0.021224023 RMS 0.005881866 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 = 0.000000036 at pt 25 Maximum DWI gradient std dev = 0.002693118 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 4.34893 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193345 1.823258 -0.515622 2 6 0 0.852929 1.102771 0.400530 3 6 0 -1.875180 1.125107 0.467196 4 6 0 -1.142524 2.151023 0.009320 5 1 0 0.469087 2.003430 -1.545666 6 1 0 -2.769950 1.230099 1.072602 7 1 0 -1.440319 3.192611 0.119887 8 35 0 -1.632576 -0.712815 -0.069767 9 35 0 1.972467 -0.326492 0.000610 10 1 0 0.599257 1.109329 1.465129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339211 0.000000 3 C 2.394189 2.729014 0.000000 4 C 1.472257 2.287730 1.341245 0.000000 5 H 1.081428 2.178578 3.212266 2.244338 0.000000 6 H 3.414002 3.686887 1.085428 2.151089 4.236122 7 H 2.224378 3.115313 2.141097 1.088950 2.798937 8 Br 3.156650 3.113722 1.930063 2.906539 3.738081 9 Br 2.837815 1.859057 4.138747 3.980116 3.174848 10 H 2.144255 1.094423 2.668137 2.497660 3.143445 6 7 8 9 10 6 H 0.000000 7 H 2.554807 0.000000 8 Br 2.524587 3.914751 0.000000 9 Br 5.105160 4.903613 3.626366 0.000000 10 H 3.394144 3.210858 3.264535 2.468218 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4701256 0.8303623 0.6431807 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.5955383271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000555 -0.000084 -0.000125 Rot= 1.000000 0.000017 0.000075 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.809358859530E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=8.13D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.29D-03 Max=1.67D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.67D-04 Max=3.51D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.42D-04 Max=1.05D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.33D-05 Max=2.41D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.15D-06 Max=4.79D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.38D-06 Max=7.91D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=3.82D-07 Max=2.15D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 26 RMS=8.31D-08 Max=4.93D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 10 RMS=1.90D-08 Max=1.32D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.51D-09 Max=2.04D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003823758 -0.004431441 0.002950383 2 6 0.001530130 -0.001407561 0.000800241 3 6 -0.013447602 0.002733521 -0.008842449 4 6 -0.002672390 0.000205600 0.004657895 5 1 -0.000867720 -0.000809407 0.000022654 6 1 -0.001810091 0.000297648 -0.001908312 7 1 0.000389733 0.000122540 0.000845470 8 35 -0.000597331 0.008988377 0.006341283 9 35 0.020837901 -0.005724703 -0.005001850 10 1 0.000461128 0.000025427 0.000134685 ------------------------------------------------------------------- Cartesian Forces: Max 0.020837901 RMS 0.005675099 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 = 0.000000029 at pt 25 Maximum DWI gradient std dev = 0.002743465 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 4.53014 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188776 1.817958 -0.511963 2 6 0 0.854594 1.100956 0.401651 3 6 0 -1.890896 1.128212 0.456688 4 6 0 -1.145754 2.151266 0.014591 5 1 0 0.457095 1.992047 -1.545354 6 1 0 -2.795865 1.234289 1.046330 7 1 0 -1.435321 3.194565 0.131291 8 35 0 -1.632731 -0.711157 -0.068613 9 35 0 1.976284 -0.327512 -0.000315 10 1 0 0.605671 1.109503 1.467244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338691 0.000000 3 C 2.395636 2.746177 0.000000 4 C 1.472862 2.292238 1.340644 0.000000 5 H 1.081758 2.177815 3.204285 2.242298 0.000000 6 H 3.417167 3.709345 1.085310 2.151325 4.227620 7 H 2.224076 3.114483 2.140853 1.089010 2.799719 8 Br 3.148153 3.113147 1.930251 2.904743 3.722291 9 Br 2.839015 1.860184 4.157290 3.986437 3.174183 10 H 2.143121 1.094315 2.693404 2.502591 3.142723 6 7 8 9 10 6 H 0.000000 7 H 2.555594 0.000000 8 Br 2.526012 3.915814 0.000000 9 Br 5.129141 4.905242 3.629991 0.000000 10 H 3.429751 3.209035 3.268655 2.469275 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4770860 0.8276716 0.6416812 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.5473074063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000557 -0.000101 -0.000123 Rot= 1.000000 0.000019 0.000078 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.797454681543E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=8.11D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.28D-03 Max=1.67D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.65D-04 Max=3.49D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.41D-04 Max=1.01D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.28D-05 Max=2.40D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.11D-06 Max=4.75D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.35D-06 Max=7.68D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=3.74D-07 Max=2.04D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 25 RMS=8.19D-08 Max=4.83D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 10 RMS=1.87D-08 Max=1.28D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.46D-09 Max=2.03D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003682845 -0.004280061 0.003043910 2 6 0.001205710 -0.001565748 0.001028218 3 6 -0.012406567 0.002506687 -0.008421859 4 6 -0.002739676 0.000105918 0.004074938 5 1 -0.000795993 -0.000768689 0.000056808 6 1 -0.001648506 0.000272583 -0.001798569 7 1 0.000312070 0.000095710 0.000727036 8 35 -0.001084810 0.008933758 0.006139071 9 35 0.020411023 -0.005300054 -0.004998690 10 1 0.000429595 -0.000000103 0.000149139 ------------------------------------------------------------------- Cartesian Forces: Max 0.020411023 RMS 0.005470610 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 = 0.000000023 at pt 24 Maximum DWI gradient std dev = 0.002787751 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 4.71134 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184120 1.812519 -0.507973 2 6 0 0.855968 1.098832 0.403121 3 6 0 -1.906296 1.131226 0.446075 4 6 0 -1.149252 2.151397 0.019460 5 1 0 0.445453 1.980578 -1.544513 6 1 0 -2.821002 1.238373 1.020061 7 1 0 -1.431119 3.196215 0.141636 8 35 0 -1.632992 -0.709411 -0.067427 9 35 0 1.980252 -0.328510 -0.001297 10 1 0 0.611976 1.109278 1.469700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338216 0.000000 3 C 2.396707 2.762788 0.000000 4 C 1.473398 2.296954 1.340099 0.000000 5 H 1.082107 2.176988 3.196023 2.240151 0.000000 6 H 3.419838 3.730978 1.085186 2.151642 4.218725 7 H 2.223872 3.114187 2.140714 1.089047 2.800429 8 Br 3.139444 3.112247 1.930369 2.902719 3.706448 9 Br 2.840214 1.861416 4.175671 3.993014 3.173171 10 H 2.142147 1.094181 2.718453 2.508212 3.142033 6 7 8 9 10 6 H 0.000000 7 H 2.556668 0.000000 8 Br 2.527422 3.916424 0.000000 9 Br 5.152702 4.907298 3.633867 0.000000 10 H 3.464705 3.208317 3.272655 2.470474 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4845440 0.8248937 0.6401603 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.5006681476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000559 -0.000119 -0.000122 Rot= 1.000000 0.000022 0.000080 -0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.786253787358E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=8.09D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.27D-03 Max=1.68D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.62D-04 Max=3.47D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.40D-04 Max=9.70D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.23D-05 Max=2.39D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.06D-06 Max=4.71D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.32D-06 Max=7.52D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=3.66D-07 Max=1.93D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 25 RMS=8.08D-08 Max=4.72D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 10 RMS=1.84D-08 Max=1.24D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.42D-09 Max=2.02D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003514342 -0.004132365 0.003109078 2 6 0.000918572 -0.001708958 0.001233651 3 6 -0.011429467 0.002291250 -0.007986558 4 6 -0.002773738 0.000006857 0.003523133 5 1 -0.000723662 -0.000727169 0.000086666 6 1 -0.001498628 0.000249629 -0.001690108 7 1 0.000243849 0.000073010 0.000615459 8 35 -0.001567181 0.008827156 0.005927831 9 35 0.019949907 -0.004851612 -0.004979949 10 1 0.000394690 -0.000027799 0.000160798 ------------------------------------------------------------------- Cartesian Forces: Max 0.019949907 RMS 0.005268949 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.002825517 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 4.89254 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179417 1.806939 -0.503661 2 6 0 0.857058 1.096386 0.404951 3 6 0 -1.921370 1.134146 0.435394 4 6 0 -1.152996 2.151403 0.023904 5 1 0 0.434252 1.969063 -1.543144 6 1 0 -2.845356 1.242357 0.993859 7 1 0 -1.427679 3.197582 0.150870 8 35 0 -1.633369 -0.707583 -0.066211 9 35 0 1.984372 -0.329475 -0.002335 10 1 0 0.618089 1.108576 1.472485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337781 0.000000 3 C 2.397453 2.778852 0.000000 4 C 1.473873 2.301863 1.339603 0.000000 5 H 1.082474 2.176098 3.187578 2.237910 0.000000 6 H 3.422071 3.751799 1.085054 2.152037 4.209551 7 H 2.223747 3.114418 2.140666 1.089064 2.801022 8 Br 3.130555 3.111034 1.930419 2.900463 3.690640 9 Br 2.841383 1.862740 4.193879 3.999816 3.171789 10 H 2.141330 1.094022 2.743185 2.514481 3.141377 6 7 8 9 10 6 H 0.000000 7 H 2.557996 0.000000 8 Br 2.528819 3.916598 0.000000 9 Br 5.175842 4.909755 3.638008 0.000000 10 H 3.498919 3.208703 3.276444 2.471804 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925091 0.8220271 0.6386178 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.4556395862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000558 -0.000137 -0.000120 Rot= 1.000000 0.000025 0.000083 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.775719287693E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=8.07D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.26D-03 Max=1.69D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.59D-04 Max=3.45D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=9.39D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.19D-05 Max=2.37D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.02D-06 Max=4.67D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.29D-06 Max=7.35D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=3.58D-07 Max=1.83D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 25 RMS=7.97D-08 Max=4.60D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 10 RMS=1.81D-08 Max=1.21D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=2.01D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003323452 -0.003986160 0.003146903 2 6 0.000664835 -0.001837715 0.001415697 3 6 -0.010514240 0.002088447 -0.007544521 4 6 -0.002775114 -0.000088226 0.003006311 5 1 -0.000651600 -0.000685029 0.000112267 6 1 -0.001360006 0.000228792 -0.001583847 7 1 0.000184988 0.000054041 0.000511688 8 35 -0.002043552 0.008667997 0.005710636 9 35 0.019460748 -0.004385443 -0.004945134 10 1 0.000357393 -0.000056705 0.000170001 ------------------------------------------------------------------- Cartesian Forces: Max 0.019460748 RMS 0.005070646 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 = 0.000000015 at pt 23 Maximum DWI gradient std dev = 0.002856481 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 5.07374 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174707 1.801219 -0.499040 2 6 0 0.857869 1.093608 0.407144 3 6 0 -1.936108 1.136968 0.424682 4 6 0 -1.156957 2.151277 0.027904 5 1 0 0.423579 1.957549 -1.541251 6 1 0 -2.868921 1.246250 0.967784 7 1 0 -1.424953 3.198686 0.158953 8 35 0 -1.633876 -0.705680 -0.064967 9 35 0 1.988643 -0.330397 -0.003429 10 1 0 0.623928 1.107324 1.475588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337383 0.000000 3 C 2.397923 2.794368 0.000000 4 C 1.474294 2.306948 1.339153 0.000000 5 H 1.082857 2.175143 3.179052 2.235593 0.000000 6 H 3.423922 3.771814 1.084916 2.152503 4.200210 7 H 2.223687 3.115161 2.140694 1.089064 2.801461 8 Br 3.121527 3.109521 1.930402 2.897978 3.674959 9 Br 2.842496 1.864138 4.211901 4.006805 3.170019 10 H 2.140665 1.093841 2.767502 2.521345 3.140755 6 7 8 9 10 6 H 0.000000 7 H 2.559542 0.000000 8 Br 2.530206 3.916358 0.000000 9 Br 5.198558 4.912579 3.642426 0.000000 10 H 3.532303 3.210178 3.279934 2.473252 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5009819 0.8190712 0.6370529 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.4122266328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000557 -0.000156 -0.000118 Rot= 1.000000 0.000027 0.000086 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.765814349243E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=8.05D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.26D-03 Max=1.69D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.56D-04 Max=3.43D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=9.28D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.15D-05 Max=2.36D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.99D-06 Max=4.62D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.26D-06 Max=7.17D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=3.51D-07 Max=1.74D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 25 RMS=7.87D-08 Max=4.49D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 10 RMS=1.79D-08 Max=1.17D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.33D-09 Max=2.01D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003115243 -0.003839429 0.003158812 2 6 0.000441123 -0.001952468 0.001573522 3 6 -0.009658143 0.001899261 -0.007102902 4 6 -0.002745107 -0.000176489 0.002527456 5 1 -0.000580636 -0.000642418 0.000133737 6 1 -0.001232095 0.000210032 -0.001480553 7 1 0.000135204 0.000038381 0.000416453 8 35 -0.002513105 0.008456673 0.005490273 9 35 0.018949418 -0.003907505 -0.004893798 10 1 0.000318584 -0.000086038 0.000176999 ------------------------------------------------------------------- Cartesian Forces: Max 0.018949418 RMS 0.004876226 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 = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.002880433 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 5.25494 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170032 1.795364 -0.494128 2 6 0 0.858404 1.090486 0.409704 3 6 0 -1.950498 1.139691 0.413971 4 6 0 -1.161103 2.151011 0.031449 5 1 0 0.413516 1.946088 -1.538848 6 1 0 -2.891692 1.250063 0.941894 7 1 0 -1.422886 3.199552 0.165868 8 35 0 -1.634525 -0.703711 -0.063695 9 35 0 1.993063 -0.331264 -0.004579 10 1 0 0.629416 1.105451 1.478997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337019 0.000000 3 C 2.398166 2.809336 0.000000 4 C 1.474665 2.312185 1.338744 0.000000 5 H 1.083255 2.174128 3.170542 2.233215 0.000000 6 H 3.425444 3.791030 1.084772 2.153034 4.190814 7 H 2.223673 3.116392 2.140784 1.089052 2.801713 8 Br 3.112407 3.107723 1.930320 2.895276 3.659506 9 Br 2.843527 1.865597 4.229724 4.013944 3.167851 10 H 2.140148 1.093639 2.791309 2.528745 3.140170 6 7 8 9 10 6 H 0.000000 7 H 2.561272 0.000000 8 Br 2.531583 3.915731 0.000000 9 Br 5.220846 4.915731 3.647137 0.000000 10 H 3.564771 3.212710 3.283046 2.474809 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5099535 0.8160258 0.6354645 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.3704180363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000553 -0.000175 -0.000116 Rot= 1.000000 0.000029 0.000089 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756502704310E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=8.03D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.25D-03 Max=1.70D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.52D-04 Max=3.41D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=9.19D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.12D-05 Max=2.35D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.95D-06 Max=4.58D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.98D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=3.44D-07 Max=1.65D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 25 RMS=7.76D-08 Max=4.37D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 10 RMS=1.77D-08 Max=1.13D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.29D-09 Max=2.01D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002894502 -0.003690390 0.003146573 2 6 0.000244514 -0.002053597 0.001706387 3 6 -0.008858010 0.001724367 -0.006667843 4 6 -0.002685696 -0.000255713 0.002088671 5 1 -0.000511527 -0.000599449 0.000151275 6 1 -0.001114294 0.000193286 -0.001380862 7 1 0.000094038 0.000025604 0.000330249 8 35 -0.002975028 0.008194643 0.005269191 9 35 0.018421462 -0.003423592 -0.004825615 10 1 0.000279043 -0.000115160 0.000181975 ------------------------------------------------------------------- Cartesian Forces: Max 0.018421462 RMS 0.004686233 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.002897481 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 5.43614 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165433 1.789386 -0.488942 2 6 0 0.858667 1.087009 0.412624 3 6 0 -1.964525 1.142314 0.403287 4 6 0 -1.165395 2.150606 0.034530 5 1 0 0.404141 1.934739 -1.535949 6 1 0 -2.913660 1.253808 0.916240 7 1 0 -1.421409 3.200202 0.171613 8 35 0 -1.635330 -0.701689 -0.062398 9 35 0 1.997630 -0.332063 -0.005783 10 1 0 0.634475 1.102893 1.482696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336686 0.000000 3 C 2.398228 2.823750 0.000000 4 C 1.474993 2.317546 1.338374 0.000000 5 H 1.083666 2.173057 3.162144 2.230795 0.000000 6 H 3.426688 3.809449 1.084623 2.153622 4.181471 7 H 2.223691 3.118080 2.140923 1.089030 2.801749 8 Br 3.103248 3.105658 1.930176 2.892373 3.644386 9 Br 2.844458 1.867101 4.247329 4.021194 3.165282 10 H 2.139773 1.093420 2.814512 2.536615 3.139623 6 7 8 9 10 6 H 0.000000 7 H 2.563149 0.000000 8 Br 2.532948 3.914751 0.000000 9 Br 5.242698 4.919166 3.652154 0.000000 10 H 3.596236 3.216256 3.285704 2.476461 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5194050 0.8128913 0.6338512 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.3301842638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000548 -0.000193 -0.000114 Rot= 1.000000 0.000030 0.000092 -0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.747749069507E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.01D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.24D-03 Max=1.70D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.49D-04 Max=3.39D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.10D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.09D-05 Max=2.33D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.92D-06 Max=4.54D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.20D-06 Max=6.78D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=3.36D-07 Max=1.57D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 25 RMS=7.65D-08 Max=4.25D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 10 RMS=1.75D-08 Max=1.10D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.25D-09 Max=2.02D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002665641 -0.003537562 0.003112185 2 6 0.000072491 -0.002141420 0.001813758 3 6 -0.008110470 0.001564116 -0.006244377 4 6 -0.002599440 -0.000324343 0.001691184 5 1 -0.000444930 -0.000556208 0.000165142 6 1 -0.001005978 0.000178458 -0.001285282 7 1 0.000060881 0.000015294 0.000253324 8 35 -0.003428456 0.007884479 0.005049469 9 35 0.017882079 -0.002939257 -0.004740452 10 1 0.000239465 -0.000143556 0.000185048 ------------------------------------------------------------------- Cartesian Forces: Max 0.017882079 RMS 0.004501237 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 = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.002908035 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 5.61733 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160949 1.783301 -0.483506 2 6 0 0.858664 1.083168 0.415896 3 6 0 -1.978174 1.144840 0.392656 4 6 0 -1.169789 2.150062 0.037149 5 1 0 0.395527 1.923569 -1.532574 6 1 0 -2.934819 1.257499 0.890868 7 1 0 -1.420450 3.200660 0.176207 8 35 0 -1.636307 -0.699628 -0.061076 9 35 0 2.002343 -0.332785 -0.007039 10 1 0 0.639036 1.099592 1.486666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336382 0.000000 3 C 2.398153 2.837603 0.000000 4 C 1.475283 2.323001 1.338037 0.000000 5 H 1.084087 2.171936 3.153947 2.228350 0.000000 6 H 3.427703 3.827074 1.084471 2.154260 4.172280 7 H 2.223725 3.120189 2.141099 1.089002 2.801547 8 Br 3.094109 3.103344 1.929976 2.889294 3.629713 9 Br 2.845272 1.868636 4.264698 4.028511 3.162317 10 H 2.139533 1.093185 2.837022 2.544884 3.139115 6 7 8 9 10 6 H 0.000000 7 H 2.565137 0.000000 8 Br 2.534300 3.913457 0.000000 9 Br 5.264105 4.922837 3.657495 0.000000 10 H 3.626616 3.220756 3.287838 2.478197 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5293066 0.8096687 0.6322111 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.2914756516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000541 -0.000211 -0.000112 Rot= 1.000000 0.000031 0.000094 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.739519449394E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.04D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.23D-03 Max=1.71D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.46D-04 Max=3.38D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.01D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.06D-05 Max=2.32D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.89D-06 Max=4.50D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.17D-06 Max=6.57D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=3.29D-07 Max=1.50D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 25 RMS=7.54D-08 Max=4.18D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 9 RMS=1.73D-08 Max=1.06D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=2.03D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002432620 -0.003379832 0.003057827 2 6 -0.000077119 -0.002216215 0.001895385 3 6 -0.007412141 0.001418509 -0.005836389 4 6 -0.002489368 -0.000381492 0.001335362 5 1 -0.000381387 -0.000512769 0.000175648 6 1 -0.000906516 0.000165436 -0.001194199 7 1 0.000035004 0.000007067 0.000185696 8 35 -0.003872410 0.007529861 0.004832803 9 35 0.017336110 -0.002459750 -0.004638428 10 1 0.000200448 -0.000170814 0.000186296 ------------------------------------------------------------------- Cartesian Forces: Max 0.017336110 RMS 0.004321856 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.002912844 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 5.79853 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156619 1.777128 -0.477845 2 6 0 0.858398 1.078958 0.419504 3 6 0 -1.991426 1.147273 0.382097 4 6 0 -1.174240 2.149386 0.039310 5 1 0 0.387736 1.912652 -1.528747 6 1 0 -2.955160 1.261153 0.865821 7 1 0 -1.419928 3.200949 0.179686 8 35 0 -1.637471 -0.697542 -0.059732 9 35 0 2.007199 -0.333418 -0.008342 10 1 0 0.643031 1.095491 1.490884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336103 0.000000 3 C 2.397982 2.850888 0.000000 4 C 1.475538 2.328515 1.337731 0.000000 5 H 1.084516 2.170772 3.146035 2.225896 0.000000 6 H 3.428533 3.843906 1.084315 2.154936 4.163334 7 H 2.223761 3.122679 2.141300 1.088969 2.801089 8 Br 3.085057 3.100803 1.929725 2.886068 3.615602 9 Br 2.845959 1.870187 4.281809 4.035857 3.158974 10 H 2.139421 1.092937 2.858751 2.553475 3.138646 6 7 8 9 10 6 H 0.000000 7 H 2.567202 0.000000 8 Br 2.535634 3.911889 0.000000 9 Br 5.285056 4.926692 3.663174 0.000000 10 H 3.655834 3.226141 3.289387 2.480003 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5396186 0.8063593 0.6305416 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.2542212906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000531 -0.000228 -0.000110 Rot= 1.000000 0.000032 0.000097 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731781307006E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.09D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.22D-03 Max=1.71D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.42D-04 Max=3.37D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.93D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.03D-05 Max=2.31D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.86D-06 Max=4.47D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.15D-06 Max=6.36D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=3.23D-07 Max=1.43D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 25 RMS=7.43D-08 Max=4.11D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 8 RMS=1.71D-08 Max=1.02D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.18D-09 Max=2.04D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002198911 -0.003216504 0.002985788 2 6 -0.000206216 -0.002278231 0.001951373 3 6 -0.006759785 0.001287216 -0.005446657 4 6 -0.002358860 -0.000426897 0.001020754 5 1 -0.000321322 -0.000469208 0.000183132 6 1 -0.000815286 0.000154091 -0.001107881 7 1 0.000015599 0.000000573 0.000127163 8 35 -0.004305746 0.007135519 0.004620514 9 35 0.016788025 -0.001989950 -0.004519952 10 1 0.000162502 -0.000196610 0.000185766 ------------------------------------------------------------------- Cartesian Forces: Max 0.016788025 RMS 0.004148749 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 = 0.000000009 at pt 24 Maximum DWI gradient std dev = 0.002912893 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 5.97973 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152482 1.770896 -0.471987 2 6 0 0.857876 1.074371 0.423425 3 6 0 -2.004262 1.149618 0.371625 4 6 0 -1.178700 2.148585 0.041025 5 1 0 0.380824 1.902069 -1.524493 6 1 0 -2.974674 1.264787 0.841133 7 1 0 -1.419761 3.201089 0.182101 8 35 0 -1.638838 -0.695449 -0.058366 9 35 0 2.012196 -0.333950 -0.009691 10 1 0 0.646399 1.090544 1.495323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335848 0.000000 3 C 2.397751 2.863595 0.000000 4 C 1.475762 2.334054 1.337454 0.000000 5 H 1.084950 2.169573 3.138484 2.223450 0.000000 6 H 3.429217 3.859945 1.084159 2.155642 4.154718 7 H 2.223787 3.125508 2.141516 1.088934 2.800361 8 Br 3.076161 3.098058 1.929430 2.882730 3.602175 9 Br 2.846513 1.871741 4.298641 4.043188 3.155279 10 H 2.139426 1.092680 2.879616 2.562308 3.138215 6 7 8 9 10 6 H 0.000000 7 H 2.569307 0.000000 8 Br 2.536943 3.910093 0.000000 9 Br 5.305539 4.930681 3.669210 0.000000 10 H 3.683815 3.232332 3.290293 2.481865 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5502911 0.8029649 0.6288400 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.2183290136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000519 -0.000244 -0.000109 Rot= 1.000000 0.000031 0.000100 -0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724503597793E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.14D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.21D-03 Max=1.71D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.39D-04 Max=3.35D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.85D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.01D-05 Max=2.29D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.83D-06 Max=4.43D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.12D-06 Max=6.15D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=3.16D-07 Max=1.40D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 24 RMS=7.32D-08 Max=4.03D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 8 RMS=1.69D-08 Max=9.87D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=2.05D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001967503 -0.003047348 0.002898403 2 6 -0.000316487 -0.002327733 0.001982246 3 6 -0.006150410 0.001169607 -0.005076937 4 6 -0.002211536 -0.000460814 0.000746168 5 1 -0.000265035 -0.000425620 0.000187957 6 1 -0.000731692 0.000144282 -0.001026478 7 1 0.000001814 -0.000004495 0.000077340 8 35 -0.004727116 0.006707120 0.004413567 9 35 0.016241915 -0.001534303 -0.004385756 10 1 0.000126050 -0.000220695 0.000183491 ------------------------------------------------------------------- Cartesian Forces: Max 0.016241915 RMS 0.003982616 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 = 0.000000009 at pt 24 Maximum DWI gradient std dev = 0.002909205 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 6.16092 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148571 1.764634 -0.465960 2 6 0 0.857104 1.069406 0.427632 3 6 0 -2.016659 1.151882 0.361255 4 6 0 -1.183119 2.147669 0.042311 5 1 0 0.374839 1.891911 -1.519840 6 1 0 -2.993353 1.268419 0.816834 7 1 0 -1.419869 3.201099 0.183516 8 35 0 -1.640424 -0.693367 -0.056980 9 35 0 2.017334 -0.334373 -0.011078 10 1 0 0.649085 1.084705 1.499951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335615 0.000000 3 C 2.397493 2.875713 0.000000 4 C 1.475959 2.339581 1.337201 0.000000 5 H 1.085385 2.168351 3.131362 2.221028 0.000000 6 H 3.429792 3.875191 1.084003 2.156366 4.146505 7 H 2.223793 3.128629 2.141738 1.088900 2.799352 8 Br 3.067497 3.095136 1.929097 2.879318 3.589556 9 Br 2.846932 1.873284 4.315169 4.050467 3.151269 10 H 2.139538 1.092417 2.899541 2.571299 3.137823 6 7 8 9 10 6 H 0.000000 7 H 2.571419 0.000000 8 Br 2.538222 3.908114 0.000000 9 Br 5.325538 4.934754 3.675619 0.000000 10 H 3.710493 3.239244 3.290506 2.483766 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5612649 0.7994873 0.6271029 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.1836865304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000505 -0.000258 -0.000107 Rot= 1.000000 0.000030 0.000102 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717656678805E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.18D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.21D-03 Max=1.71D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.35D-04 Max=3.34D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.77D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.99D-05 Max=2.28D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.81D-06 Max=4.40D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.09D-06 Max=5.94D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=3.09D-07 Max=1.38D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 24 RMS=7.21D-08 Max=3.96D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 7 RMS=1.67D-08 Max=9.49D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.11D-09 Max=2.06D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001740928 -0.002872631 0.002798019 2 6 -0.000409470 -0.002365026 0.001988961 3 6 -0.005581347 0.001064815 -0.004728095 4 6 -0.002051145 -0.000483937 0.000509769 5 1 -0.000212718 -0.000382137 0.000190494 6 1 -0.000655169 0.000135857 -0.000950037 7 1 -0.000007208 -0.000008398 0.000035692 8 35 -0.005134935 0.006251116 0.004212602 9 35 0.015701489 -0.001096771 -0.004236903 10 1 0.000091432 -0.000242887 0.000179498 ------------------------------------------------------------------- Cartesian Forces: Max 0.015701489 RMS 0.003824177 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 = 0.000000009 at pt 24 Maximum DWI gradient std dev = 0.002902637 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 6.34212 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144920 1.758379 -0.459796 2 6 0 0.856092 1.064062 0.432089 3 6 0 -2.028595 1.154071 0.350999 4 6 0 -1.187448 2.146652 0.043192 5 1 0 0.369820 1.882273 -1.514820 6 1 0 -3.011186 1.272067 0.792952 7 1 0 -1.420171 3.200999 0.184008 8 35 0 -1.642246 -0.691314 -0.055574 9 35 0 2.022608 -0.334675 -0.012499 10 1 0 0.651043 1.077939 1.504728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335402 0.000000 3 C 2.397237 2.887230 0.000000 4 C 1.476129 2.345059 1.336971 0.000000 5 H 1.085820 2.167114 3.124731 2.218643 0.000000 6 H 3.430289 3.889644 1.083850 2.157095 4.138763 7 H 2.223769 3.131999 2.141957 1.088869 2.798056 8 Br 3.059143 3.092063 1.928734 2.875874 3.577870 9 Br 2.847220 1.874802 4.331367 4.057653 3.146989 10 H 2.139746 1.092151 2.918449 2.580365 3.137468 6 7 8 9 10 6 H 0.000000 7 H 2.573504 0.000000 8 Br 2.539460 3.905998 0.000000 9 Br 5.345041 4.938860 3.682419 0.000000 10 H 3.735804 3.246785 3.289981 2.485689 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5724729 0.7959290 0.6253271 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.1501638618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000489 -0.000271 -0.000106 Rot= 1.000000 0.000028 0.000105 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.711212120886E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=8.23D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.20D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.31D-04 Max=3.33D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=8.69D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.97D-05 Max=2.26D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.79D-06 Max=4.37D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.08D-06 Max=5.72D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=3.02D-07 Max=1.36D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 24 RMS=7.09D-08 Max=3.88D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=9.11D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=2.07D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001521293 -0.002693105 0.002686970 2 6 -0.000486632 -0.002390485 0.001972893 3 6 -0.005050305 0.000971784 -0.004400273 4 6 -0.001881441 -0.000497272 0.000309184 5 1 -0.000164466 -0.000338943 0.000191113 6 1 -0.000585192 0.000128660 -0.000878505 7 1 -0.000012305 -0.000011354 0.000001574 8 35 -0.005527363 0.005774575 0.004017992 9 35 0.015170090 -0.000680799 -0.004074772 10 1 0.000058908 -0.000263060 0.000173825 ------------------------------------------------------------------- Cartesian Forces: Max 0.015170090 RMS 0.003674137 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 = 0.000000010 at pt 25 Maximum DWI gradient std dev = 0.002893670 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 6.52331 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141561 1.752169 -0.453528 2 6 0 0.854849 1.058342 0.436755 3 6 0 -2.040044 1.156192 0.340866 4 6 0 -1.191637 2.145547 0.043692 5 1 0 0.365798 1.873254 -1.509461 6 1 0 -3.028162 1.275749 0.769512 7 1 0 -1.420591 3.200804 0.183660 8 35 0 -1.644320 -0.689311 -0.054152 9 35 0 2.028018 -0.334851 -0.013946 10 1 0 0.652229 1.070215 1.509610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335208 0.000000 3 C 2.397009 2.898133 0.000000 4 C 1.476276 2.350451 1.336761 0.000000 5 H 1.086250 2.165874 3.118648 2.216310 0.000000 6 H 3.430736 3.903302 1.083701 2.157820 4.131549 7 H 2.223707 3.135575 2.142165 1.088843 2.796468 8 Br 3.051179 3.088872 1.928346 2.872440 3.567245 9 Br 2.847385 1.876285 4.347210 4.064711 3.142493 10 H 2.140036 1.091886 2.936271 2.589420 3.137149 6 7 8 9 10 6 H 0.000000 7 H 2.575528 0.000000 8 Br 2.540649 3.903793 0.000000 9 Br 5.364028 4.942956 3.689624 0.000000 10 H 3.759690 3.254864 3.288681 2.487616 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5838408 0.7922927 0.6235089 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.1176176104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000470 -0.000282 -0.000106 Rot= 1.000000 0.000025 0.000107 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.705142464415E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=8.27D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.19D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.28D-04 Max=3.31D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=8.62D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.96D-05 Max=2.25D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.76D-06 Max=4.34D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.07D-06 Max=5.56D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-07 Max=1.34D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 24 RMS=6.97D-08 Max=3.80D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 6 RMS=1.63D-08 Max=8.72D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=2.08D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001310364 -0.002509998 0.002567518 2 6 -0.000549386 -0.002404612 0.001935846 3 6 -0.004555356 0.000889372 -0.004093038 4 6 -0.001706104 -0.000502030 0.000141631 5 1 -0.000120299 -0.000296275 0.000190184 6 1 -0.000521286 0.000122533 -0.000811758 7 1 -0.000014264 -0.000013545 -0.000025741 8 35 -0.005902318 0.005284970 0.003829887 9 35 0.014650701 -0.000289288 -0.003901050 10 1 0.000028676 -0.000281127 0.000166522 ------------------------------------------------------------------- Cartesian Forces: Max 0.014650701 RMS 0.003533142 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 = 0.000000010 at pt 25 Maximum DWI gradient std dev = 0.002882051 at pt 71 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 6.70450 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138521 1.746046 -0.447190 2 6 0 0.853387 1.052255 0.441586 3 6 0 -2.050982 1.158253 0.330871 4 6 0 -1.195639 2.144367 0.043840 5 1 0 0.362799 1.864955 -1.503797 6 1 0 -3.044268 1.279481 0.746541 7 1 0 -1.421060 3.200528 0.182561 8 35 0 -1.646661 -0.687374 -0.052714 9 35 0 2.033560 -0.334891 -0.015413 10 1 0 0.652611 1.061513 1.514548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335030 0.000000 3 C 2.396832 2.908411 0.000000 4 C 1.476399 2.355721 1.336569 0.000000 5 H 1.086672 2.164642 3.113160 2.214041 0.000000 6 H 3.431155 3.916165 1.083557 2.158528 4.124913 7 H 2.223600 3.139313 2.142355 1.088823 2.794585 8 Br 3.043686 3.085593 1.927940 2.869059 3.557802 9 Br 2.847438 1.877719 4.362668 4.071604 3.137842 10 H 2.140396 1.091625 2.952942 2.598381 3.136864 6 7 8 9 10 6 H 0.000000 7 H 2.577460 0.000000 8 Br 2.541778 3.901543 0.000000 9 Br 5.382482 4.946997 3.697250 0.000000 10 H 3.782098 3.263386 3.286574 2.489528 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5952891 0.7885819 0.6216452 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.0858958127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000450 -0.000291 -0.000105 Rot= 1.000000 0.000021 0.000109 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.699420937453E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=8.31D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.18D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.24D-04 Max=3.30D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=8.54D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.94D-05 Max=2.23D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.75D-06 Max=4.31D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.06D-06 Max=5.55D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.90D-07 Max=1.32D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 24 RMS=6.85D-08 Max=3.72D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 6 RMS=1.61D-08 Max=8.33D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=2.09D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001109595 -0.002324966 0.002441873 2 6 -0.000599141 -0.002408033 0.001879965 3 6 -0.004094941 0.000816398 -0.003805573 4 6 -0.001528632 -0.000499533 0.000004048 5 1 -0.000080174 -0.000254429 0.000188063 6 1 -0.000463024 0.000117323 -0.000749601 7 1 -0.000013807 -0.000015116 -0.000047026 8 35 -0.006257509 0.004789967 0.003648275 9 35 0.014145950 0.000075434 -0.003717686 10 1 0.000000872 -0.000297045 0.000157662 ------------------------------------------------------------------- Cartesian Forces: Max 0.014145950 RMS 0.003401726 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 = 0.000000010 at pt 25 Maximum DWI gradient std dev = 0.002866557 at pt 71 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 6.88569 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135826 1.740055 -0.440819 2 6 0 0.851720 1.045810 0.446531 3 6 0 -2.061382 1.160258 0.321025 4 6 0 -1.199412 2.143126 0.043669 5 1 0 0.360835 1.857478 -1.497860 6 1 0 -3.059492 1.283279 0.724067 7 1 0 -1.421514 3.200185 0.180804 8 35 0 -1.649281 -0.685525 -0.051263 9 35 0 2.039230 -0.334791 -0.016891 10 1 0 0.652165 1.051823 1.519486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334867 0.000000 3 C 2.396726 2.918049 0.000000 4 C 1.476501 2.360835 1.336394 0.000000 5 H 1.087084 2.163429 3.108310 2.211849 0.000000 6 H 3.431569 3.928231 1.083421 2.159208 4.118896 7 H 2.223443 3.143173 2.142520 1.088811 2.792408 8 Br 3.036742 3.082259 1.927522 2.865774 3.549658 9 Br 2.847393 1.879095 4.377714 4.078301 3.133100 10 H 2.140810 1.091372 2.968401 2.607167 3.136611 6 7 8 9 10 6 H 0.000000 7 H 2.579271 0.000000 8 Br 2.542837 3.899291 0.000000 9 Br 5.400383 4.950948 3.705308 0.000000 10 H 3.802981 3.272258 3.283639 2.491406 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6067347 0.7848008 0.6197331 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.0548446769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000427 -0.000297 -0.000106 Rot= 1.000000 0.000016 0.000110 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.694021342798E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=8.39D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.17D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.20D-04 Max=3.29D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=8.47D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.93D-05 Max=2.22D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.73D-06 Max=4.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.05D-06 Max=5.53D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.84D-07 Max=1.29D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 24 RMS=6.73D-08 Max=3.64D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 6 RMS=1.59D-08 Max=8.11D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.98D-09 Max=2.10D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000920195 -0.002140012 0.002312153 2 6 -0.000637306 -0.002401519 0.001807694 3 6 -0.003667830 0.000751705 -0.003536803 4 6 -0.001352274 -0.000491129 -0.000106801 5 1 -0.000044008 -0.000213752 0.000185092 6 1 -0.000410029 0.000112881 -0.000691807 7 1 -0.000011573 -0.000016184 -0.000063067 8 35 -0.006590504 0.004297214 0.003473045 9 35 0.013658136 0.000411594 -0.003526851 10 1 -0.000024416 -0.000310798 0.000147345 ------------------------------------------------------------------- Cartesian Forces: Max 0.013658136 RMS 0.003280255 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.002845630 at pt 71 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 7.06688 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133496 1.734238 -0.434450 2 6 0 0.849862 1.039023 0.451535 3 6 0 -2.071220 1.162214 0.311347 4 6 0 -1.202914 2.141839 0.043210 5 1 0 0.359913 1.850914 -1.491683 6 1 0 -3.073821 1.287154 0.702126 7 1 0 -1.421899 3.199785 0.178481 8 35 0 -1.652192 -0.683778 -0.049802 9 35 0 2.045022 -0.334547 -0.018372 10 1 0 0.650877 1.041147 1.524365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334718 0.000000 3 C 2.396706 2.927037 0.000000 4 C 1.476581 2.365760 1.336233 0.000000 5 H 1.087483 2.162247 3.104131 2.209743 0.000000 6 H 3.431993 3.939499 1.083295 2.159849 4.113533 7 H 2.223233 3.147117 2.142654 1.088807 2.789938 8 Br 3.030419 3.078905 1.927096 2.862624 3.542916 9 Br 2.847266 1.880403 4.392318 4.084773 3.128334 10 H 2.141265 1.091129 2.982596 2.615700 3.136388 6 7 8 9 10 6 H 0.000000 7 H 2.580932 0.000000 8 Br 2.543816 3.897077 0.000000 9 Br 5.417711 4.954774 3.713804 0.000000 10 H 3.822299 3.281390 3.279862 2.493233 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6180940 0.7809546 0.6177706 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.0243148004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000403 -0.000302 -0.000106 Rot= 1.000000 0.000011 0.000111 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.688917842791E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=8.57D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.16D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.17D-04 Max=3.28D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=8.41D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=2.20D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.71D-06 Max=4.27D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.04D-06 Max=5.51D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.78D-07 Max=1.26D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 22 RMS=6.60D-08 Max=3.56D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 6 RMS=1.57D-08 Max=7.94D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.95D-09 Max=2.11D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743151 -0.001957381 0.002180376 2 6 -0.000665289 -0.002385979 0.001721676 3 6 -0.003273042 0.000694211 -0.003285556 4 6 -0.001179964 -0.000478144 -0.000194201 5 1 -0.000011691 -0.000174622 0.000181588 6 1 -0.000361965 0.000109072 -0.000638127 7 1 -0.000008116 -0.000016848 -0.000074640 8 35 -0.006898851 0.003814091 0.003304044 9 35 0.013189213 0.000717999 -0.003330865 10 1 -0.000047145 -0.000322400 0.000135703 ------------------------------------------------------------------- Cartesian Forces: Max 0.013189213 RMS 0.003168877 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 = 0.000000010 at pt 26 Maximum DWI gradient std dev = 0.002817956 at pt 71 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 7.24806 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131547 1.728636 -0.428121 2 6 0 0.847830 1.031916 0.456543 3 6 0 -2.080474 1.164122 0.301855 4 6 0 -1.206112 2.140519 0.042499 5 1 0 0.360027 1.845346 -1.485300 6 1 0 -3.087244 1.291114 0.680753 7 1 0 -1.422168 3.199338 0.175686 8 35 0 -1.655400 -0.682151 -0.048334 9 35 0 2.050930 -0.334156 -0.019845 10 1 0 0.648743 1.029499 1.529121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334583 0.000000 3 C 2.396785 2.935365 0.000000 4 C 1.476639 2.370467 1.336085 0.000000 5 H 1.087865 2.161105 3.100650 2.207733 0.000000 6 H 3.432440 3.949970 1.083179 2.160443 4.108848 7 H 2.222966 3.151109 2.142752 1.088814 2.787182 8 Br 3.024783 3.075563 1.926666 2.859645 3.537662 9 Br 2.847074 1.881635 4.406453 4.090994 3.123610 10 H 2.141748 1.090901 2.995485 2.623909 3.136192 6 7 8 9 10 6 H 0.000000 7 H 2.582419 0.000000 8 Br 2.544704 3.894937 0.000000 9 Br 5.434443 4.958450 3.722740 0.000000 10 H 3.840022 3.290693 3.275238 2.494991 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6292856 0.7770497 0.6157567 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9941681047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000377 -0.000304 -0.000108 Rot= 1.000000 0.000004 0.000112 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.684085002744E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=8.73D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.16D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.13D-04 Max=3.26D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=8.34D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=2.18D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.70D-06 Max=4.25D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.04D-06 Max=5.49D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.72D-07 Max=1.24D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 21 RMS=6.48D-08 Max=3.48D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 6 RMS=1.55D-08 Max=7.77D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.92D-09 Max=2.12D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579251 -0.001779423 0.002048428 2 6 -0.000684458 -0.002362448 0.001624678 3 6 -0.002909764 0.000642939 -0.003050640 4 6 -0.001014254 -0.000461821 -0.000261384 5 1 0.000016911 -0.000137436 0.000177836 6 1 -0.000318534 0.000105767 -0.000588313 7 1 -0.000003901 -0.000017186 -0.000082495 8 35 -0.007180221 0.003347462 0.003141114 9 35 0.012740776 0.000994031 -0.003132128 10 1 -0.000067304 -0.000331883 0.000122903 ------------------------------------------------------------------- Cartesian Forces: Max 0.012740776 RMS 0.003067484 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 = 0.000000010 at pt 26 Maximum DWI gradient std dev = 0.002783299 at pt 71 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18118 NET REACTION COORDINATE UP TO THIS POINT = 7.42925 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129989 1.723287 -0.421869 2 6 0 0.845642 1.024513 0.461498 3 6 0 -2.089127 1.165986 0.292572 4 6 0 -1.208980 2.139177 0.041569 5 1 0 0.361156 1.840839 -1.478743 6 1 0 -3.099754 1.295165 0.659992 7 1 0 -1.422286 3.198852 0.172506 8 35 0 -1.658908 -0.680654 -0.046865 9 35 0 2.056944 -0.333620 -0.021302 10 1 0 0.645775 1.016911 1.533691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334460 0.000000 3 C 2.396974 2.943029 0.000000 4 C 1.476677 2.374929 1.335950 0.000000 5 H 1.088228 2.160012 3.097882 2.205829 0.000000 6 H 3.432921 3.959647 1.083075 2.160979 4.104857 7 H 2.222641 3.155118 2.142810 1.088832 2.784149 8 Br 3.019886 3.072263 1.926237 2.856870 3.533959 9 Br 2.846836 1.882783 4.420095 4.096942 3.118991 10 H 2.142245 1.090689 3.007039 2.631734 3.136020 6 7 8 9 10 6 H 0.000000 7 H 2.583712 0.000000 8 Br 2.545495 3.892902 0.000000 9 Br 5.450563 4.961952 3.732110 0.000000 10 H 3.856133 3.300086 3.269778 2.496665 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6402336 0.7730937 0.6136916 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9642838184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000349 -0.000304 -0.000109 Rot= 1.000000 -0.000003 0.000112 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.679497938773E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=8.88D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.15D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.10D-04 Max=3.25D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.34D-04 Max=8.28D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.90D-05 Max=2.17D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.69D-06 Max=4.23D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.03D-06 Max=5.47D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.67D-07 Max=1.21D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 21 RMS=6.35D-08 Max=3.40D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=7.60D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.89D-09 Max=2.13D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429074 -0.001608461 0.001918041 2 6 -0.000696120 -0.002332030 0.001519486 3 6 -0.002577254 0.000597028 -0.002830962 4 6 -0.000857291 -0.000443299 -0.000311445 5 1 0.000041944 -0.000102570 0.000174074 6 1 -0.000279457 0.000102858 -0.000542111 7 1 0.000000699 -0.000017271 -0.000087324 8 35 -0.007432575 0.002903429 0.002984129 9 35 0.012314049 0.001239621 -0.002933032 10 1 -0.000084921 -0.000339305 0.000109145 ------------------------------------------------------------------- Cartesian Forces: Max 0.012314049 RMS 0.002975701 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 = 0.000000009 at pt 26 Maximum DWI gradient std dev = 0.002744299 at pt 71 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18118 NET REACTION COORDINATE UP TO THIS POINT = 7.61043 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128824 1.718220 -0.415727 2 6 0 0.843319 1.016843 0.466344 3 6 0 -2.097167 1.167808 0.283524 4 6 0 -1.211496 2.137825 0.040453 5 1 0 0.363270 1.837437 -1.472045 6 1 0 -3.111351 1.299306 0.639886 7 1 0 -1.422226 3.198335 0.169023 8 35 0 -1.662714 -0.679299 -0.045399 9 35 0 2.063054 -0.332940 -0.022732 10 1 0 0.641996 1.003430 1.538010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334347 0.000000 3 C 2.397277 2.950028 0.000000 4 C 1.476694 2.379128 1.335825 0.000000 5 H 1.088570 2.158975 3.095831 2.204035 0.000000 6 H 3.433444 3.968540 1.082985 2.161453 4.101564 7 H 2.222258 3.159114 2.142825 1.088861 2.780853 8 Br 3.015767 3.069036 1.925810 2.854323 3.531839 9 Br 2.846568 1.883843 4.433224 4.102603 3.114532 10 H 2.142746 1.090495 3.017245 2.639122 3.135871 6 7 8 9 10 6 H 0.000000 7 H 2.584795 0.000000 8 Br 2.546182 3.890998 0.000000 9 Br 5.466055 4.965265 3.741901 0.000000 10 H 3.870631 3.309494 3.263504 2.498241 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6508717 0.7690949 0.6115768 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9345625687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000321 -0.000301 -0.000111 Rot= 1.000000 -0.000010 0.000112 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.675132591451E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=9.02D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.14D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.06D-04 Max=3.24D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.34D-04 Max=8.23D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.90D-05 Max=2.15D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.67D-06 Max=4.21D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.03D-06 Max=5.44D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.61D-07 Max=1.19D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 20 RMS=6.22D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.51D-08 Max=7.43D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.87D-09 Max=2.14D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292997 -0.001446616 0.001790753 2 6 -0.000701468 -0.002295868 0.001408797 3 6 -0.002274739 0.000555742 -0.002625529 4 6 -0.000710745 -0.000423589 -0.000347259 5 1 0.000063571 -0.000070366 0.000170482 6 1 -0.000244470 0.000100251 -0.000499299 7 1 0.000005394 -0.000017162 -0.000089757 8 35 -0.007654338 0.002487097 0.002833005 9 35 0.011909837 0.001455251 -0.002735862 10 1 -0.000100045 -0.000344740 0.000094669 ------------------------------------------------------------------- Cartesian Forces: Max 0.011909837 RMS 0.002892898 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 = 0.000000009 at pt 26 Maximum DWI gradient std dev = 0.002708341 at pt 71 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18118 NET REACTION COORDINATE UP TO THIS POINT = 7.79162 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128047 1.713457 -0.409728 2 6 0 0.840879 1.008939 0.471030 3 6 0 -2.104590 1.169587 0.274734 4 6 0 -1.213651 2.136472 0.039184 5 1 0 0.366320 1.835155 -1.465235 6 1 0 -3.122042 1.303536 0.620479 7 1 0 -1.421969 3.197794 0.165313 8 35 0 -1.666810 -0.678091 -0.043942 9 35 0 2.069248 -0.332122 -0.024128 10 1 0 0.637446 0.989118 1.542021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334245 0.000000 3 C 2.397698 2.956371 0.000000 4 C 1.476692 2.383047 1.335710 0.000000 5 H 1.088889 2.158000 3.094491 2.202358 0.000000 6 H 3.434012 3.976664 1.082908 2.161860 4.098962 7 H 2.221818 3.163072 2.142794 1.088902 2.777309 8 Br 3.012444 3.065904 1.925388 2.852022 3.531303 9 Br 2.846286 1.884812 4.445827 4.107967 3.110280 10 H 2.143240 1.090320 3.026111 2.646034 3.135742 6 7 8 9 10 6 H 0.000000 7 H 2.585660 0.000000 8 Br 2.546762 3.889244 0.000000 9 Br 5.480911 4.968379 3.752096 0.000000 10 H 3.883535 3.318849 3.256449 2.499711 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6611462 0.7650627 0.6094151 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9049284560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000293 -0.000298 -0.000113 Rot= 1.000000 -0.000018 0.000111 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670966085601E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=9.14D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.13D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.03D-04 Max=3.23D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.34D-04 Max=8.18D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.89D-05 Max=2.14D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.66D-06 Max=4.19D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.02D-06 Max=5.41D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.56D-07 Max=1.19D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 20 RMS=6.09D-08 Max=3.24D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.48D-08 Max=7.26D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.84D-09 Max=2.14D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171165 -0.001295694 0.001667871 2 6 -0.000701546 -0.002255073 0.001295138 3 6 -0.002001313 0.000518460 -0.002433489 4 6 -0.000575816 -0.000403559 -0.000371415 5 1 0.000081967 -0.000041100 0.000167178 6 1 -0.000213306 0.000097864 -0.000459669 7 1 0.000009969 -0.000016915 -0.000090346 8 35 -0.007844555 0.002102396 0.002687698 9 35 0.011528516 0.001641903 -0.002542706 10 1 -0.000112750 -0.000348281 0.000079738 ------------------------------------------------------------------- Cartesian Forces: Max 0.011528516 RMS 0.002818235 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 = 0.000000008 at pt 26 Maximum DWI gradient std dev = 0.002687452 at pt 71 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18118 NET REACTION COORDINATE UP TO THIS POINT = 7.97280 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127648 1.709012 -0.403900 2 6 0 0.838343 1.000834 0.475509 3 6 0 -2.111404 1.171323 0.266227 4 6 0 -1.215442 2.135124 0.037792 5 1 0 0.370247 1.833984 -1.458343 6 1 0 -3.131844 1.307846 0.601810 7 1 0 -1.421505 3.197231 0.161443 8 35 0 -1.671185 -0.677032 -0.042498 9 35 0 2.075514 -0.331173 -0.025481 10 1 0 0.632176 0.974049 1.545668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334153 0.000000 3 C 2.398235 2.962072 0.000000 4 C 1.476670 2.386681 1.335605 0.000000 5 H 1.089184 2.157090 3.093840 2.200799 0.000000 6 H 3.434628 3.984042 1.082845 2.162198 4.097034 7 H 2.221325 3.166972 2.142718 1.088955 2.773539 8 Br 3.009920 3.062891 1.924973 2.849977 3.532317 9 Br 2.846004 1.885690 4.457900 4.113030 3.106274 10 H 2.143720 1.090166 3.033663 2.652447 3.135630 6 7 8 9 10 6 H 0.000000 7 H 2.586302 0.000000 8 Br 2.547234 3.887653 0.000000 9 Br 5.495130 4.971290 3.762667 0.000000 10 H 3.894886 3.328096 3.248663 2.501068 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6710183 0.7610065 0.6072101 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8753287655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000264 -0.000293 -0.000115 Rot= 1.000000 -0.000025 0.000110 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.666977115938E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=9.24D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.12D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.99D-04 Max=3.22D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.34D-04 Max=8.13D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.89D-05 Max=2.13D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.65D-06 Max=4.17D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.02D-06 Max=5.38D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.52D-07 Max=1.19D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 20 RMS=5.96D-08 Max=3.16D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.46D-08 Max=7.09D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.82D-09 Max=2.15D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063489 -0.001157080 0.001550454 2 6 -0.000697228 -0.002210680 0.001180782 3 6 -0.001755874 0.000484661 -0.002254111 4 6 -0.000453232 -0.000383924 -0.000386197 5 1 0.000097326 -0.000014966 0.000164212 6 1 -0.000185694 0.000095633 -0.000423031 7 1 0.000014280 -0.000016579 -0.000089560 8 35 -0.008002977 0.001751966 0.002548186 9 35 0.011170025 0.001800996 -0.002355377 10 1 -0.000123137 -0.000350027 0.000064642 ------------------------------------------------------------------- Cartesian Forces: Max 0.011170025 RMS 0.002750733 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 = 0.000000007 at pt 26 Maximum DWI gradient std dev = 0.002696670 at pt 71 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 8.15399 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127606 1.704886 -0.398264 2 6 0 0.835732 0.992565 0.479743 3 6 0 -2.117622 1.173017 0.258025 4 6 0 -1.216876 2.133786 0.036305 5 1 0 0.374977 1.833888 -1.451391 6 1 0 -3.140786 1.312229 0.583910 7 1 0 -1.420833 3.196652 0.157471 8 35 0 -1.675822 -0.676120 -0.041072 9 35 0 2.081839 -0.330100 -0.026785 10 1 0 0.626250 0.958308 1.548908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334070 0.000000 3 C 2.398884 2.967157 0.000000 4 C 1.476630 2.390026 1.335507 0.000000 5 H 1.089455 2.156247 3.093849 2.199358 0.000000 6 H 3.435292 3.990706 1.082796 2.162466 4.095750 7 H 2.220781 3.170796 2.142597 1.089019 2.769566 8 Br 3.008177 3.060011 1.924566 2.848191 3.534815 9 Br 2.845733 1.886477 4.469447 4.117796 3.102536 10 H 2.144178 1.090032 3.039952 2.658351 3.135534 6 7 8 9 10 6 H 0.000000 7 H 2.586724 0.000000 8 Br 2.547598 3.886233 0.000000 9 Br 5.508722 4.973997 3.773587 0.000000 10 H 3.904746 3.337188 3.240205 2.502308 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6804659 0.7569354 0.6049666 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8457306960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000236 -0.000286 -0.000118 Rot= 1.000000 -0.000033 0.000108 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663146292461E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=9.33D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.12D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.96D-04 Max=3.21D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.34D-04 Max=8.09D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.88D-05 Max=2.11D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.65D-06 Max=4.15D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.02D-06 Max=5.35D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.48D-07 Max=1.19D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 20 RMS=5.83D-08 Max=3.08D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.43D-08 Max=6.92D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=2.15D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030347 -0.001031673 0.001439268 2 6 -0.000689194 -0.002163584 0.001067700 3 6 -0.001537080 0.000453919 -0.002086764 4 6 -0.000343270 -0.000365257 -0.000393543 5 1 0.000109855 0.000007933 0.000161575 6 1 -0.000161354 0.000093504 -0.000389211 7 1 0.000018238 -0.000016200 -0.000087781 8 35 -0.008130095 0.001437143 0.002414444 9 35 0.010833871 0.001934314 -0.002175356 10 1 -0.000131318 -0.000350099 0.000049668 ------------------------------------------------------------------- Cartesian Forces: Max 0.010833871 RMS 0.002689344 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 = 0.000000007 at pt 26 Maximum DWI gradient std dev = 0.002750119 at pt 71 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 8.33518 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127896 1.701073 -0.392836 2 6 0 0.833066 0.984163 0.483700 3 6 0 -2.123269 1.174668 0.250144 4 6 0 -1.217966 2.132462 0.034746 5 1 0 0.380429 1.834804 -1.444403 6 1 0 -3.148906 1.316674 0.566802 7 1 0 -1.419954 3.196058 0.153447 8 35 0 -1.680704 -0.675351 -0.039671 9 35 0 2.088212 -0.328915 -0.028033 10 1 0 0.619742 0.941987 1.551704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333994 0.000000 3 C 2.399639 2.971659 0.000000 4 C 1.476573 2.393090 1.335417 0.000000 5 H 1.089701 2.155470 3.094474 2.198033 0.000000 6 H 3.436001 3.996695 1.082761 2.162666 4.095071 7 H 2.220190 3.174531 2.142433 1.089094 2.765414 8 Br 3.007183 3.057277 1.924169 2.846660 3.538702 9 Br 2.845483 1.887177 4.480482 4.122272 3.099081 10 H 2.144612 1.089917 3.045047 2.663749 3.135450 6 7 8 9 10 6 H 0.000000 7 H 2.586932 0.000000 8 Br 2.547860 3.884982 0.000000 9 Br 5.521703 4.976505 3.784822 0.000000 10 H 3.913200 3.346090 3.231146 2.503431 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6894832 0.7528577 0.6026892 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8161170236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000209 -0.000280 -0.000119 Rot= 1.000000 -0.000040 0.000106 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.659456389577E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=9.41D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.11D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.93D-04 Max=3.20D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.34D-04 Max=8.06D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.88D-05 Max=2.10D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.64D-06 Max=4.13D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.02D-06 Max=5.32D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.44D-07 Max=1.19D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=5.71D-08 Max=3.01D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.41D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.77D-09 Max=2.15D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110894 -0.000919900 0.001334813 2 6 -0.000677951 -0.002114535 0.000957529 3 6 -0.001343363 0.000425870 -0.001930874 4 6 -0.000245816 -0.000347973 -0.000395066 5 1 0.000119774 0.000027582 0.000159208 6 1 -0.000139999 0.000091441 -0.000358041 7 1 0.000021800 -0.000015813 -0.000085315 8 35 -0.008227094 0.001158039 0.002286420 9 35 0.010519177 0.002043908 -0.002003758 10 1 -0.000137425 -0.000348618 0.000035085 ------------------------------------------------------------------- Cartesian Forces: Max 0.010519177 RMS 0.002633031 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 = 0.000000006 at pt 26 Maximum DWI gradient std dev = 0.002855200 at pt 71 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 8.51637 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128490 1.697556 -0.387627 2 6 0 0.830364 0.975662 0.487359 3 6 0 -2.128377 1.176275 0.242594 4 6 0 -1.218730 2.131151 0.033139 5 1 0 0.386516 1.836650 -1.437394 6 1 0 -3.156251 1.321170 0.550496 7 1 0 -1.418878 3.195450 0.149409 8 35 0 -1.685809 -0.674715 -0.038297 9 35 0 2.094622 -0.327627 -0.029223 10 1 0 0.612732 0.925180 1.554035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333926 0.000000 3 C 2.400492 2.975618 0.000000 4 C 1.476500 2.395883 1.335334 0.000000 5 H 1.089924 2.154756 3.095665 2.196819 0.000000 6 H 3.436752 4.002057 1.082738 2.162802 4.094950 7 H 2.219559 3.178169 2.142228 1.089179 2.761110 8 Br 3.006889 3.054698 1.923780 2.845373 3.543862 9 Br 2.845259 1.887794 4.491027 4.126473 3.095912 10 H 2.145019 1.089821 3.049033 2.668659 3.135378 6 7 8 9 10 6 H 0.000000 7 H 2.586940 0.000000 8 Br 2.548026 3.883898 0.000000 9 Br 5.534101 4.978821 3.796342 0.000000 10 H 3.920348 3.354778 3.221564 2.504441 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6980794 0.7487806 0.6003832 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.7864807007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000184 -0.000272 -0.000121 Rot= 1.000000 -0.000046 0.000104 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.655892466013E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=9.46D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.10D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.90D-04 Max=3.19D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.34D-04 Max=8.03D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.88D-05 Max=2.09D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.63D-06 Max=4.11D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.01D-06 Max=5.29D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.40D-07 Max=1.20D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=5.59D-08 Max=2.94D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.39D-08 Max=6.59D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=2.16D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178891 -0.000821745 0.001237322 2 6 -0.000663856 -0.002064099 0.000851566 3 6 -0.001172949 0.000400201 -0.001785897 4 6 -0.000160426 -0.000332359 -0.000392070 5 1 0.000127312 0.000044046 0.000157018 6 1 -0.000121345 0.000089420 -0.000329361 7 1 0.000024956 -0.000015451 -0.000082391 8 35 -0.008295741 0.000913713 0.002164014 9 35 0.010224754 0.002131986 -0.001841342 10 1 -0.000141596 -0.000345713 0.000021140 ------------------------------------------------------------------- Cartesian Forces: Max 0.010224754 RMS 0.002580828 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 = 0.000000006 at pt 26 Maximum DWI gradient std dev = 0.003009587 at pt 71 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 8.69757 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129356 1.694313 -0.382642 2 6 0 0.827644 0.967090 0.490704 3 6 0 -2.132983 1.177839 0.235384 4 6 0 -1.219193 2.129852 0.031502 5 1 0 0.393146 1.839330 -1.430381 6 1 0 -3.162872 1.325706 0.534990 7 1 0 -1.417613 3.194828 0.145391 8 35 0 -1.691117 -0.674204 -0.036954 9 35 0 2.101062 -0.326246 -0.030351 10 1 0 0.605305 0.907980 1.555884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333864 0.000000 3 C 2.401433 2.979080 0.000000 4 C 1.476412 2.398421 1.335257 0.000000 5 H 1.090125 2.154103 3.097366 2.195710 0.000000 6 H 3.437540 4.006843 1.082728 2.162878 4.095334 7 H 2.218891 3.181704 2.141985 1.089273 2.756680 8 Br 3.007240 3.052282 1.923402 2.844315 3.550161 9 Br 2.845065 1.888335 4.501113 4.130416 3.093021 10 H 2.145398 1.089742 3.052010 2.673107 3.135316 6 7 8 9 10 6 H 0.000000 7 H 2.586761 0.000000 8 Br 2.548102 3.882971 0.000000 9 Br 5.545949 4.980956 3.808114 0.000000 10 H 3.926305 3.363237 3.211540 2.505344 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7062761 0.7447100 0.5980531 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.7568194575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000160 -0.000265 -0.000123 Rot= 1.000000 -0.000052 0.000101 0.000020 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.652441850386E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=9.51D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.09D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.87D-04 Max=3.18D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.34D-04 Max=8.01D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.88D-05 Max=2.08D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.63D-06 Max=4.08D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.01D-06 Max=5.26D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.37D-07 Max=1.20D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=5.47D-08 Max=2.87D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.36D-08 Max=6.51D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.73D-09 Max=2.15D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235218 -0.000736828 0.001146804 2 6 -0.000647140 -0.002012693 0.000750791 3 6 -0.001023931 0.000376656 -0.001651282 4 6 -0.000086409 -0.000318582 -0.000385592 5 1 0.000132701 0.000057461 0.000154896 6 1 -0.000105099 0.000087419 -0.000303009 7 1 0.000027719 -0.000015134 -0.000079179 8 35 -0.008338245 0.000702385 0.002047071 9 35 0.009949168 0.002200826 -0.001688534 10 1 -0.000143982 -0.000341510 0.000008035 ------------------------------------------------------------------- Cartesian Forces: Max 0.009949168 RMS 0.002531880 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 = 0.000000005 at pt 17 Maximum DWI gradient std dev = 0.003202604 at pt 72 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 8.87877 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130459 1.691315 -0.377881 2 6 0 0.824926 0.958474 0.493730 3 6 0 -2.137129 1.179359 0.228513 4 6 0 -1.219380 2.128563 0.029852 5 1 0 0.400230 1.842737 -1.423376 6 1 0 -3.168827 1.330271 0.520275 7 1 0 -1.416172 3.194191 0.141417 8 35 0 -1.696608 -0.673805 -0.035645 9 35 0 2.107523 -0.324784 -0.031416 10 1 0 0.597545 0.890479 1.557251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333808 0.000000 3 C 2.402451 2.982096 0.000000 4 C 1.476312 2.400724 1.335185 0.000000 5 H 1.090305 2.153505 3.099516 2.194699 0.000000 6 H 3.438361 4.011109 1.082728 2.162899 4.096166 7 H 2.218192 3.185133 2.141708 1.089375 2.752149 8 Br 3.008171 3.050034 1.923033 2.843467 3.557459 9 Br 2.844903 1.888806 4.510774 4.134120 3.090396 10 H 2.145749 1.089679 3.054085 2.677128 3.135261 6 7 8 9 10 6 H 0.000000 7 H 2.586413 0.000000 8 Br 2.548097 3.882189 0.000000 9 Br 5.557288 4.982919 3.820111 0.000000 10 H 3.931195 3.371458 3.201162 2.506145 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7141045 0.7406500 0.5957032 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.7271317316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000137 -0.000259 -0.000124 Rot= 1.000000 -0.000057 0.000098 0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.649094010238E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=9.53D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.09D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.84D-04 Max=3.17D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.34D-04 Max=8.00D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.88D-05 Max=2.07D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.62D-06 Max=4.06D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.01D-06 Max=5.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.34D-07 Max=1.20D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=5.36D-08 Max=2.80D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.34D-08 Max=6.45D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=2.15D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280868 -0.000664476 0.001063070 2 6 -0.000627969 -0.001960587 0.000655892 3 6 -0.000894321 0.000354994 -0.001526472 4 6 -0.000022899 -0.000306711 -0.000376438 5 1 0.000136170 0.000068011 0.000152728 6 1 -0.000090997 0.000085433 -0.000278823 7 1 0.000030118 -0.000014879 -0.000075798 8 35 -0.008357086 0.000521681 0.001935381 9 35 0.009690848 0.002252672 -0.001545472 10 1 -0.000144733 -0.000336138 -0.000004069 ------------------------------------------------------------------- Cartesian Forces: Max 0.009690848 RMS 0.002485465 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 = 0.000000005 at pt 25 Maximum DWI gradient std dev = 0.003417255 at pt 72 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 9.05997 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131769 1.688529 -0.373340 2 6 0 0.822225 0.949837 0.496438 3 6 0 -2.140858 1.180837 0.221978 4 6 0 -1.219317 2.127280 0.028201 5 1 0 0.407681 1.846759 -1.416390 6 1 0 -3.174175 1.334857 0.506330 7 1 0 -1.414564 3.193538 0.137508 8 35 0 -1.702263 -0.673508 -0.034372 9 35 0 2.114003 -0.323249 -0.032419 10 1 0 0.589538 0.872762 1.558139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333757 0.000000 3 C 2.403536 2.984719 0.000000 4 C 1.476201 2.402813 1.335118 0.000000 5 H 1.090467 2.152957 3.102055 2.193777 0.000000 6 H 3.439210 4.014915 1.082739 2.162871 4.097388 7 H 2.217467 3.188455 2.141401 1.089484 2.747542 8 Br 3.009617 3.047958 1.922674 2.842809 3.565611 9 Br 2.844773 1.889214 4.520048 4.137607 3.088017 10 H 2.146075 1.089630 3.055371 2.680761 3.135213 6 7 8 9 10 6 H 0.000000 7 H 2.585914 0.000000 8 Br 2.548021 3.881540 0.000000 9 Br 5.568159 4.984722 3.832306 0.000000 10 H 3.935145 3.379440 3.190516 2.506853 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7216025 0.7366035 0.5933372 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.6974133876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000117 -0.000253 -0.000125 Rot= 1.000000 -0.000062 0.000094 0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.645840337004E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.54D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.08D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.81D-04 Max=3.16D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=7.98D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.88D-05 Max=2.06D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.62D-06 Max=4.03D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.01D-06 Max=5.20D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.31D-07 Max=1.20D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=5.25D-08 Max=2.73D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.31D-08 Max=6.39D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.69D-09 Max=2.15D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316880 -0.000603824 0.000985784 2 6 -0.000606453 -0.001907957 0.000567322 3 6 -0.000782126 0.000335013 -0.001410874 4 6 0.000031065 -0.000296732 -0.000365235 5 1 0.000137944 0.000075916 0.000150411 6 1 -0.000078782 0.000083456 -0.000256639 7 1 0.000032193 -0.000014695 -0.000072330 8 35 -0.008354863 0.000368861 0.001828689 9 35 0.009448153 0.002289681 -0.001412069 10 1 -0.000144011 -0.000329719 -0.000015059 ------------------------------------------------------------------- Cartesian Forces: Max 0.009448153 RMS 0.002440999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 25 Maximum DWI gradient std dev = 0.003636196 at pt 71 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 9.24118 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133251 1.685924 -0.369013 2 6 0 0.819558 0.941200 0.498831 3 6 0 -2.144212 1.182274 0.215771 4 6 0 -1.219031 2.125997 0.026561 5 1 0 0.415414 1.851284 -1.409433 6 1 0 -3.178973 1.339455 0.493130 7 1 0 -1.412803 3.192864 0.133679 8 35 0 -1.708067 -0.673300 -0.033137 9 35 0 2.120497 -0.321652 -0.033360 10 1 0 0.581364 0.854910 1.558563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333711 0.000000 3 C 2.404678 2.987000 0.000000 4 C 1.476080 2.404710 1.335055 0.000000 5 H 1.090611 2.152453 3.104923 2.192934 0.000000 6 H 3.440081 4.018319 1.082758 2.162800 4.098943 7 H 2.216721 3.191671 2.141068 1.089599 2.742884 8 Br 3.011511 3.046060 1.922324 2.842320 3.574477 9 Br 2.844674 1.889567 4.528973 4.140897 3.085860 10 H 2.146378 1.089593 3.055981 2.684048 3.135171 6 7 8 9 10 6 H 0.000000 7 H 2.585282 0.000000 8 Br 2.547882 3.881009 0.000000 9 Br 5.578606 4.986375 3.844679 0.000000 10 H 3.938282 3.387185 3.179690 2.507478 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7288116 0.7325723 0.5909581 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.6676559710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000098 -0.000247 -0.000125 Rot= 1.000000 -0.000065 0.000091 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.642673882298E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.54D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.07D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.78D-04 Max=3.15D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=7.98D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.88D-05 Max=2.05D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.61D-06 Max=4.01D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.01D-06 Max=5.17D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.28D-07 Max=1.21D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=5.14D-08 Max=2.67D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.29D-08 Max=6.33D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=2.14D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344313 -0.000553879 0.000914511 2 6 -0.000582712 -0.001854897 0.000485318 3 6 -0.000685405 0.000316528 -0.001303888 4 6 0.000076485 -0.000288577 -0.000352466 5 1 0.000138237 0.000081419 0.000147853 6 1 -0.000068221 0.000081489 -0.000236296 7 1 0.000033982 -0.000014587 -0.000068826 8 35 -0.008334161 0.000241020 0.001726714 9 35 0.009219455 0.002313862 -0.001288056 10 1 -0.000141973 -0.000322379 -0.000024866 ------------------------------------------------------------------- Cartesian Forces: Max 0.009219455 RMS 0.002398025 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 = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.003844326 at pt 71 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 9.42239 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134877 1.683464 -0.364894 2 6 0 0.816941 0.932580 0.500920 3 6 0 -2.147233 1.183670 0.209884 4 6 0 -1.218548 2.124710 0.024943 5 1 0 0.423353 1.856201 -1.402516 6 1 0 -3.183276 1.344059 0.480645 7 1 0 -1.410897 3.192168 0.129943 8 35 0 -1.714003 -0.673169 -0.031939 9 35 0 2.127005 -0.319998 -0.034241 10 1 0 0.573102 0.836997 1.558541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333669 0.000000 3 C 2.405866 2.988993 0.000000 4 C 1.475951 2.406438 1.334997 0.000000 5 H 1.090741 2.151988 3.108061 2.192162 0.000000 6 H 3.440970 4.021376 1.082784 2.162692 4.100775 7 H 2.215957 3.194780 2.140711 1.089720 2.738195 8 Br 3.013791 3.044347 1.921983 2.841978 3.583920 9 Br 2.844603 1.889872 4.537591 4.144011 3.083901 10 H 2.146660 1.089567 3.056024 2.687031 3.135133 6 7 8 9 10 6 H 0.000000 7 H 2.584536 0.000000 8 Br 2.547688 3.880581 0.000000 9 Br 5.588674 4.987887 3.857211 0.000000 10 H 3.940730 3.394698 3.168766 2.508028 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7357748 0.7285568 0.5885685 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.6378461887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000081 -0.000242 -0.000125 Rot= 1.000000 -0.000068 0.000087 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.639589077478E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.51D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.07D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.75D-04 Max=3.14D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=7.98D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.88D-05 Max=2.05D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.61D-06 Max=4.02D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.01D-06 Max=5.14D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.26D-07 Max=1.21D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=5.04D-08 Max=2.61D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.26D-08 Max=6.25D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.65D-09 Max=2.14D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364201 -0.000513583 0.000848748 2 6 -0.000556872 -0.001801483 0.000409958 3 6 -0.000602312 0.000299376 -0.001204890 4 6 0.000114353 -0.000282132 -0.000338510 5 1 0.000137254 0.000084776 0.000144981 6 1 -0.000059098 0.000079536 -0.000217631 7 1 0.000035526 -0.000014553 -0.000065320 8 35 -0.008297452 0.000135244 0.001629165 9 35 0.009003184 0.002327056 -0.001173043 10 1 -0.000138782 -0.000314237 -0.000033458 ------------------------------------------------------------------- Cartesian Forces: Max 0.009003184 RMS 0.002356194 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 = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.004029443 at pt 71 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 9.60361 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136620 1.681117 -0.360973 2 6 0 0.814389 0.923995 0.502718 3 6 0 -2.149962 1.185027 0.204304 4 6 0 -1.217890 2.123412 0.023354 5 1 0 0.431425 1.861404 -1.395650 6 1 0 -3.187138 1.348665 0.468842 7 1 0 -1.408854 3.191445 0.126309 8 35 0 -1.720060 -0.673105 -0.030781 9 35 0 2.133526 -0.318296 -0.035063 10 1 0 0.564824 0.819090 1.558098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333629 0.000000 3 C 2.407093 2.990746 0.000000 4 C 1.475815 2.408018 1.334941 0.000000 5 H 1.090858 2.151557 3.111414 2.191452 0.000000 6 H 3.441872 4.024141 1.082817 2.162552 4.102832 7 H 2.215181 3.197785 2.140336 1.089845 2.733495 8 Br 3.016396 3.042824 1.921649 2.841762 3.593813 9 Br 2.844557 1.890137 4.545937 4.146968 3.082115 10 H 2.146924 1.089548 3.055606 2.689752 3.135098 6 7 8 9 10 6 H 0.000000 7 H 2.583691 0.000000 8 Br 2.547448 3.880241 0.000000 9 Br 5.598405 4.989267 3.869888 0.000000 10 H 3.942607 3.401984 3.157828 2.508513 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7425346 0.7245569 0.5861703 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.6079662848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000066 -0.000238 -0.000125 Rot= 1.000000 -0.000071 0.000084 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.636581460794E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.47D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.06D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.72D-04 Max=3.14D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=7.98D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.88D-05 Max=2.04D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.60D-06 Max=4.03D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.01D-06 Max=5.11D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.24D-07 Max=1.21D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.94D-08 Max=2.55D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.24D-08 Max=6.18D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=2.13D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377538 -0.000481858 0.000787971 2 6 -0.000529112 -0.001747781 0.000341179 3 6 -0.000531124 0.000283408 -0.001113256 4 6 0.000145619 -0.000277251 -0.000323676 5 1 0.000135185 0.000086244 0.000141745 6 1 -0.000051224 0.000077599 -0.000200492 7 1 0.000036863 -0.000014590 -0.000061833 8 35 -0.008247018 0.000048733 0.001535762 9 35 0.008797876 0.002330913 -0.001066559 10 1 -0.000134602 -0.000305417 -0.000040840 ------------------------------------------------------------------- Cartesian Forces: Max 0.008797876 RMS 0.002315254 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 = 0.000000004 at pt 24 Maximum DWI gradient std dev = 0.004183178 at pt 71 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 9.78482 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138453 1.678851 -0.357242 2 6 0 0.811916 0.915458 0.504238 3 6 0 -2.152433 1.186346 0.199020 4 6 0 -1.217080 2.122099 0.021800 5 1 0 0.439567 1.866796 -1.388847 6 1 0 -3.190606 1.353267 0.457689 7 1 0 -1.406683 3.190693 0.122786 8 35 0 -1.726227 -0.673098 -0.029663 9 35 0 2.140060 -0.316552 -0.035830 10 1 0 0.556596 0.801250 1.557262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333593 0.000000 3 C 2.408350 2.992308 0.000000 4 C 1.475673 2.409472 1.334888 0.000000 5 H 1.090964 2.151153 3.114931 2.190795 0.000000 6 H 3.442782 4.026665 1.082855 2.162384 4.105065 7 H 2.214394 3.200685 2.139944 1.089973 2.728805 8 Br 3.019271 3.041501 1.921322 2.841655 3.604039 9 Br 2.844533 1.890367 4.554048 4.149786 3.080477 10 H 2.147173 1.089537 3.054826 2.692250 3.135067 6 7 8 9 10 6 H 0.000000 7 H 2.582765 0.000000 8 Br 2.547170 3.879978 0.000000 9 Br 5.607839 4.990522 3.882697 0.000000 10 H 3.944021 3.409050 3.146953 2.508940 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7491319 0.7205720 0.5837651 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.5779951249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000052 -0.000235 -0.000125 Rot= 1.000000 -0.000072 0.000080 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.633647428156E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.41D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.05D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.70D-04 Max=3.13D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=7.98D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.88D-05 Max=2.03D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.60D-06 Max=4.04D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.01D-06 Max=5.08D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.23D-07 Max=1.21D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.85D-08 Max=2.49D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.21D-08 Max=6.10D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.61D-09 Max=2.12D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385255 -0.000457644 0.000731647 2 6 -0.000499648 -0.001693877 0.000278820 3 6 -0.000470263 0.000268503 -0.001028379 4 6 0.000171163 -0.000273778 -0.000308208 5 1 0.000132210 0.000086078 0.000138114 6 1 -0.000044427 0.000075685 -0.000184730 7 1 0.000038023 -0.000014694 -0.000058380 8 35 -0.008184910 -0.000021138 0.001446248 9 35 0.008602194 0.002326903 -0.000968088 10 1 -0.000129596 -0.000296038 -0.000047044 ------------------------------------------------------------------- Cartesian Forces: Max 0.008602194 RMS 0.002275021 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 = 0.000000004 at pt 24 Maximum DWI gradient std dev = 0.004300351 at pt 71 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 9.96604 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140355 1.676635 -0.353693 2 6 0 0.809536 0.906982 0.505499 3 6 0 -2.154681 1.187628 0.194019 4 6 0 -1.216136 2.120763 0.020289 5 1 0 0.447718 1.872284 -1.382121 6 1 0 -3.193724 1.357864 0.447155 7 1 0 -1.404389 3.189908 0.119382 8 35 0 -1.732494 -0.673138 -0.028584 9 35 0 2.146608 -0.314770 -0.036542 10 1 0 0.548478 0.783533 1.556064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333558 0.000000 3 C 2.409628 2.993721 0.000000 4 C 1.475527 2.410818 1.334837 0.000000 5 H 1.091061 2.150774 3.118566 2.190184 0.000000 6 H 3.443698 4.028994 1.082898 2.162194 4.107430 7 H 2.213601 3.203483 2.139540 1.090105 2.724141 8 Br 3.022365 3.040385 1.921001 2.841637 3.614493 9 Br 2.844526 1.890568 4.561957 4.152481 3.078963 10 H 2.147409 1.089531 3.053773 2.694560 3.135037 6 7 8 9 10 6 H 0.000000 7 H 2.581771 0.000000 8 Br 2.546859 3.879777 0.000000 9 Br 5.617011 4.991659 3.895628 0.000000 10 H 3.945074 3.415901 3.136213 2.509319 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7556047 0.7166010 0.5813541 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.5479096246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000039 -0.000233 -0.000124 Rot= 1.000000 -0.000073 0.000076 0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.630784016398E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.34D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.05D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.67D-04 Max=3.12D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=7.99D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.88D-05 Max=2.03D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.60D-06 Max=4.04D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.01D-06 Max=5.06D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.22D-07 Max=1.21D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.76D-08 Max=2.48D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.19D-08 Max=6.02D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.59D-09 Max=2.11D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388213 -0.000439913 0.000679274 2 6 -0.000468753 -0.001639897 0.000222629 3 6 -0.000418301 0.000254550 -0.000949664 4 6 0.000191792 -0.000271537 -0.000292328 5 1 0.000128493 0.000084528 0.000134080 6 1 -0.000038557 0.000073795 -0.000170207 7 1 0.000039036 -0.000014857 -0.000054971 8 35 -0.008112939 -0.000076761 0.001360406 9 35 0.008414940 0.002316314 -0.000877093 10 1 -0.000123923 -0.000286221 -0.000052126 ------------------------------------------------------------------- Cartesian Forces: Max 0.008414940 RMS 0.002235369 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 = 0.000000003 at pt 24 Maximum DWI gradient std dev = 0.004378299 at pt 71 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 10.14726 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142307 1.674442 -0.350319 2 6 0 0.807261 0.898579 0.506515 3 6 0 -2.156735 1.188875 0.189289 4 6 0 -1.215076 2.119401 0.018824 5 1 0 0.455828 1.877786 -1.375485 6 1 0 -3.196531 1.362452 0.437209 7 1 0 -1.401976 3.189085 0.116102 8 35 0 -1.738853 -0.673219 -0.027545 9 35 0 2.153171 -0.312955 -0.037203 10 1 0 0.540523 0.765986 1.554534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333526 0.000000 3 C 2.410923 2.995025 0.000000 4 C 1.475378 2.412072 1.334789 0.000000 5 H 1.091152 2.150413 3.122276 2.189611 0.000000 6 H 3.444616 4.031170 1.082944 2.161986 4.109886 7 H 2.212804 3.206177 2.139126 1.090238 2.719518 8 Br 3.025634 3.039485 1.920686 2.841693 3.625079 9 Br 2.844532 1.890745 4.569692 4.155067 3.077551 10 H 2.147634 1.089529 3.052528 2.696713 3.135010 6 7 8 9 10 6 H 0.000000 7 H 2.580722 0.000000 8 Br 2.546522 3.879628 0.000000 9 Br 5.625955 4.992681 3.908675 0.000000 10 H 3.945853 3.422543 3.125674 2.509656 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7619880 0.7126430 0.5789384 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.5176864064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000028 -0.000231 -0.000123 Rot= 1.000000 -0.000074 0.000072 0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.627988722826E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.25D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.04D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.64D-04 Max=3.11D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=8.04D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.88D-05 Max=2.02D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.59D-06 Max=4.05D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.00D-06 Max=5.03D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.22D-07 Max=1.21D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.67D-08 Max=2.49D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.16D-08 Max=5.94D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.58D-09 Max=2.09D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387201 -0.000427691 0.000630386 2 6 -0.000436751 -0.001585995 0.000172285 3 6 -0.000373964 0.000241452 -0.000876556 4 6 0.000208227 -0.000270357 -0.000276220 5 1 0.000124186 0.000081830 0.000129653 6 1 -0.000033482 0.000071936 -0.000156794 7 1 0.000039924 -0.000015071 -0.000051615 8 35 -0.008032662 -0.000120284 0.001278060 9 35 0.008235059 0.002300268 -0.000793038 10 1 -0.000117739 -0.000276088 -0.000056161 ------------------------------------------------------------------- Cartesian Forces: Max 0.008235059 RMS 0.002196214 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 = 0.000000003 at pt 24 Maximum DWI gradient std dev = 0.004416769 at pt 71 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 10.32848 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144290 1.672249 -0.347113 2 6 0 0.805101 0.890260 0.507304 3 6 0 -2.158622 1.190087 0.184820 4 6 0 -1.213914 2.118007 0.017409 5 1 0 0.463851 1.883229 -1.368957 6 1 0 -3.199062 1.367030 0.427825 7 1 0 -1.399449 3.188223 0.112952 8 35 0 -1.745299 -0.673332 -0.026546 9 35 0 2.159751 -0.311111 -0.037814 10 1 0 0.532777 0.748651 1.552704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333494 0.000000 3 C 2.412227 2.996255 0.000000 4 C 1.475227 2.413251 1.334741 0.000000 5 H 1.091236 2.150069 3.126025 2.189070 0.000000 6 H 3.445532 4.033230 1.082993 2.161763 4.112398 7 H 2.212006 3.208768 2.138704 1.090373 2.714950 8 Br 3.029036 3.038808 1.920376 2.841808 3.635714 9 Br 2.844549 1.890905 4.577281 4.157556 3.076222 10 H 2.147850 1.089530 3.051164 2.698739 3.134983 6 7 8 9 10 6 H 0.000000 7 H 2.579631 0.000000 8 Br 2.546165 3.879520 0.000000 9 Br 5.634700 4.993593 3.921829 0.000000 10 H 3.946437 3.428978 3.115397 2.509958 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7683134 0.7086968 0.5765189 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.4873033385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000017 -0.000230 -0.000121 Rot= 1.000000 -0.000074 0.000069 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.625259361274E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.15D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.04D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.61D-04 Max=3.11D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=8.12D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.89D-05 Max=2.01D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.59D-06 Max=4.06D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.00D-06 Max=5.01D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.21D-07 Max=1.20D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.59D-08 Max=2.50D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=5.85D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=2.08D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382932 -0.000420064 0.000584569 2 6 -0.000403996 -0.001532371 0.000127421 3 6 -0.000336122 0.000229129 -0.000808538 4 6 0.000221107 -0.000270059 -0.000260056 5 1 0.000119430 0.000078209 0.000124862 6 1 -0.000029085 0.000070111 -0.000144375 7 1 0.000040704 -0.000015329 -0.000048323 8 35 -0.007945410 -0.000153605 0.001199082 9 35 0.008061634 0.002279735 -0.000715404 10 1 -0.000111193 -0.000265754 -0.000059238 ------------------------------------------------------------------- Cartesian Forces: Max 0.008061634 RMS 0.002157501 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 = 0.000000003 at pt 23 Maximum DWI gradient std dev = 0.004417078 at pt 71 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 10.50970 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146291 1.670032 -0.344072 2 6 0 0.803066 0.882032 0.507883 3 6 0 -2.160364 1.191266 0.180600 4 6 0 -1.212664 2.116576 0.016049 5 1 0 0.471748 1.888546 -1.362551 6 1 0 -3.201346 1.371597 0.418977 7 1 0 -1.396811 3.187317 0.109935 8 35 0 -1.751825 -0.673472 -0.025587 9 35 0 2.166347 -0.309241 -0.038379 10 1 0 0.525278 0.731566 1.550607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333464 0.000000 3 C 2.413536 2.997442 0.000000 4 C 1.475075 2.414367 1.334695 0.000000 5 H 1.091316 2.149737 3.129781 2.188556 0.000000 6 H 3.446445 4.035207 1.083045 2.161528 4.114937 7 H 2.211208 3.211255 2.138277 1.090510 2.710449 8 Br 3.032539 3.038363 1.920069 2.841970 3.646325 9 Br 2.844573 1.891049 4.584746 4.159960 3.074958 10 H 2.148059 1.089532 3.049741 2.700660 3.134958 6 7 8 9 10 6 H 0.000000 7 H 2.578506 0.000000 8 Br 2.545791 3.879445 0.000000 9 Br 5.643272 4.994398 3.935086 0.000000 10 H 3.946892 3.435211 3.105434 2.510231 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7746088 0.7047617 0.5740964 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.4567409695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= -0.000007 -0.000229 -0.000120 Rot= 1.000000 -0.000074 0.000065 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.622593952394E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.04D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.03D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.59D-04 Max=3.10D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=8.19D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.89D-05 Max=2.01D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.59D-06 Max=4.06D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.00D-06 Max=4.98D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.21D-07 Max=1.20D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.51D-08 Max=2.51D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.12D-08 Max=5.76D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.54D-09 Max=2.07D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376046 -0.000416186 0.000541464 2 6 -0.000370872 -0.001479249 0.000087629 3 6 -0.000303785 0.000217514 -0.000745144 4 6 0.000230990 -0.000270479 -0.000243989 5 1 0.000114350 0.000073873 0.000119751 6 1 -0.000025268 0.000068321 -0.000132847 7 1 0.000041387 -0.000015620 -0.000045102 8 35 -0.007852300 -0.000178393 0.001123389 9 35 0.007893875 0.002255551 -0.000643693 10 1 -0.000104423 -0.000255332 -0.000061458 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893875 RMS 0.002119193 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.004382043 at pt 71 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 10.69092 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148297 1.667774 -0.341190 2 6 0 0.801164 0.873903 0.508268 3 6 0 -2.161981 1.192412 0.176620 4 6 0 -1.211337 2.115105 0.014744 5 1 0 0.479486 1.893684 -1.356285 6 1 0 -3.203411 1.376151 0.410644 7 1 0 -1.394064 3.186365 0.107057 8 35 0 -1.758426 -0.673633 -0.024668 9 35 0 2.172961 -0.307349 -0.038898 10 1 0 0.518059 0.714759 1.548273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333434 0.000000 3 C 2.414846 2.998611 0.000000 4 C 1.474923 2.415431 1.334650 0.000000 5 H 1.091393 2.149415 3.133517 2.188065 0.000000 6 H 3.447353 4.037128 1.083099 2.161284 4.117476 7 H 2.210412 3.213639 2.137846 1.090647 2.706027 8 Br 3.036110 3.038156 1.919765 2.842168 3.656852 9 Br 2.844601 1.891183 4.592108 4.162286 3.073745 10 H 2.148262 1.089534 3.048311 2.702497 3.134933 6 7 8 9 10 6 H 0.000000 7 H 2.577359 0.000000 8 Br 2.545406 3.879394 0.000000 9 Br 5.651693 4.995098 3.948439 0.000000 10 H 3.947275 3.441243 3.095830 2.510481 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7808991 0.7008371 0.5716719 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.4259835877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000002 -0.000229 -0.000118 Rot= 1.000000 -0.000073 0.000062 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.619990644752E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.92D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.02D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.56D-04 Max=3.09D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=8.26D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.89D-05 Max=2.00D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.58D-06 Max=4.07D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.00D-06 Max=4.95D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.20D-07 Max=1.20D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.44D-08 Max=2.51D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.09D-08 Max=5.67D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=2.05D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367111 -0.000415284 0.000500777 2 6 -0.000337764 -0.001426875 0.000052479 3 6 -0.000276090 0.000206547 -0.000685951 4 6 0.000238362 -0.000271448 -0.000228161 5 1 0.000109059 0.000069013 0.000114375 6 1 -0.000021943 0.000066569 -0.000122120 7 1 0.000041985 -0.000015937 -0.000041965 8 35 -0.007754269 -0.000196089 0.001050932 9 35 0.007731106 0.002228432 -0.000577442 10 1 -0.000097557 -0.000244928 -0.000062925 ------------------------------------------------------------------- Cartesian Forces: Max 0.007754269 RMS 0.002081270 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.004315341 at pt 71 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 10.87214 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150296 1.665459 -0.338463 2 6 0 0.799401 0.865880 0.508475 3 6 0 -2.163492 1.193527 0.172873 4 6 0 -1.209943 2.113590 0.013497 5 1 0 0.487036 1.898596 -1.350172 6 1 0 -3.205279 1.380692 0.402806 7 1 0 -1.391212 3.185365 0.104319 8 35 0 -1.765097 -0.673810 -0.023789 9 35 0 2.179593 -0.305435 -0.039375 10 1 0 0.511143 0.698255 1.545731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333404 0.000000 3 C 2.416153 2.999785 0.000000 4 C 1.474771 2.416453 1.334605 0.000000 5 H 1.091468 2.149102 3.137210 2.187591 0.000000 6 H 3.448254 4.039017 1.083154 2.161034 4.119994 7 H 2.209619 3.215919 2.137413 1.090784 2.701691 8 Br 3.039725 3.038190 1.919464 2.842391 3.667243 9 Br 2.844631 1.891309 4.599382 4.164545 3.072571 10 H 2.148460 1.089537 3.046917 2.704265 3.134909 6 7 8 9 10 6 H 0.000000 7 H 2.576195 0.000000 8 Br 2.545013 3.879360 0.000000 9 Br 5.659982 4.995696 3.961883 0.000000 10 H 3.947632 3.447077 3.086620 2.510712 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7872053 0.6969226 0.5692461 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.3950200371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000010 -0.000229 -0.000116 Rot= 1.000000 -0.000072 0.000058 0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.617447662320E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.79D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.02D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.54D-04 Max=3.09D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=8.33D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.89D-05 Max=2.00D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.58D-06 Max=4.07D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.00D-06 Max=4.92D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.20D-07 Max=1.19D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.36D-08 Max=2.51D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.07D-08 Max=5.57D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=2.03D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356627 -0.000416660 0.000462267 2 6 -0.000305050 -0.001375497 0.000021532 3 6 -0.000252291 0.000196179 -0.000630595 4 6 0.000243641 -0.000272818 -0.000212698 5 1 0.000103660 0.000063802 0.000108800 6 1 -0.000019036 0.000064858 -0.000112114 7 1 0.000042501 -0.000016272 -0.000038924 8 35 -0.007652099 -0.000207943 0.000981697 9 35 0.007572754 0.002198988 -0.000516217 10 1 -0.000090707 -0.000234637 -0.000063747 ------------------------------------------------------------------- Cartesian Forces: Max 0.007652099 RMS 0.002043720 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 = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.004221538 at pt 71 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 11.05336 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152280 1.663073 -0.335890 2 6 0 0.797780 0.857967 0.508516 3 6 0 -2.164909 1.194611 0.169349 4 6 0 -1.208491 2.112029 0.012309 5 1 0 0.494378 1.903245 -1.344230 6 1 0 -3.206970 1.385220 0.395446 7 1 0 -1.388256 3.184315 0.101723 8 35 0 -1.771832 -0.674000 -0.022948 9 35 0 2.186242 -0.303504 -0.039810 10 1 0 0.504549 0.682072 1.543007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333374 0.000000 3 C 2.417455 3.000981 0.000000 4 C 1.474620 2.417440 1.334560 0.000000 5 H 1.091541 2.148796 3.140843 2.187133 0.000000 6 H 3.449147 4.040891 1.083210 2.160778 4.122475 7 H 2.208831 3.218094 2.136980 1.090921 2.697449 8 Br 3.043362 3.038468 1.919165 2.842631 3.677457 9 Br 2.844660 1.891429 4.606583 4.166741 3.071425 10 H 2.148653 1.089539 3.045593 2.705978 3.134885 6 7 8 9 10 6 H 0.000000 7 H 2.575022 0.000000 8 Br 2.544614 3.879339 0.000000 9 Br 5.668154 4.996194 3.975413 0.000000 10 H 3.947998 3.452713 3.077833 2.510929 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7935459 0.6930184 0.5668200 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.3638440955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000018 -0.000230 -0.000113 Rot= 1.000000 -0.000071 0.000054 0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.614963273632E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.66D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.01D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.51D-04 Max=3.08D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.39D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.89D-05 Max=1.99D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.58D-06 Max=4.07D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.00D-06 Max=4.89D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.19D-07 Max=1.19D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.30D-08 Max=2.51D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.05D-08 Max=5.47D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=2.01D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345031 -0.000419696 0.000425745 2 6 -0.000273076 -0.001325355 -0.000005650 3 6 -0.000231748 0.000186373 -0.000578763 4 6 0.000247183 -0.000274449 -0.000197709 5 1 0.000098237 0.000058391 0.000103095 6 1 -0.000016483 0.000063185 -0.000102764 7 1 0.000042941 -0.000016617 -0.000035988 8 35 -0.007546446 -0.000215025 0.000915687 9 35 0.007418332 0.002167741 -0.000459622 10 1 -0.000083971 -0.000224547 -0.000064031 ------------------------------------------------------------------- Cartesian Forces: Max 0.007546446 RMS 0.002006536 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 = 0.000000001 at pt 74 Maximum DWI gradient std dev = 0.004105700 at pt 71 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 11.23458 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154243 1.660606 -0.333468 2 6 0 0.796304 0.850167 0.508407 3 6 0 -2.166246 1.195665 0.166043 4 6 0 -1.206988 2.110419 0.011181 5 1 0 0.501495 1.907603 -1.338469 6 1 0 -3.208501 1.389732 0.388548 7 1 0 -1.385201 3.183213 0.099271 8 35 0 -1.778629 -0.674199 -0.022146 9 35 0 2.192909 -0.301556 -0.040207 10 1 0 0.498286 0.666221 1.540126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333345 0.000000 3 C 2.418749 3.002213 0.000000 4 C 1.474471 2.418398 1.334516 0.000000 5 H 1.091613 2.148496 3.144401 2.186688 0.000000 6 H 3.450032 4.042766 1.083266 2.160520 4.124906 7 H 2.208049 3.220164 2.136548 1.091058 2.693307 8 Br 3.047003 3.038990 1.918868 2.842882 3.687462 9 Br 2.844687 1.891547 4.613723 4.168880 3.070301 10 H 2.148842 1.089539 3.044363 2.707645 3.134861 6 7 8 9 10 6 H 0.000000 7 H 2.573845 0.000000 8 Br 2.544212 3.879324 0.000000 9 Br 5.676223 4.996593 3.989023 0.000000 10 H 3.948400 3.458155 3.069489 2.511133 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7999362 0.6891247 0.5643945 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.3324545257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000025 -0.000231 -0.000111 Rot= 1.000000 -0.000069 0.000051 0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612535777753E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.53D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.01D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.48D-04 Max=3.07D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.46D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.90D-05 Max=1.99D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.57D-06 Max=4.08D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.00D-06 Max=4.85D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.19D-07 Max=1.18D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.25D-08 Max=2.51D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.04D-08 Max=5.36D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=1.99D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332701 -0.000423846 0.000391080 2 6 -0.000242161 -0.001276666 -0.000029496 3 6 -0.000213919 0.000177084 -0.000530188 4 6 0.000249295 -0.000276219 -0.000183287 5 1 0.000092865 0.000052909 0.000097330 6 1 -0.000014229 0.000061554 -0.000094014 7 1 0.000043305 -0.000016965 -0.000033168 8 35 -0.007437860 -0.000218246 0.000852918 9 35 0.007267431 0.002135125 -0.000407300 10 1 -0.000077428 -0.000214730 -0.000063875 ------------------------------------------------------------------- Cartesian Forces: Max 0.007437860 RMS 0.001969714 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 = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003972805 at pt 71 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 11.41581 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156177 1.658051 -0.331195 2 6 0 0.794974 0.842481 0.508158 3 6 0 -2.167513 1.196689 0.162947 4 6 0 -1.205441 2.108759 0.010111 5 1 0 0.508375 1.911648 -1.332904 6 1 0 -3.209885 1.394230 0.382098 7 1 0 -1.382048 3.182058 0.096961 8 35 0 -1.785482 -0.674404 -0.021383 9 35 0 2.199592 -0.299594 -0.040566 10 1 0 0.492360 0.650709 1.537109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333315 0.000000 3 C 2.420035 3.003492 0.000000 4 C 1.474324 2.419332 1.334471 0.000000 5 H 1.091685 2.148200 3.147875 2.186254 0.000000 6 H 3.450908 4.044652 1.083323 2.160260 4.127277 7 H 2.207273 3.222131 2.136118 1.091194 2.689267 8 Br 3.050635 3.039754 1.918571 2.843139 3.697234 9 Br 2.844712 1.891662 4.620810 4.170969 3.069193 10 H 2.149027 1.089538 3.043245 2.709273 3.134836 6 7 8 9 10 6 H 0.000000 7 H 2.572668 0.000000 8 Br 2.543810 3.879313 0.000000 9 Br 5.684200 4.996895 4.002708 0.000000 10 H 3.948860 3.463403 3.061599 2.511329 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8063889 0.6852421 0.5619707 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.3008547965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000032 -0.000232 -0.000108 Rot= 1.000000 -0.000068 0.000048 0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610163502267E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.43D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.00D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.46D-04 Max=3.06D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.53D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.90D-05 Max=1.98D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.57D-06 Max=4.08D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.00D-06 Max=4.81D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.18D-07 Max=1.18D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.20D-08 Max=2.51D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 2 RMS=1.03D-08 Max=5.26D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.97D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319954 -0.000428649 0.000358167 2 6 -0.000212558 -0.001229625 -0.000050403 3 6 -0.000198339 0.000168288 -0.000484646 4 6 0.000250234 -0.000278016 -0.000169508 5 1 0.000087605 0.000047469 0.000091575 6 1 -0.000012229 0.000059962 -0.000085818 7 1 0.000043596 -0.000017309 -0.000030474 8 35 -0.007326818 -0.000218388 0.000793407 9 35 0.007119698 0.002101513 -0.000358924 10 1 -0.000071144 -0.000205246 -0.000063375 ------------------------------------------------------------------- Cartesian Forces: Max 0.007326818 RMS 0.001933251 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 = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003828094 at pt 71 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 11.59703 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158080 1.655403 -0.329068 2 6 0 0.793788 0.834910 0.507780 3 6 0 -2.168719 1.197685 0.160055 4 6 0 -1.203854 2.107049 0.009100 5 1 0 0.515012 1.915370 -1.327541 6 1 0 -3.211136 1.398711 0.376083 7 1 0 -1.378802 3.180851 0.094794 8 35 0 -1.792386 -0.674613 -0.020656 9 35 0 2.206291 -0.297618 -0.040888 10 1 0 0.486772 0.635540 1.533976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333284 0.000000 3 C 2.421310 3.004823 0.000000 4 C 1.474180 2.420246 1.334426 0.000000 5 H 1.091756 2.147908 3.151257 2.185829 0.000000 6 H 3.451774 4.046557 1.083380 2.160000 4.129582 7 H 2.206503 3.223994 2.135690 1.091330 2.685332 8 Br 3.054245 3.040757 1.918276 2.843395 3.706756 9 Br 2.844733 1.891778 4.627853 4.173010 3.068096 10 H 2.149208 1.089535 3.042253 2.710868 3.134812 6 7 8 9 10 6 H 0.000000 7 H 2.571496 0.000000 8 Br 2.543408 3.879301 0.000000 9 Br 5.692092 4.997104 4.016461 0.000000 10 H 3.949389 3.468461 3.054169 2.511519 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8129146 0.6813716 0.5595497 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.2690525206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000038 -0.000233 -0.000106 Rot= 1.000000 -0.000066 0.000044 0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.607844809392E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.41D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.99D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.43D-04 Max=3.06D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.59D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.90D-05 Max=1.98D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.56D-06 Max=4.08D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.00D-06 Max=4.77D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.18D-07 Max=1.17D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.15D-08 Max=2.50D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 1 RMS=1.02D-08 Max=5.14D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=8.18D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307056 -0.000433710 0.000326940 2 6 -0.000184475 -0.001184376 -0.000068742 3 6 -0.000184620 0.000159955 -0.000441955 4 6 0.000250217 -0.000279754 -0.000156431 5 1 0.000082508 0.000042159 0.000085896 6 1 -0.000010444 0.000058409 -0.000078139 7 1 0.000043815 -0.000017643 -0.000027913 8 35 -0.007213726 -0.000216107 0.000737163 9 35 0.006974835 0.002067211 -0.000314206 10 1 -0.000065167 -0.000196144 -0.000062613 ------------------------------------------------------------------- Cartesian Forces: Max 0.007213726 RMS 0.001897144 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 = 0.000000001 at pt 72 Maximum DWI gradient std dev = 0.003676248 at pt 71 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 11.77825 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159948 1.652658 -0.327085 2 6 0 0.792743 0.827452 0.507282 3 6 0 -2.169870 1.198653 0.157361 4 6 0 -1.202233 2.105287 0.008146 5 1 0 0.521401 1.918760 -1.322389 6 1 0 -3.212263 1.403176 0.370490 7 1 0 -1.375466 3.179589 0.092766 8 35 0 -1.799339 -0.674823 -0.019966 9 35 0 2.213004 -0.295630 -0.041177 10 1 0 0.481517 0.620708 1.530743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333253 0.000000 3 C 2.422574 3.006212 0.000000 4 C 1.474039 2.421142 1.334381 0.000000 5 H 1.091827 2.147621 3.154545 2.185413 0.000000 6 H 3.452631 4.048487 1.083437 2.159740 4.131817 7 H 2.205740 3.225756 2.135266 1.091465 2.681503 8 Br 3.057826 3.041991 1.917981 2.843649 3.716021 9 Br 2.844752 1.891894 4.634856 4.175007 3.067010 10 H 2.149385 1.089530 3.041390 2.712432 3.134787 6 7 8 9 10 6 H 0.000000 7 H 2.570331 0.000000 8 Br 2.543008 3.879287 0.000000 9 Br 5.699907 4.997220 4.030277 0.000000 10 H 3.949995 3.473332 3.047197 2.511704 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8195216 0.6775142 0.5571324 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.2370589540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000044 -0.000235 -0.000103 Rot= 1.000000 -0.000064 0.000041 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.605578106328E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.39D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.99D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=3.05D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.65D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.90D-05 Max=1.97D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.56D-06 Max=4.08D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.00D-06 Max=4.72D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.17D-07 Max=1.16D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.11D-08 Max=2.50D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 1 RMS=1.01D-08 Max=5.03D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=1.71D-09 Max=8.15D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294233 -0.000438711 0.000297361 2 6 -0.000158070 -0.001141035 -0.000084847 3 6 -0.000172439 0.000152050 -0.000401958 4 6 0.000249430 -0.000281348 -0.000144096 5 1 0.000077610 0.000037050 0.000080346 6 1 -0.000008840 0.000056894 -0.000070948 7 1 0.000043962 -0.000017965 -0.000025491 8 35 -0.007098947 -0.000211954 0.000684184 9 35 0.006832589 0.002032473 -0.000272889 10 1 -0.000059528 -0.000187454 -0.000061663 ------------------------------------------------------------------- Cartesian Forces: Max 0.007098947 RMS 0.001861393 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 = 0.000000001 at pt 48 Maximum DWI gradient std dev = 0.003520010 at pt 47 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 11.95947 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161780 1.649816 -0.325245 2 6 0 0.791837 0.820105 0.506674 3 6 0 -2.170973 1.199593 0.154859 4 6 0 -1.200581 2.103474 0.007248 5 1 0 0.527545 1.921818 -1.317451 6 1 0 -3.213276 1.407623 0.365306 7 1 0 -1.372043 3.178274 0.090875 8 35 0 -1.806335 -0.675033 -0.019312 9 35 0 2.219730 -0.293632 -0.041432 10 1 0 0.476587 0.606209 1.527423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333222 0.000000 3 C 2.423827 3.007661 0.000000 4 C 1.473901 2.422022 1.334335 0.000000 5 H 1.091899 2.147337 3.157737 2.185005 0.000000 6 H 3.453480 4.050444 1.083495 2.159480 4.133982 7 H 2.204984 3.227418 2.134845 1.091599 2.677779 8 Br 3.061371 3.043451 1.917686 2.843897 3.725023 9 Br 2.844767 1.892012 4.641824 4.176963 3.065931 10 H 2.149557 1.089524 3.040660 2.713969 3.134762 6 7 8 9 10 6 H 0.000000 7 H 2.569174 0.000000 8 Br 2.542612 3.879269 0.000000 9 Br 5.707650 4.997247 4.044151 0.000000 10 H 3.950681 3.478020 3.040675 2.511885 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8262165 0.6736712 0.5547199 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.2048879962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000049 -0.000236 -0.000100 Rot= 1.000000 -0.000063 0.000038 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603361857187E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.38D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.98D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.38D-04 Max=3.04D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.71D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.90D-05 Max=1.96D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.55D-06 Max=4.08D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.99D-07 Max=4.66D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.17D-07 Max=1.16D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.07D-08 Max=2.49D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=9.99D-09 Max=4.91D-08 NDo= 33 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 0.000281655 -0.000443392 0.000269401 2 6 -0.000133433 -0.001099667 -0.000099017 3 6 -0.000161528 0.000144554 -0.000364530 4 6 0.000248024 -0.000282748 -0.000132525 5 1 0.000072941 0.000032194 0.000074977 6 1 -0.000007390 0.000055417 -0.000064219 7 1 0.000044038 -0.000018269 -0.000023212 8 35 -0.006982796 -0.000206395 0.000634449 9 35 0.006692737 0.001997506 -0.000234738 10 1 -0.000054248 -0.000179201 -0.000060585 ------------------------------------------------------------------- Cartesian Forces: Max 0.006982796 RMS 0.001825993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 48 Maximum DWI gradient std dev = 0.003366899 at pt 47 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 12.14070 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163573 1.646876 -0.323543 2 6 0 0.791063 0.812865 0.505963 3 6 0 -2.172032 1.200507 0.152542 4 6 0 -1.198903 2.101611 0.006404 5 1 0 0.533445 1.924549 -1.312730 6 1 0 -3.214183 1.412053 0.360517 7 1 0 -1.368539 3.176907 0.089116 8 35 0 -1.813370 -0.675242 -0.018691 9 35 0 2.226467 -0.291624 -0.041656 10 1 0 0.471971 0.592033 1.524027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333190 0.000000 3 C 2.425069 3.009170 0.000000 4 C 1.473767 2.422888 1.334289 0.000000 5 H 1.091970 2.147056 3.160834 2.184604 0.000000 6 H 3.454319 4.052429 1.083551 2.159223 4.136077 7 H 2.204235 3.228984 2.134428 1.091732 2.674157 8 Br 3.064878 3.045127 1.917392 2.844137 3.733764 9 Br 2.844780 1.892133 4.648759 4.178880 3.064861 10 H 2.149726 1.089515 3.040060 2.715479 3.134736 6 7 8 9 10 6 H 0.000000 7 H 2.568028 0.000000 8 Br 2.542219 3.879246 0.000000 9 Br 5.715324 4.997187 4.058075 0.000000 10 H 3.951446 3.482531 3.034593 2.512064 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8330045 0.6698437 0.5523132 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.1725553675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000054 -0.000238 -0.000098 Rot= 1.000000 -0.000061 0.000035 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.601194594611E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.36D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.98D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.38D-04 Max=3.03D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.76D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.90D-05 Max=1.96D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.54D-06 Max=4.08D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.98D-07 Max=4.60D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.17D-07 Max=1.15D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.03D-08 Max=2.48D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=9.88D-09 Max=4.79D-08 NDo= 33 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 0.000269462 -0.000447559 0.000243041 2 6 -0.000110610 -0.001060302 -0.000111504 3 6 -0.000151664 0.000137438 -0.000329562 4 6 0.000246127 -0.000283904 -0.000121730 5 1 0.000068520 0.000027630 0.000069826 6 1 -0.000006072 0.000053975 -0.000057932 7 1 0.000044045 -0.000018551 -0.000021078 8 35 -0.006865559 -0.000199813 0.000587918 9 35 0.006555086 0.001962480 -0.000199547 10 1 -0.000049336 -0.000171394 -0.000059432 ------------------------------------------------------------------- Cartesian Forces: Max 0.006865559 RMS 0.001790939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 48 Maximum DWI gradient std dev = 0.003218195 at pt 47 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 12.32192 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165330 1.643841 -0.321977 2 6 0 0.790417 0.805729 0.505154 3 6 0 -2.173052 1.201394 0.150405 4 6 0 -1.197200 2.099698 0.005611 5 1 0 0.539110 1.926962 -1.308225 6 1 0 -3.214990 1.416465 0.356112 7 1 0 -1.364957 3.175487 0.087486 8 35 0 -1.820441 -0.675448 -0.018104 9 35 0 2.233213 -0.289607 -0.041849 10 1 0 0.467656 0.578166 1.520565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333158 0.000000 3 C 2.426300 3.010738 0.000000 4 C 1.473637 2.423741 1.334242 0.000000 5 H 1.092042 2.146780 3.163838 2.184210 0.000000 6 H 3.455151 4.054442 1.083608 2.158967 4.138102 7 H 2.203492 3.230455 2.134015 1.091864 2.670636 8 Br 3.068343 3.047009 1.917098 2.844368 3.742250 9 Br 2.844790 1.892256 4.655664 4.180761 3.063800 10 H 2.149889 1.089504 3.039587 2.716963 3.134710 6 7 8 9 10 6 H 0.000000 7 H 2.566893 0.000000 8 Br 2.541831 3.879216 0.000000 9 Br 5.722933 4.997042 4.072045 0.000000 10 H 3.952288 3.486870 3.028934 2.512242 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8398891 0.6660331 0.5499133 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.1400779598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000059 -0.000240 -0.000095 Rot= 1.000000 -0.000059 0.000033 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.599074929432E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.35D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.97D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.39D-04 Max=3.02D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.82D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.95D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.54D-06 Max=4.08D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.97D-07 Max=4.53D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.16D-07 Max=1.14D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=4.00D-08 Max=2.46D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=9.76D-09 Max=4.66D-08 NDo= 33 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 0.000257755 -0.000451064 0.000218265 2 6 -0.000089601 -0.001022933 -0.000122524 3 6 -0.000142666 0.000130680 -0.000296957 4 6 0.000243845 -0.000284785 -0.000111706 5 1 0.000064358 0.000023382 0.000064925 6 1 -0.000004866 0.000052567 -0.000052070 7 1 0.000043986 -0.000018812 -0.000019088 8 35 -0.006747488 -0.000192526 0.000544530 9 35 0.006419468 0.001927526 -0.000167133 10 1 -0.000044791 -0.000164035 -0.000058243 ------------------------------------------------------------------- Cartesian Forces: Max 0.006747488 RMS 0.001756227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.003076455 at pt 47 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 12.50314 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167048 1.640713 -0.320542 2 6 0 0.789892 0.798691 0.504254 3 6 0 -2.174034 1.202256 0.148439 4 6 0 -1.195476 2.097736 0.004867 5 1 0 0.544546 1.929067 -1.303934 6 1 0 -3.215704 1.420857 0.352075 7 1 0 -1.361303 3.174016 0.085979 8 35 0 -1.827545 -0.675651 -0.017547 9 35 0 2.239966 -0.287582 -0.042014 10 1 0 0.463627 0.564595 1.517043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333126 0.000000 3 C 2.427521 3.012363 0.000000 4 C 1.473511 2.424581 1.334195 0.000000 5 H 1.092113 2.146506 3.166753 2.183824 0.000000 6 H 3.455975 4.056482 1.083665 2.158713 4.140063 7 H 2.202756 3.231836 2.133605 1.091996 2.667211 8 Br 3.071767 3.049088 1.916805 2.844590 3.750488 9 Br 2.844800 1.892382 4.662541 4.182607 3.062747 10 H 2.150049 1.089492 3.039234 2.718422 3.134684 6 7 8 9 10 6 H 0.000000 7 H 2.565770 0.000000 8 Br 2.541447 3.879180 0.000000 9 Br 5.730480 4.996817 4.086054 0.000000 10 H 3.953202 3.491044 3.023680 2.512419 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8468731 0.6622408 0.5475211 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.1074730179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000063 -0.000242 -0.000093 Rot= 1.000000 -0.000058 0.000030 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.597001558005E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.34D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.97D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.39D-04 Max=3.01D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.87D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.95D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.53D-06 Max=4.07D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.96D-07 Max=4.46D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.16D-07 Max=1.14D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=2.45D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=9.64D-09 Max=4.54D-08 NDo= 33 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 0.000246609 -0.000453810 0.000195060 2 6 -0.000070372 -0.000987521 -0.000132261 3 6 -0.000134384 0.000124257 -0.000266628 4 6 0.000241263 -0.000285371 -0.000102439 5 1 0.000060460 0.000019462 0.000060295 6 1 -0.000003757 0.000051193 -0.000046615 7 1 0.000043863 -0.000019047 -0.000017241 8 35 -0.006628808 -0.000184792 0.000504203 9 35 0.006285731 0.001892747 -0.000137326 10 1 -0.000040605 -0.000157118 -0.000057048 ------------------------------------------------------------------- Cartesian Forces: Max 0.006628808 RMS 0.001721850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002943622 at pt 47 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 12.68437 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168732 1.637496 -0.319235 2 6 0 0.789483 0.791746 0.503268 3 6 0 -2.174982 1.203093 0.146639 4 6 0 -1.193731 2.095727 0.004170 5 1 0 0.549765 1.930879 -1.299851 6 1 0 -3.216328 1.425230 0.348392 7 1 0 -1.357579 3.172494 0.084589 8 35 0 -1.834677 -0.675850 -0.017020 9 35 0 2.246725 -0.285550 -0.042152 10 1 0 0.459867 0.551302 1.513467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333093 0.000000 3 C 2.428732 3.014041 0.000000 4 C 1.473388 2.425409 1.334147 0.000000 5 H 1.092185 2.146236 3.169583 2.183443 0.000000 6 H 3.456792 4.058548 1.083721 2.158461 4.141961 7 H 2.202026 3.233130 2.133200 1.092126 2.663878 8 Br 3.075150 3.051353 1.916512 2.844803 3.758491 9 Br 2.844809 1.892512 4.669389 4.184419 3.061705 10 H 2.150203 1.089478 3.038994 2.719856 3.134657 6 7 8 9 10 6 H 0.000000 7 H 2.564658 0.000000 8 Br 2.541068 3.879137 0.000000 9 Br 5.737965 4.996512 4.100099 0.000000 10 H 3.954183 3.495061 3.018812 2.512595 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8539582 0.6584679 0.5451375 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.0747575871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000067 -0.000243 -0.000090 Rot= 1.000000 -0.000056 0.000027 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.594973266861E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.35D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.96D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.39D-04 Max=3.01D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.92D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.94D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.52D-06 Max=4.07D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.95D-07 Max=4.39D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.15D-07 Max=1.13D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.93D-08 Max=2.43D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=9.52D-09 Max=4.45D-08 NDo= 33 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 0.000236069 -0.000455732 0.000173403 2 6 -0.000052857 -0.000954002 -0.000140862 3 6 -0.000126699 0.000118145 -0.000238494 4 6 0.000238453 -0.000285650 -0.000093902 5 1 0.000056826 0.000015874 0.000055949 6 1 -0.000002732 0.000049849 -0.000041555 7 1 0.000043678 -0.000019257 -0.000015532 8 35 -0.006509718 -0.000176818 0.000466838 9 35 0.006153742 0.001858220 -0.000109973 10 1 -0.000036764 -0.000150629 -0.000055872 ------------------------------------------------------------------- Cartesian Forces: Max 0.006509718 RMS 0.001687801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002820968 at pt 47 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 12.86559 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170381 1.634194 -0.318051 2 6 0 0.789182 0.784887 0.502201 3 6 0 -2.175897 1.203905 0.144996 4 6 0 -1.191969 2.093672 0.003516 5 1 0 0.554777 1.932414 -1.295971 6 1 0 -3.216868 1.429584 0.345048 7 1 0 -1.353790 3.170923 0.083312 8 35 0 -1.841835 -0.676044 -0.016522 9 35 0 2.253488 -0.283510 -0.042263 10 1 0 0.456362 0.538272 1.509841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333060 0.000000 3 C 2.429934 3.015770 0.000000 4 C 1.473269 2.426224 1.334098 0.000000 5 H 1.092257 2.145970 3.172333 2.183070 0.000000 6 H 3.457603 4.060636 1.083777 2.158211 4.143802 7 H 2.201301 3.234342 2.132798 1.092256 2.660631 8 Br 3.078495 3.053792 1.916219 2.845006 3.766271 9 Br 2.844817 1.892645 4.676209 4.186199 3.060674 10 H 2.150353 1.089462 3.038858 2.721264 3.134630 6 7 8 9 10 6 H 0.000000 7 H 2.563557 0.000000 8 Br 2.540693 3.879087 0.000000 9 Br 5.745389 4.996132 4.114173 0.000000 10 H 3.955224 3.498927 3.014309 2.512771 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8611453 0.6547159 0.5427631 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.0419479835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000071 -0.000245 -0.000088 Rot= 1.000000 -0.000055 0.000025 0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.592988934652E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.36D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.96D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.40D-04 Max=3.00D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.97D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.51D-06 Max=4.07D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.94D-07 Max=4.38D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.15D-07 Max=1.12D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.89D-08 Max=2.42D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=9.40D-09 Max=4.43D-08 NDo= 33 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 0.000226165 -0.000456800 0.000153271 2 6 -0.000036970 -0.000922290 -0.000148451 3 6 -0.000119514 0.000112323 -0.000212470 4 6 0.000235473 -0.000285620 -0.000086068 5 1 0.000053451 0.000012613 0.000051894 6 1 -0.000001780 0.000048536 -0.000036874 7 1 0.000043436 -0.000019441 -0.000013959 8 35 -0.006390391 -0.000168767 0.000432317 9 35 0.006023382 0.001823997 -0.000084932 10 1 -0.000033252 -0.000144551 -0.000054728 ------------------------------------------------------------------- Cartesian Forces: Max 0.006390391 RMS 0.001654070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002709258 at pt 47 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 13.04682 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171998 1.630812 -0.316984 2 6 0 0.788984 0.778111 0.501056 3 6 0 -2.176781 1.204693 0.143504 4 6 0 -1.190189 2.091573 0.002903 5 1 0 0.559596 1.933689 -1.292287 6 1 0 -3.217327 1.433918 0.342028 7 1 0 -1.349942 3.169305 0.082140 8 35 0 -1.849015 -0.676234 -0.016050 9 35 0 2.260254 -0.281464 -0.042349 10 1 0 0.453094 0.525486 1.506168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333027 0.000000 3 C 2.431129 3.017545 0.000000 4 C 1.473154 2.427028 1.334049 0.000000 5 H 1.092329 2.145707 3.175010 2.182703 0.000000 6 H 3.458408 4.062746 1.083832 2.157963 4.145588 7 H 2.200582 3.235476 2.132399 1.092385 2.657467 8 Br 3.081804 3.056396 1.915926 2.845200 3.773842 9 Br 2.844827 1.892782 4.683000 4.187948 3.059654 10 H 2.150498 1.089445 3.038819 2.722648 3.134602 6 7 8 9 10 6 H 0.000000 7 H 2.562467 0.000000 8 Br 2.540323 3.879031 0.000000 9 Br 5.752754 4.995680 4.128272 0.000000 10 H 3.956320 3.502652 3.010147 2.512947 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8684350 0.6509856 0.5403988 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.0090594776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000074 -0.000247 -0.000086 Rot= 1.000000 -0.000053 0.000023 0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.591047532131E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.37D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.95D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.40D-04 Max=2.99D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=9.01D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.92D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.51D-06 Max=4.06D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.93D-07 Max=4.37D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.14D-07 Max=1.11D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.86D-08 Max=2.40D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=9.27D-09 Max=4.42D-08 NDo= 33 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 0.000216906 -0.000457006 0.000134629 2 6 -0.000022615 -0.000892290 -0.000155127 3 6 -0.000112751 0.000106769 -0.000188477 4 6 0.000232366 -0.000285283 -0.000078899 5 1 0.000050328 0.000009671 0.000048129 6 1 -0.000000893 0.000047251 -0.000032557 7 1 0.000043139 -0.000019598 -0.000012514 8 35 -0.006270975 -0.000160768 0.000400511 9 35 0.005894539 0.001790115 -0.000062067 10 1 -0.000030043 -0.000138862 -0.000053629 ------------------------------------------------------------------- Cartesian Forces: Max 0.006270975 RMS 0.001620649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002609674 at pt 47 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 13.22804 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173585 1.627354 -0.316030 2 6 0 0.788882 0.771409 0.499838 3 6 0 -2.177635 1.205458 0.142154 4 6 0 -1.188394 2.089430 0.002328 5 1 0 0.564232 1.934721 -1.288788 6 1 0 -3.217710 1.438232 0.339314 7 1 0 -1.346037 3.167639 0.081069 8 35 0 -1.856217 -0.676418 -0.015603 9 35 0 2.267021 -0.279412 -0.042412 10 1 0 0.450048 0.512926 1.502449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332994 0.000000 3 C 2.432317 3.019364 0.000000 4 C 1.473042 2.427821 1.334000 0.000000 5 H 1.092400 2.145448 3.177618 2.182342 0.000000 6 H 3.459208 4.064874 1.083887 2.157716 4.147325 7 H 2.199867 3.236536 2.132004 1.092514 2.654378 8 Br 3.085080 3.059155 1.915634 2.845386 3.781220 9 Br 2.844837 1.892922 4.689762 4.189666 3.058648 10 H 2.150639 1.089427 3.038868 2.724008 3.134573 6 7 8 9 10 6 H 0.000000 7 H 2.561385 0.000000 8 Br 2.539956 3.878969 0.000000 9 Br 5.760060 4.995157 4.142393 0.000000 10 H 3.957464 3.506244 3.006306 2.513123 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8758271 0.6472783 0.5380450 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.9761059688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000077 -0.000249 -0.000084 Rot= 1.000000 -0.000052 0.000021 0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.589148120026E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.37D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.94D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.40D-04 Max=2.98D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.06D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.92D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.50D-06 Max=4.06D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.92D-07 Max=4.35D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.14D-07 Max=1.10D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.83D-08 Max=2.38D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=9.14D-09 Max=4.40D-08 NDo= 33 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 0.000208288 -0.000456362 0.000117438 2 6 -0.000009682 -0.000863893 -0.000160972 3 6 -0.000106347 0.000101465 -0.000166428 4 6 0.000229167 -0.000284645 -0.000072355 5 1 0.000047444 0.000007033 0.000044651 6 1 -0.000000065 0.000045993 -0.000028591 7 1 0.000042791 -0.000019729 -0.000011191 8 35 -0.006151596 -0.000152918 0.000371280 9 35 0.005767117 0.001756594 -0.000041253 10 1 -0.000027117 -0.000133538 -0.000052580 ------------------------------------------------------------------- Cartesian Forces: Max 0.006151596 RMS 0.001587525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002521797 at pt 47 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18122 NET REACTION COORDINATE UP TO THIS POINT = 13.40927 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175145 1.623826 -0.315183 2 6 0 0.788870 0.764777 0.498550 3 6 0 -2.178459 1.206199 0.140940 4 6 0 -1.186583 2.087245 0.001789 5 1 0 0.568701 1.935528 -1.285466 6 1 0 -3.218019 1.442526 0.336891 7 1 0 -1.342080 3.165927 0.080091 8 35 0 -1.863436 -0.676598 -0.015180 9 35 0 2.273787 -0.277354 -0.042453 10 1 0 0.447208 0.500574 1.498686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332961 0.000000 3 C 2.433498 3.021222 0.000000 4 C 1.472933 2.428602 1.333950 0.000000 5 H 1.092472 2.145192 3.180164 2.181987 0.000000 6 H 3.460004 4.067018 1.083942 2.157472 4.149017 7 H 2.199157 3.237527 2.131611 1.092642 2.651360 8 Br 3.088327 3.062059 1.915343 2.845565 3.788419 9 Br 2.844848 1.893066 4.696494 4.191354 3.057654 10 H 2.150775 1.089407 3.038999 2.725344 3.134543 6 7 8 9 10 6 H 0.000000 7 H 2.560313 0.000000 8 Br 2.539594 3.878902 0.000000 9 Br 5.767306 4.994566 4.156531 0.000000 10 H 3.958653 3.509711 3.002765 2.513299 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8833214 0.6435947 0.5357024 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.9430998812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000081 -0.000250 -0.000082 Rot= 1.000000 -0.000051 0.000019 0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587289845642E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.38D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.94D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.40D-04 Max=2.97D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.10D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.91D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.49D-06 Max=4.06D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.91D-07 Max=4.34D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.14D-07 Max=1.09D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.80D-08 Max=2.36D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=9.01D-09 Max=4.39D-08 NDo= 33 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 0.000200295 -0.000454895 0.000101651 2 6 0.000001941 -0.000836984 -0.000166052 3 6 -0.000100253 0.000096389 -0.000146234 4 6 0.000225906 -0.000283717 -0.000066399 5 1 0.000044790 0.000004682 0.000041451 6 1 0.000000711 0.000044760 -0.000024959 7 1 0.000042396 -0.000019833 -0.000009984 8 35 -0.006032356 -0.000145287 0.000344476 9 35 0.005641022 0.001723439 -0.000022369 10 1 -0.000024453 -0.000128554 -0.000051582 ------------------------------------------------------------------- Cartesian Forces: Max 0.006032356 RMS 0.001554687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002445579 at pt 47 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 13.59049 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176681 1.620232 -0.314437 2 6 0 0.788943 0.758208 0.497196 3 6 0 -2.179255 1.206918 0.139852 4 6 0 -1.184758 2.085020 0.001283 5 1 0 0.573013 1.936128 -1.282311 6 1 0 -3.218256 1.446800 0.334743 7 1 0 -1.338075 3.164171 0.079200 8 35 0 -1.870671 -0.676772 -0.014778 9 35 0 2.280552 -0.275289 -0.042473 10 1 0 0.444560 0.488413 1.494881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332928 0.000000 3 C 2.434675 3.023116 0.000000 4 C 1.472828 2.429373 1.333900 0.000000 5 H 1.092543 2.144939 3.182652 2.181637 0.000000 6 H 3.460797 4.069176 1.083997 2.157229 4.150666 7 H 2.198450 3.238453 2.131221 1.092769 2.648407 8 Br 3.091549 3.065098 1.915052 2.845738 3.795455 9 Br 2.844862 1.893213 4.703196 4.193011 3.056673 10 H 2.150907 1.089387 3.039203 2.726658 3.134513 6 7 8 9 10 6 H 0.000000 7 H 2.559247 0.000000 8 Br 2.539235 3.878831 0.000000 9 Br 5.774493 4.993911 4.170683 0.000000 10 H 3.959880 3.513063 2.999503 2.513476 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8909174 0.6399358 0.5333713 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.9100520685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000084 -0.000252 -0.000081 Rot= 1.000000 -0.000050 0.000017 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.585471938559E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.38D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.93D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.96D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.15D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.90D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.48D-06 Max=4.05D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.89D-07 Max=4.32D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.13D-07 Max=1.09D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.76D-08 Max=2.33D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=8.88D-09 Max=4.36D-08 NDo= 33 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 0.000192905 -0.000452642 0.000087212 2 6 0.000012364 -0.000811447 -0.000170424 3 6 -0.000094429 0.000091528 -0.000127805 4 6 0.000222602 -0.000282510 -0.000060986 5 1 0.000042349 0.000002601 0.000038518 6 1 0.000001440 0.000043552 -0.000021645 7 1 0.000041958 -0.000019913 -0.000008886 8 35 -0.005913334 -0.000137927 0.000319949 9 35 0.005516174 0.001690643 -0.000005297 10 1 -0.000022027 -0.000123885 -0.000050635 ------------------------------------------------------------------- Cartesian Forces: Max 0.005913334 RMS 0.001522123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002380767 at pt 47 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 13.77172 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178195 1.616578 -0.313786 2 6 0 0.789095 0.751698 0.495778 3 6 0 -2.180022 1.207614 0.138883 4 6 0 -1.182918 2.082755 0.000807 5 1 0 0.577184 1.936538 -1.279312 6 1 0 -3.218426 1.451054 0.332852 7 1 0 -1.334024 3.162371 0.078392 8 35 0 -1.877920 -0.676941 -0.014396 9 35 0 2.287313 -0.273220 -0.042473 10 1 0 0.442089 0.476427 1.491032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332895 0.000000 3 C 2.435847 3.025044 0.000000 4 C 1.472726 2.430133 1.333849 0.000000 5 H 1.092614 2.144690 3.185088 2.181294 0.000000 6 H 3.461586 4.071347 1.084052 2.156987 4.152278 7 H 2.197746 3.239320 2.130832 1.092896 2.645514 8 Br 3.094750 3.068266 1.914761 2.845907 3.802344 9 Br 2.844877 1.893364 4.709867 4.194639 3.055706 10 H 2.151035 1.089365 3.039475 2.727950 3.134482 6 7 8 9 10 6 H 0.000000 7 H 2.558188 0.000000 8 Br 2.538878 3.878756 0.000000 9 Br 5.781622 4.993193 4.184847 0.000000 10 H 3.961142 3.516309 2.996500 2.513654 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8986142 0.6363021 0.5310521 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.8769718303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000087 -0.000254 -0.000079 Rot= 1.000000 -0.000049 0.000015 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.583693705524E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.39D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.93D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.95D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.19D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.90D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.47D-06 Max=4.04D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.88D-07 Max=4.31D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.13D-07 Max=1.08D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.73D-08 Max=2.31D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=8.74D-09 Max=4.33D-08 NDo= 33 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 0.000186087 -0.000449645 0.000074064 2 6 0.000021694 -0.000787170 -0.000174137 3 6 -0.000088845 0.000086864 -0.000111049 4 6 0.000219269 -0.000281037 -0.000056074 5 1 0.000040109 0.000000770 0.000035837 6 1 0.000002123 0.000042366 -0.000018633 7 1 0.000041478 -0.000019967 -0.000007888 8 35 -0.005794593 -0.000130872 0.000297542 9 35 0.005392494 0.001658193 0.000010075 10 1 -0.000019817 -0.000119504 -0.000049738 ------------------------------------------------------------------- Cartesian Forces: Max 0.005794593 RMS 0.001489818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002326768 at pt 47 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 13.95294 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179691 1.612868 -0.313225 2 6 0 0.789321 0.745240 0.494300 3 6 0 -2.180762 1.208288 0.138025 4 6 0 -1.181065 2.080453 0.000359 5 1 0 0.581224 1.936774 -1.276457 6 1 0 -3.218529 1.455288 0.331202 7 1 0 -1.329932 3.160529 0.077660 8 35 0 -1.885182 -0.677106 -0.014032 9 35 0 2.294070 -0.271144 -0.042455 10 1 0 0.439783 0.464598 1.487140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332863 0.000000 3 C 2.437016 3.027001 0.000000 4 C 1.472626 2.430883 1.333798 0.000000 5 H 1.092685 2.144443 3.187477 2.180955 0.000000 6 H 3.462372 4.073528 1.084107 2.156745 4.153856 7 H 2.197045 3.240130 2.130445 1.093023 2.642674 8 Br 3.097935 3.071553 1.914471 2.846071 3.809099 9 Br 2.844893 1.893519 4.716504 4.196237 3.054751 10 H 2.151159 1.089343 3.039810 2.729223 3.134450 6 7 8 9 10 6 H 0.000000 7 H 2.557133 0.000000 8 Br 2.538524 3.878679 0.000000 9 Br 5.788691 4.992414 4.199019 0.000000 10 H 3.962437 3.519456 2.993738 2.513833 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9064112 0.6326943 0.5287452 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.8438669340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000089 -0.000255 -0.000078 Rot= 1.000000 -0.000049 0.000014 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.581954525204E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.39D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.92D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.94D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.23D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.89D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.46D-06 Max=4.04D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.87D-07 Max=4.29D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.12D-07 Max=1.07D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.70D-08 Max=2.28D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=8.60D-09 Max=4.30D-08 NDo= 33 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 0.000179807 -0.000445952 0.000062142 2 6 0.000030034 -0.000764035 -0.000177232 3 6 -0.000083475 0.000082383 -0.000095868 4 6 0.000215919 -0.000279311 -0.000051625 5 1 0.000038054 -0.000000830 0.000033397 6 1 0.000002767 0.000041202 -0.000015906 7 1 0.000040962 -0.000019997 -0.000006985 8 35 -0.005676175 -0.000124139 0.000277105 9 35 0.005269911 0.001626067 0.000023858 10 1 -0.000017803 -0.000115387 -0.000048886 ------------------------------------------------------------------- Cartesian Forces: Max 0.005676175 RMS 0.001457759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002283140 at pt 47 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 14.13417 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181172 1.609108 -0.312747 2 6 0 0.789618 0.738831 0.492764 3 6 0 -2.181473 1.208941 0.137271 4 6 0 -1.179197 2.078115 -0.000064 5 1 0 0.585146 1.936852 -1.273737 6 1 0 -3.218568 1.459501 0.329777 7 1 0 -1.325802 3.158645 0.076998 8 35 0 -1.892455 -0.677266 -0.013686 9 35 0 2.300823 -0.269063 -0.042419 10 1 0 0.437630 0.452912 1.483205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332830 0.000000 3 C 2.438183 3.028987 0.000000 4 C 1.472529 2.431624 1.333747 0.000000 5 H 1.092755 2.144199 3.189824 2.180620 0.000000 6 H 3.463156 4.075719 1.084161 2.156505 4.155401 7 H 2.196346 3.240889 2.130059 1.093150 2.639883 8 Br 3.101107 3.074953 1.914182 2.846233 3.815736 9 Br 2.844912 1.893676 4.723109 4.197806 3.053809 10 H 2.151279 1.089320 3.040201 2.730477 3.134417 6 7 8 9 10 6 H 0.000000 7 H 2.556081 0.000000 8 Br 2.538172 3.878599 0.000000 9 Br 5.795700 4.991578 4.213197 0.000000 10 H 3.963762 3.522514 2.991201 2.514014 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9143075 0.6291129 0.5264508 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.8107437016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000092 -0.000257 -0.000077 Rot= 1.000000 -0.000048 0.000012 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.580253842779E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.39D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.92D-03 Max=1.73D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.93D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.27D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.88D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.45D-06 Max=4.03D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.86D-07 Max=4.27D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.12D-07 Max=1.06D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.68D-08 Max=2.26D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=8.46D-09 Max=4.27D-08 NDo= 33 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 0.000174030 -0.000441610 0.000051378 2 6 0.000037478 -0.000741939 -0.000179747 3 6 -0.000078301 0.000078072 -0.000082169 4 6 0.000212556 -0.000277344 -0.000047596 5 1 0.000036169 -0.000002220 0.000031179 6 1 0.000003371 0.000040058 -0.000013446 7 1 0.000040411 -0.000020004 -0.000006168 8 35 -0.005558106 -0.000117741 0.000258487 9 35 0.005148358 0.001594237 0.000036158 10 1 -0.000015966 -0.000111508 -0.000048076 ------------------------------------------------------------------- Cartesian Forces: Max 0.005558106 RMS 0.001425931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002249436 at pt 36 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 14.31539 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182639 1.605300 -0.312347 2 6 0 0.789981 0.732464 0.491174 3 6 0 -2.182156 1.209571 0.136613 4 6 0 -1.177316 2.075741 -0.000463 5 1 0 0.588961 1.936788 -1.271141 6 1 0 -3.218545 1.463695 0.328561 7 1 0 -1.321636 3.156720 0.076402 8 35 0 -1.899738 -0.677421 -0.013355 9 35 0 2.307569 -0.266976 -0.042368 10 1 0 0.435619 0.441354 1.479227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332798 0.000000 3 C 2.439349 3.030997 0.000000 4 C 1.472434 2.432356 1.333696 0.000000 5 H 1.092826 2.143958 3.192132 2.180290 0.000000 6 H 3.463938 4.077919 1.084216 2.156264 4.156918 7 H 2.195649 3.241601 2.129674 1.093276 2.637136 8 Br 3.104272 3.078459 1.913894 2.846394 3.822268 9 Br 2.844931 1.893838 4.729679 4.199345 3.052879 10 H 2.151396 1.089296 3.040645 2.731714 3.134383 6 7 8 9 10 6 H 0.000000 7 H 2.555031 0.000000 8 Br 2.537821 3.878517 0.000000 9 Br 5.802650 4.990684 4.227380 0.000000 10 H 3.965114 3.525490 2.988872 2.514196 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9223022 0.6255582 0.5241691 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.7776071365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000095 -0.000259 -0.000076 Rot= 1.000000 -0.000048 0.000011 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.578591164571E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.40D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.91D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.92D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.31D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.87D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.44D-06 Max=4.03D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.84D-07 Max=4.25D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.12D-07 Max=1.05D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.65D-08 Max=2.23D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=8.31D-09 Max=4.23D-08 NDo= 33 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 0.000168716 -0.000436670 0.000041704 2 6 0.000044116 -0.000720777 -0.000181717 3 6 -0.000073309 0.000073917 -0.000069851 4 6 0.000209183 -0.000275150 -0.000043951 5 1 0.000034442 -0.000003418 0.000029168 6 1 0.000003939 0.000038933 -0.000011237 7 1 0.000039829 -0.000019988 -0.000005431 8 35 -0.005440402 -0.000111676 0.000241539 9 35 0.005027773 0.001562672 0.000047079 10 1 -0.000014287 -0.000107844 -0.000047303 ------------------------------------------------------------------- Cartesian Forces: Max 0.005440402 RMS 0.001394319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002225027 at pt 36 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 14.49662 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184096 1.601449 -0.312019 2 6 0 0.790406 0.726136 0.489532 3 6 0 -2.182812 1.210180 0.136043 4 6 0 -1.175420 2.073332 -0.000840 5 1 0 0.592682 1.936595 -1.268657 6 1 0 -3.218462 1.467869 0.327538 7 1 0 -1.317436 3.154756 0.075866 8 35 0 -1.907030 -0.677572 -0.013039 9 35 0 2.314308 -0.264884 -0.042301 10 1 0 0.433740 0.429911 1.475206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332767 0.000000 3 C 2.440514 3.033031 0.000000 4 C 1.472342 2.433079 1.333644 0.000000 5 H 1.092896 2.143719 3.194406 2.179964 0.000000 6 H 3.464719 4.080126 1.084271 2.156023 4.158408 7 H 2.194952 3.242269 2.129289 1.093403 2.634428 8 Br 3.107432 3.082067 1.913606 2.846555 3.828708 9 Br 2.844952 1.894002 4.736213 4.200855 3.051959 10 H 2.151510 1.089272 3.041138 2.732937 3.134349 6 7 8 9 10 6 H 0.000000 7 H 2.553982 0.000000 8 Br 2.537471 3.878435 0.000000 9 Br 5.809540 4.989736 4.241564 0.000000 10 H 3.966494 3.528392 2.986737 2.514379 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9303945 0.6220305 0.5219003 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.7444610033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000098 -0.000260 -0.000075 Rot= 1.000000 -0.000047 0.000010 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.576966053005E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.40D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.91D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.91D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.35D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.86D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.43D-06 Max=4.02D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.83D-07 Max=4.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.11D-07 Max=1.04D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.62D-08 Max=2.20D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=8.17D-09 Max=4.18D-08 NDo= 33 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 0.000163824 -0.000431178 0.000033048 2 6 0.000050026 -0.000700452 -0.000183174 3 6 -0.000068485 0.000069910 -0.000058818 4 6 0.000205803 -0.000272738 -0.000040656 5 1 0.000032857 -0.000004441 0.000027350 6 1 0.000004472 0.000037826 -0.000009260 7 1 0.000039217 -0.000019950 -0.000004767 8 35 -0.005323062 -0.000105939 0.000226121 9 35 0.004908096 0.001531337 0.000056719 10 1 -0.000012750 -0.000104375 -0.000046563 ------------------------------------------------------------------- Cartesian Forces: Max 0.005323062 RMS 0.001362907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002209173 at pt 36 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 14.67785 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185546 1.597560 -0.311758 2 6 0 0.790890 0.719844 0.487840 3 6 0 -2.183441 1.210768 0.135556 4 6 0 -1.173511 2.070890 -0.001199 5 1 0 0.596317 1.936286 -1.266277 6 1 0 -3.218320 1.472023 0.326694 7 1 0 -1.313206 3.152753 0.075387 8 35 0 -1.914331 -0.677718 -0.012736 9 35 0 2.321040 -0.262786 -0.042220 10 1 0 0.431984 0.418570 1.471140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332736 0.000000 3 C 2.441678 3.035087 0.000000 4 C 1.472251 2.433795 1.333593 0.000000 5 H 1.092966 2.143482 3.196649 2.179640 0.000000 6 H 3.465498 4.082340 1.084326 2.155782 4.159874 7 H 2.194257 3.242898 2.128904 1.093530 2.631755 8 Br 3.110593 3.085770 1.913319 2.846716 3.835067 9 Br 2.844974 1.894171 4.742711 4.202334 3.051050 10 H 2.151621 1.089247 3.041678 2.734146 3.134313 6 7 8 9 10 6 H 0.000000 7 H 2.552933 0.000000 8 Br 2.537121 3.878353 0.000000 9 Br 5.816370 4.988736 4.255750 0.000000 10 H 3.967900 3.531228 2.984782 2.514565 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9385836 0.6185302 0.5196445 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.7113079918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000100 -0.000262 -0.000075 Rot= 1.000000 -0.000047 0.000009 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.575378121686E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.40D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.91D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.90D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.39D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.86D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.42D-06 Max=4.01D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.82D-07 Max=4.21D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.11D-07 Max=1.03D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.59D-08 Max=2.17D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=8.02D-09 Max=4.13D-08 NDo= 33 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 0.000159317 -0.000425181 0.000025340 2 6 0.000055283 -0.000680873 -0.000184149 3 6 -0.000063821 0.000066041 -0.000048976 4 6 0.000202413 -0.000270121 -0.000037674 5 1 0.000031401 -0.000005307 0.000025708 6 1 0.000004973 0.000036735 -0.000007499 7 1 0.000038579 -0.000019891 -0.000004170 8 35 -0.005206076 -0.000100521 0.000212096 9 35 0.004789273 0.001500196 0.000065176 10 1 -0.000011340 -0.000101079 -0.000045851 ------------------------------------------------------------------- Cartesian Forces: Max 0.005206076 RMS 0.001331682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002201622 at pt 36 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 14.85907 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186990 1.593636 -0.311558 2 6 0 0.791431 0.713582 0.486101 3 6 0 -2.184041 1.211334 0.135144 4 6 0 -1.171588 2.068415 -0.001539 5 1 0 0.599877 1.935875 -1.263989 6 1 0 -3.218120 1.476157 0.326015 7 1 0 -1.308948 3.150712 0.074959 8 35 0 -1.921639 -0.677861 -0.012444 9 35 0 2.327764 -0.260682 -0.042125 10 1 0 0.430342 0.407319 1.467029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332705 0.000000 3 C 2.442844 3.037163 0.000000 4 C 1.472162 2.434503 1.333541 0.000000 5 H 1.093036 2.143247 3.198864 2.179320 0.000000 6 H 3.466277 4.084562 1.084381 2.155541 4.161316 7 H 2.193562 3.243490 2.128519 1.093657 2.629111 8 Br 3.113758 3.089564 1.913033 2.846881 3.841357 9 Br 2.844996 1.894342 4.749172 4.203784 3.050148 10 H 2.151730 1.089221 3.042262 2.735344 3.134276 6 7 8 9 10 6 H 0.000000 7 H 2.551881 0.000000 8 Br 2.536772 3.878272 0.000000 9 Br 5.823140 4.987684 4.269935 0.000000 10 H 3.969333 3.534005 2.982997 2.514753 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9468688 0.6150572 0.5174017 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.6781498009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000103 -0.000263 -0.000074 Rot= 1.000000 -0.000047 0.000008 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573827030999E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.40D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.91D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.90D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.43D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.85D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.41D-06 Max=4.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.80D-07 Max=4.19D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.10D-07 Max=1.02D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.57D-08 Max=2.14D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=7.87D-09 Max=4.07D-08 NDo= 33 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 0.000155155 -0.000418721 0.000018510 2 6 0.000059949 -0.000661956 -0.000184672 3 6 -0.000059311 0.000062301 -0.000040232 4 6 0.000199010 -0.000267307 -0.000034976 5 1 0.000030061 -0.000006032 0.000024226 6 1 0.000005441 0.000035659 -0.000005938 7 1 0.000037916 -0.000019811 -0.000003634 8 35 -0.005089427 -0.000095408 0.000199337 9 35 0.004671250 0.001469210 0.000072542 10 1 -0.000010044 -0.000097936 -0.000045163 ------------------------------------------------------------------- Cartesian Forces: Max 0.005089427 RMS 0.001300627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002201715 at pt 36 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 15.04030 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188433 1.589680 -0.311415 2 6 0 0.792025 0.707348 0.484317 3 6 0 -2.184614 1.211879 0.134800 4 6 0 -1.169650 2.065908 -0.001863 5 1 0 0.603371 1.935372 -1.261786 6 1 0 -3.217864 1.480272 0.325486 7 1 0 -1.304664 3.148632 0.074579 8 35 0 -1.928954 -0.678000 -0.012163 9 35 0 2.334479 -0.258572 -0.042019 10 1 0 0.428807 0.396148 1.462873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332675 0.000000 3 C 2.444011 3.039258 0.000000 4 C 1.472075 2.435205 1.333490 0.000000 5 H 1.093106 2.143013 3.201055 2.179002 0.000000 6 H 3.467055 4.086790 1.084436 2.155298 4.162738 7 H 2.192866 3.244050 2.128133 1.093784 2.626494 8 Br 3.116930 3.093446 1.912747 2.847048 3.847589 9 Br 2.845017 1.894517 4.755596 4.205204 3.049255 10 H 2.151836 1.089195 3.042887 2.736533 3.134238 6 7 8 9 10 6 H 0.000000 7 H 2.550827 0.000000 8 Br 2.536421 3.878193 0.000000 9 Br 5.829850 4.986582 4.284118 0.000000 10 H 3.970791 3.536729 2.981370 2.514944 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9552494 0.6116118 0.5151720 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.6449872899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000105 -0.000265 -0.000073 Rot= 1.000000 -0.000046 0.000007 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.572312483865E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.40D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.91D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.89D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.47D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.84D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.40D-06 Max=4.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.79D-07 Max=4.17D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.10D-07 Max=1.02D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.54D-08 Max=2.11D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=7.72D-09 Max=4.03D-08 NDo= 33 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 0.000151301 -0.000411840 0.000012489 2 6 0.000064083 -0.000643622 -0.000184769 3 6 -0.000054949 0.000058682 -0.000032496 4 6 0.000195590 -0.000264303 -0.000032532 5 1 0.000028825 -0.000006630 0.000022891 6 1 0.000005879 0.000034598 -0.000004559 7 1 0.000037230 -0.000019711 -0.000003153 8 35 -0.004973089 -0.000090585 0.000187722 9 35 0.004553978 0.001438341 0.000078902 10 1 -0.000008849 -0.000094929 -0.000044495 ------------------------------------------------------------------- Cartesian Forces: Max 0.004973089 RMS 0.001269727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002209116 at pt 36 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 15.22153 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189875 1.585696 -0.311324 2 6 0 0.792670 0.701139 0.482490 3 6 0 -2.185159 1.212403 0.134519 4 6 0 -1.167698 2.063370 -0.002172 5 1 0 0.606807 1.934788 -1.259657 6 1 0 -3.217554 1.484367 0.325096 7 1 0 -1.300356 3.146517 0.074243 8 35 0 -1.936276 -0.678136 -0.011892 9 35 0 2.341184 -0.256456 -0.041901 10 1 0 0.427373 0.385048 1.458672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332646 0.000000 3 C 2.445181 3.041372 0.000000 4 C 1.471989 2.435901 1.333438 0.000000 5 H 1.093176 2.142781 3.203224 2.178685 0.000000 6 H 3.467833 4.089024 1.084492 2.155054 4.164140 7 H 2.192170 3.244580 2.127747 1.093912 2.623899 8 Br 3.120113 3.097412 1.912463 2.847220 3.853772 9 Br 2.845039 1.894695 4.761980 4.206593 3.048367 10 H 2.151940 1.089168 3.043554 2.737715 3.134199 6 7 8 9 10 6 H 0.000000 7 H 2.549768 0.000000 8 Br 2.536070 3.878115 0.000000 9 Br 5.836499 4.985432 4.298299 0.000000 10 H 3.972277 3.539407 2.979891 2.515138 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9637247 0.6081939 0.5129554 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.6118205763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000108 -0.000266 -0.000073 Rot= 1.000000 -0.000046 0.000006 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.570834222037E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.40D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.91D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.88D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.51D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.83D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.39D-06 Max=3.99D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.78D-07 Max=4.15D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.10D-07 Max=1.01D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.52D-08 Max=2.08D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=7.57D-09 Max=4.01D-08 NDo= 33 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 0.000147718 -0.000404577 0.000007209 2 6 0.000067738 -0.000625799 -0.000184468 3 6 -0.000050732 0.000055179 -0.000025680 4 6 0.000192150 -0.000261120 -0.000030317 5 1 0.000027683 -0.000007115 0.000021689 6 1 0.000006288 0.000033551 -0.000003348 7 1 0.000036523 -0.000019592 -0.000002721 8 35 -0.004857032 -0.000086035 0.000177136 9 35 0.004437409 0.001407551 0.000084341 10 1 -0.000007744 -0.000092042 -0.000043842 ------------------------------------------------------------------- Cartesian Forces: Max 0.004857032 RMS 0.001238967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 47 Maximum DWI gradient std dev = 0.002223459 at pt 36 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 15.40275 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191319 1.581686 -0.311280 2 6 0 0.793366 0.694952 0.480623 3 6 0 -2.185676 1.212905 0.134296 4 6 0 -1.165731 2.060802 -0.002469 5 1 0 0.610194 1.934132 -1.257595 6 1 0 -3.217189 1.488443 0.324832 7 1 0 -1.296026 3.144364 0.073947 8 35 0 -1.943603 -0.678268 -0.011629 9 35 0 2.347880 -0.254334 -0.041772 10 1 0 0.426034 0.374008 1.454424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332617 0.000000 3 C 2.446353 3.043502 0.000000 4 C 1.471904 2.436592 1.333387 0.000000 5 H 1.093246 2.142550 3.205373 2.178370 0.000000 6 H 3.468611 4.091265 1.084548 2.154809 4.165522 7 H 2.191473 3.245082 2.127358 1.094040 2.621324 8 Br 3.123311 3.101458 1.912179 2.847397 3.859915 9 Br 2.845059 1.894877 4.768325 4.207952 3.047485 10 H 2.152043 1.089140 3.044259 2.738891 3.134159 6 7 8 9 10 6 H 0.000000 7 H 2.548703 0.000000 8 Br 2.535717 3.878040 0.000000 9 Br 5.843087 4.984234 4.312477 0.000000 10 H 3.973791 3.542044 2.978553 2.515335 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9722942 0.6048036 0.5107520 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.5786491166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000110 -0.000268 -0.000073 Rot= 1.000000 -0.000046 0.000005 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.569392022619E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.40D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.91D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.87D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.55D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.82D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.38D-06 Max=3.98D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.76D-07 Max=4.13D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.09D-07 Max=9.99D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.50D-08 Max=2.05D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=7.42D-09 Max=4.00D-08 NDo= 33 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 0.000144372 -0.000396966 0.000002607 2 6 0.000070957 -0.000608424 -0.000183794 3 6 -0.000046655 0.000051785 -0.000019703 4 6 0.000188684 -0.000257761 -0.000028304 5 1 0.000026622 -0.000007500 0.000020606 6 1 0.000006669 0.000032515 -0.000002289 7 1 0.000035796 -0.000019454 -0.000002334 8 35 -0.004741222 -0.000081741 0.000167475 9 35 0.004321497 0.001376804 0.000088937 10 1 -0.000006721 -0.000089259 -0.000043201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004741222 RMS 0.001208334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 47 Maximum DWI gradient std dev = 0.002244461 at pt 36 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 15.58398 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192767 1.577654 -0.311279 2 6 0 0.794108 0.688785 0.478717 3 6 0 -2.186165 1.213386 0.134124 4 6 0 -1.163750 2.058203 -0.002753 5 1 0 0.613537 1.933414 -1.255592 6 1 0 -3.216772 1.492499 0.324683 7 1 0 -1.291675 3.142176 0.073689 8 35 0 -1.950936 -0.678397 -0.011374 9 35 0 2.354566 -0.252207 -0.041633 10 1 0 0.424784 0.363022 1.450130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332588 0.000000 3 C 2.447528 3.045650 0.000000 4 C 1.471820 2.437278 1.333336 0.000000 5 H 1.093316 2.142320 3.207504 2.178056 0.000000 6 H 3.469389 4.093513 1.084605 2.154562 4.166887 7 H 2.190775 3.245561 2.126968 1.094169 2.618764 8 Br 3.126527 3.105583 1.911896 2.847581 3.866026 9 Br 2.845078 1.895061 4.774630 4.209281 3.046606 10 H 2.152144 1.089112 3.045004 2.740063 3.134117 6 7 8 9 10 6 H 0.000000 7 H 2.547633 0.000000 8 Br 2.535363 3.877968 0.000000 9 Br 5.849615 4.982991 4.326650 0.000000 10 H 3.975334 3.544646 2.977347 2.515536 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9809575 0.6014408 0.5085616 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.5454718364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000113 -0.000269 -0.000073 Rot= 1.000000 -0.000046 0.000004 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.567985694889E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.40D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.91D-03 Max=1.71D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.86D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=9.59D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.82D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.38D-06 Max=3.97D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.75D-07 Max=4.10D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.09D-07 Max=9.91D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.47D-08 Max=2.02D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=7.26D-09 Max=3.98D-08 NDo= 33 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 0.000141230 -0.000389038 -0.000001377 2 6 0.000073782 -0.000591432 -0.000182771 3 6 -0.000042717 0.000048495 -0.000014484 4 6 0.000185186 -0.000254234 -0.000026473 5 1 0.000025635 -0.000007796 0.000019630 6 1 0.000007022 0.000031492 -0.000001369 7 1 0.000035051 -0.000019297 -0.000001988 8 35 -0.004625619 -0.000077684 0.000158638 9 35 0.004206201 0.001346062 0.000092762 10 1 -0.000005770 -0.000086568 -0.000042569 ------------------------------------------------------------------- Cartesian Forces: Max 0.004625619 RMS 0.001177812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 48 Maximum DWI gradient std dev = 0.002271853 at pt 36 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 15.76521 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194221 1.573601 -0.311317 2 6 0 0.794897 0.682636 0.476774 3 6 0 -2.186626 1.213846 0.134000 4 6 0 -1.161753 2.055575 -0.003026 5 1 0 0.616845 1.932641 -1.253640 6 1 0 -3.216303 1.496536 0.324638 7 1 0 -1.287305 3.139952 0.073465 8 35 0 -1.958275 -0.678523 -0.011126 9 35 0 2.361241 -0.250073 -0.041486 10 1 0 0.423619 0.352082 1.445789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332561 0.000000 3 C 2.448707 3.047813 0.000000 4 C 1.471737 2.437960 1.333285 0.000000 5 H 1.093386 2.142090 3.209620 2.177742 0.000000 6 H 3.470167 4.095767 1.084662 2.154313 4.168234 7 H 2.190076 3.246017 2.126576 1.094298 2.616218 8 Br 3.129763 3.109785 1.911614 2.847772 3.872113 9 Br 2.845095 1.895249 4.780894 4.210579 3.045731 10 H 2.152243 1.089083 3.045786 2.741233 3.134074 6 7 8 9 10 6 H 0.000000 7 H 2.546555 0.000000 8 Br 2.535006 3.877900 0.000000 9 Br 5.856081 4.981703 4.340819 0.000000 10 H 3.976907 3.547218 2.976268 2.515741 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9897140 0.5981054 0.5063843 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.5122871737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000116 -0.000270 -0.000073 Rot= 1.000000 -0.000046 0.000004 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.566615077549E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.40D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.91D-03 Max=1.71D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.85D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=9.63D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.81D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.37D-06 Max=3.97D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.74D-07 Max=4.08D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.09D-07 Max=9.82D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.45D-08 Max=1.99D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=7.11D-09 Max=3.96D-08 NDo= 33 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 0.000138261 -0.000380825 -0.000004803 2 6 0.000076245 -0.000574771 -0.000181421 3 6 -0.000038917 0.000045307 -0.000009952 4 6 0.000181651 -0.000250542 -0.000024801 5 1 0.000024711 -0.000008013 0.000018750 6 1 0.000007348 0.000030478 -0.000000573 7 1 0.000034289 -0.000019122 -0.000001678 8 35 -0.004510184 -0.000073850 0.000150535 9 35 0.004091480 0.001315292 0.000095884 10 1 -0.000004884 -0.000083954 -0.000041941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004510184 RMS 0.001147388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 48 Maximum DWI gradient std dev = 0.002305504 at pt 36 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 15.94643 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195683 1.569530 -0.311390 2 6 0 0.795732 0.676502 0.474796 3 6 0 -2.187060 1.214285 0.133918 4 6 0 -1.159742 2.052917 -0.003289 5 1 0 0.620122 1.931821 -1.251733 6 1 0 -3.215783 1.500553 0.324688 7 1 0 -1.282918 3.137693 0.073273 8 35 0 -1.965619 -0.678647 -0.010884 9 35 0 2.367905 -0.247933 -0.041329 10 1 0 0.422536 0.341182 1.441400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332534 0.000000 3 C 2.449890 3.049992 0.000000 4 C 1.471654 2.438639 1.333234 0.000000 5 H 1.093457 2.141861 3.211722 2.177428 0.000000 6 H 3.470945 4.098029 1.084719 2.154062 4.169565 7 H 2.189375 3.246454 2.126182 1.094428 2.613682 8 Br 3.133023 3.114060 1.911333 2.847971 3.878183 9 Br 2.845110 1.895440 4.787117 4.211846 3.044856 10 H 2.152342 1.089054 3.046606 2.742402 3.134030 6 7 8 9 10 6 H 0.000000 7 H 2.545468 0.000000 8 Br 2.534646 3.877836 0.000000 9 Br 5.862486 4.980372 4.354982 0.000000 10 H 3.978511 3.549763 2.975309 2.515950 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9985634 0.5947972 0.5042199 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.4790931671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000118 -0.000272 -0.000072 Rot= 1.000000 -0.000046 0.000003 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.565280036091E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.39D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.90D-03 Max=1.71D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.84D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=9.67D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.80D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.36D-06 Max=3.96D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.72D-07 Max=4.05D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.08D-07 Max=9.74D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.43D-08 Max=1.96D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=6.96D-09 Max=3.95D-08 NDo= 33 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 0.000135436 -0.000372353 -0.000007725 2 6 0.000078379 -0.000558392 -0.000179765 3 6 -0.000035252 0.000042216 -0.000006038 4 6 0.000178073 -0.000246690 -0.000023272 5 1 0.000023842 -0.000008162 0.000017955 6 1 0.000007648 0.000029475 0.000000110 7 1 0.000033511 -0.000018930 -0.000001400 8 35 -0.004394875 -0.000070219 0.000143083 9 35 0.003977293 0.001284461 0.000098367 10 1 -0.000004056 -0.000081407 -0.000041315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004394875 RMS 0.001117048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 48 Maximum DWI gradient std dev = 0.002345205 at pt 36 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 16.12766 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197154 1.565444 -0.311496 2 6 0 0.796610 0.670383 0.472784 3 6 0 -2.187464 1.214702 0.133874 4 6 0 -1.157715 2.050231 -0.003543 5 1 0 0.623375 1.930961 -1.249865 6 1 0 -3.215213 1.504550 0.324824 7 1 0 -1.278515 3.135400 0.073111 8 35 0 -1.972968 -0.678768 -0.010648 9 35 0 2.374558 -0.245787 -0.041165 10 1 0 0.421529 0.330316 1.436964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332507 0.000000 3 C 2.451077 3.052186 0.000000 4 C 1.471572 2.439314 1.333183 0.000000 5 H 1.093528 2.141632 3.213811 2.177114 0.000000 6 H 3.471723 4.100299 1.084777 2.153808 4.170879 7 H 2.188672 3.246874 2.125785 1.094559 2.611154 8 Br 3.136308 3.118409 1.911053 2.848179 3.884242 9 Br 2.845123 1.895635 4.793299 4.213083 3.043982 10 H 2.152440 1.089024 3.047463 2.743571 3.133984 6 7 8 9 10 6 H 0.000000 7 H 2.544372 0.000000 8 Br 2.534283 3.877777 0.000000 9 Br 5.868830 4.978998 4.369140 0.000000 10 H 3.980148 3.552287 2.974466 2.516164 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0075054 0.5915162 0.5020685 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.4458875402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000121 -0.000273 -0.000072 Rot= 1.000000 -0.000047 0.000002 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.563980460492E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.39D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.90D-03 Max=1.71D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.83D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=9.71D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.79D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.35D-06 Max=3.95D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.71D-07 Max=4.03D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.08D-07 Max=9.66D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.41D-08 Max=1.93D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=6.80D-09 Max=3.93D-08 NDo= 33 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 0.000132727 -0.000363648 -0.000010194 2 6 0.000080210 -0.000542247 -0.000177822 3 6 -0.000031724 0.000039220 -0.000002676 4 6 0.000174448 -0.000242681 -0.000021868 5 1 0.000023021 -0.000008250 0.000017235 6 1 0.000007924 0.000028481 0.000000691 7 1 0.000032718 -0.000018720 -0.000001151 8 35 -0.004279651 -0.000066778 0.000136204 9 35 0.003863606 0.001253539 0.000100269 10 1 -0.000003281 -0.000078916 -0.000040688 ------------------------------------------------------------------- Cartesian Forces: Max 0.004279651 RMS 0.001086781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 48 Maximum DWI gradient std dev = 0.002390996 at pt 36 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 16.30889 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198637 1.561344 -0.311630 2 6 0 0.797531 0.664276 0.470739 3 6 0 -2.187841 1.215097 0.133864 4 6 0 -1.155673 2.047517 -0.003789 5 1 0 0.626608 1.930066 -1.248029 6 1 0 -3.214593 1.508528 0.325037 7 1 0 -1.274097 3.133072 0.072976 8 35 0 -1.980322 -0.678887 -0.010417 9 35 0 2.381200 -0.243635 -0.040994 10 1 0 0.420597 0.319479 1.432479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332482 0.000000 3 C 2.452270 3.054396 0.000000 4 C 1.471491 2.439987 1.333132 0.000000 5 H 1.093599 2.141403 3.215888 2.176800 0.000000 6 H 3.472502 4.102576 1.084836 2.153552 4.172177 7 H 2.187966 3.247278 2.125386 1.094690 2.608632 8 Br 3.139622 3.122830 1.910773 2.848397 3.890296 9 Br 2.845132 1.895832 4.799438 4.214289 3.043108 10 H 2.152537 1.088994 3.048358 2.744743 3.133937 6 7 8 9 10 6 H 0.000000 7 H 2.543266 0.000000 8 Br 2.533917 3.877724 0.000000 9 Br 5.875113 4.977583 4.383292 0.000000 10 H 3.981819 3.554792 2.973735 2.516382 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0165396 0.5882621 0.4999299 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.4126677069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000123 -0.000274 -0.000073 Rot= 1.000000 -0.000047 0.000002 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.562716263115E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.39D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.90D-03 Max=1.71D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.82D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=9.75D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.79D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.34D-06 Max=3.94D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.70D-07 Max=4.00D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.07D-07 Max=9.57D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.39D-08 Max=1.89D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=6.65D-09 Max=3.91D-08 NDo= 33 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 0.000130111 -0.000354731 -0.000012257 2 6 0.000081759 -0.000526298 -0.000175608 3 6 -0.000028330 0.000036316 0.000000193 4 6 0.000170769 -0.000238518 -0.000020575 5 1 0.000022241 -0.000008287 0.000016580 6 1 0.000008175 0.000027496 0.000001183 7 1 0.000031912 -0.000018493 -0.000000929 8 35 -0.004164468 -0.000063509 0.000129830 9 35 0.003750384 0.001222496 0.000101641 10 1 -0.000002553 -0.000076473 -0.000040057 ------------------------------------------------------------------- Cartesian Forces: Max 0.004164468 RMS 0.001056573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 49 Maximum DWI gradient std dev = 0.002442826 at pt 36 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 16.49011 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200131 1.557233 -0.311791 2 6 0 0.798494 0.658181 0.468664 3 6 0 -2.188190 1.215470 0.133886 4 6 0 -1.153616 2.044775 -0.004027 5 1 0 0.629826 1.929143 -1.246222 6 1 0 -3.213924 1.512486 0.325320 7 1 0 -1.269666 3.130711 0.072867 8 35 0 -1.987681 -0.679003 -0.010190 9 35 0 2.387830 -0.241477 -0.040815 10 1 0 0.419738 0.308667 1.427947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332457 0.000000 3 C 2.453468 3.056620 0.000000 4 C 1.471410 2.440658 1.333082 0.000000 5 H 1.093671 2.141174 3.217955 2.176484 0.000000 6 H 3.473282 4.104861 1.084895 2.153293 4.173459 7 H 2.187258 3.247667 2.124983 1.094823 2.606114 8 Br 3.142966 3.127321 1.910495 2.848626 3.896350 9 Br 2.845138 1.896033 4.805535 4.215464 3.042231 10 H 2.152633 1.088963 3.049290 2.745917 3.133888 6 7 8 9 10 6 H 0.000000 7 H 2.542149 0.000000 8 Br 2.533548 3.877675 0.000000 9 Br 5.881334 4.976128 4.397438 0.000000 10 H 3.983524 3.557282 2.973112 2.516606 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0256659 0.5850348 0.4978040 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.3794308348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000126 -0.000275 -0.000073 Rot= 1.000000 -0.000047 0.000002 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.561487376760E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.39D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.90D-03 Max=1.71D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.81D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=9.79D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.33D-06 Max=3.93D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.68D-07 Max=3.98D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.07D-07 Max=9.49D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.37D-08 Max=1.86D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=6.50D-09 Max=3.89D-08 NDo= 33 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 0.000127563 -0.000345623 -0.000013959 2 6 0.000083047 -0.000510508 -0.000173142 3 6 -0.000025072 0.000033503 0.000002623 4 6 0.000167033 -0.000234203 -0.000019379 5 1 0.000021495 -0.000008278 0.000015983 6 1 0.000008402 0.000026518 0.000001594 7 1 0.000031092 -0.000018250 -0.000000729 8 35 -0.004049286 -0.000060400 0.000123897 9 35 0.003637594 0.001191307 0.000102533 10 1 -0.000001868 -0.000074067 -0.000039420 ------------------------------------------------------------------- Cartesian Forces: Max 0.004049286 RMS 0.001026414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 49 Maximum DWI gradient std dev = 0.002500716 at pt 36 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 16.67134 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201639 1.553111 -0.311975 2 6 0 0.799500 0.652098 0.466559 3 6 0 -2.188510 1.215821 0.133935 4 6 0 -1.151544 2.042005 -0.004259 5 1 0 0.633032 1.928195 -1.244437 6 1 0 -3.213207 1.516424 0.325666 7 1 0 -1.265223 3.128315 0.072782 8 35 0 -1.995045 -0.679118 -0.009967 9 35 0 2.394448 -0.239313 -0.040630 10 1 0 0.418947 0.297876 1.423366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332433 0.000000 3 C 2.454671 3.058860 0.000000 4 C 1.471329 2.441328 1.333032 0.000000 5 H 1.093743 2.140944 3.220013 2.176167 0.000000 6 H 3.474062 4.107155 1.084955 2.153031 4.174725 7 H 2.186548 3.248045 2.124578 1.094956 2.603599 8 Br 3.146343 3.131883 1.910218 2.848866 3.902407 9 Br 2.845140 1.896237 4.811589 4.216609 3.041353 10 H 2.152729 1.088931 3.050260 2.747096 3.133838 6 7 8 9 10 6 H 0.000000 7 H 2.541021 0.000000 8 Br 2.533174 3.877633 0.000000 9 Br 5.887493 4.974633 4.411578 0.000000 10 H 3.985266 3.559760 2.972595 2.516835 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0348840 0.5818340 0.4956908 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.3461739014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000128 -0.000277 -0.000073 Rot= 1.000000 -0.000047 0.000001 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.560293752905E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.39D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.90D-03 Max=1.70D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.80D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=9.84D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.91D-05 Max=1.77D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.32D-06 Max=3.92D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.67D-07 Max=3.95D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.07D-07 Max=9.41D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.35D-08 Max=1.83D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=6.34D-09 Max=3.87D-08 NDo= 33 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 0.000125062 -0.000336343 -0.000015339 2 6 0.000084090 -0.000494845 -0.000170436 3 6 -0.000021948 0.000030780 0.000004663 4 6 0.000163234 -0.000229738 -0.000018268 5 1 0.000020777 -0.000008230 0.000015435 6 1 0.000008606 0.000025548 0.000001934 7 1 0.000030260 -0.000017990 -0.000000550 8 35 -0.003934065 -0.000057436 0.000118347 9 35 0.003525206 0.001159947 0.000102988 10 1 -0.000001222 -0.000071693 -0.000038774 ------------------------------------------------------------------- Cartesian Forces: Max 0.003934065 RMS 0.000996291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 15 Maximum DWI gradient std dev = 0.002564833 at pt 36 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 16.85257 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203162 1.548981 -0.312180 2 6 0 0.800546 0.646025 0.464425 3 6 0 -2.188801 1.216150 0.134009 4 6 0 -1.149455 2.039208 -0.004484 5 1 0 0.636230 1.927228 -1.242671 6 1 0 -3.212442 1.520341 0.326070 7 1 0 -1.260769 3.125887 0.072719 8 35 0 -2.002414 -0.679230 -0.009748 9 35 0 2.401055 -0.237142 -0.040438 10 1 0 0.418225 0.287105 1.418736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332409 0.000000 3 C 2.455880 3.061114 0.000000 4 C 1.471249 2.441995 1.332983 0.000000 5 H 1.093815 2.140715 3.222061 2.175849 0.000000 6 H 3.474842 4.109458 1.085016 2.152766 4.175976 7 H 2.185835 3.248411 2.124169 1.095090 2.601084 8 Br 3.149755 3.136515 1.909941 2.849118 3.908473 9 Br 2.845138 1.896443 4.817600 4.217722 3.040471 10 H 2.152825 1.088899 3.051268 2.748280 3.133786 6 7 8 9 10 6 H 0.000000 7 H 2.539880 0.000000 8 Br 2.532796 3.877597 0.000000 9 Br 5.893591 4.973100 4.425711 0.000000 10 H 3.987046 3.562228 2.972181 2.517069 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0441937 0.5786595 0.4935901 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.3128937151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000131 -0.000278 -0.000073 Rot= 1.000000 -0.000047 0.000001 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.559135360049E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.38D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.90D-03 Max=1.70D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.79D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=9.88D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.76D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.31D-06 Max=3.91D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.65D-07 Max=3.92D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.06D-07 Max=9.33D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.33D-08 Max=1.79D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=6.19D-09 Max=3.86D-08 NDo= 33 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 0.000122588 -0.000326909 -0.000016434 2 6 0.000084901 -0.000479280 -0.000167503 3 6 -0.000018960 0.000028147 0.000006361 4 6 0.000159369 -0.000225126 -0.000017231 5 1 0.000020083 -0.000008150 0.000014929 6 1 0.000008787 0.000024584 0.000002210 7 1 0.000029416 -0.000017714 -0.000000389 8 35 -0.003818763 -0.000054605 0.000113129 9 35 0.003413191 0.001128394 0.000103045 10 1 -0.000000612 -0.000069343 -0.000038116 ------------------------------------------------------------------- Cartesian Forces: Max 0.003818763 RMS 0.000966196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 15 Maximum DWI gradient std dev = 0.002635258 at pt 36 Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 17.03379 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204700 1.544844 -0.312404 2 6 0 0.801635 0.639961 0.462264 3 6 0 -2.189064 1.216457 0.134106 4 6 0 -1.147352 2.036383 -0.004703 5 1 0 0.639423 1.926245 -1.240919 6 1 0 -3.211629 1.524238 0.326525 7 1 0 -1.256305 3.123425 0.072678 8 35 0 -2.009787 -0.679341 -0.009531 9 35 0 2.407649 -0.234966 -0.040241 10 1 0 0.417570 0.276349 1.414058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332386 0.000000 3 C 2.457096 3.063383 0.000000 4 C 1.471168 2.442662 1.332934 0.000000 5 H 1.093888 2.140484 3.224102 2.175529 0.000000 6 H 3.475624 4.111770 1.085077 2.152497 4.177211 7 H 2.185118 3.248766 2.123757 1.095225 2.598569 8 Br 3.153203 3.141217 1.909666 2.849382 3.914551 9 Br 2.845132 1.896653 4.823567 4.218805 3.039586 10 H 2.152920 1.088867 3.052314 2.749469 3.133733 6 7 8 9 10 6 H 0.000000 7 H 2.538726 0.000000 8 Br 2.532414 3.877567 0.000000 9 Br 5.899627 4.971529 4.439837 0.000000 10 H 3.988864 3.564688 2.971870 2.517309 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0535949 0.5755111 0.4915019 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.2795869265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000134 -0.000279 -0.000073 Rot= 1.000000 -0.000048 0.000000 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.558012182215E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.38D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.90D-03 Max=1.70D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.41D-04 Max=2.78D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=9.92D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.76D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.30D-06 Max=3.91D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.64D-07 Max=3.89D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.06D-07 Max=9.26D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.32D-08 Max=1.77D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=6.04D-09 Max=3.84D-08 NDo= 33 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 0.000120123 -0.000317336 -0.000017278 2 6 0.000085494 -0.000463789 -0.000164355 3 6 -0.000016108 0.000025602 0.000007756 4 6 0.000155433 -0.000220366 -0.000016259 5 1 0.000019408 -0.000008042 0.000014458 6 1 0.000008946 0.000023628 0.000002431 7 1 0.000028561 -0.000017421 -0.000000245 8 35 -0.003703345 -0.000051895 0.000108198 9 35 0.003301524 0.001096629 0.000102740 10 1 -0.000000036 -0.000067011 -0.000037445 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703345 RMS 0.000936118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 15 Maximum DWI gradient std dev = 0.002712207 at pt 36 Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 17.21502 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206256 1.540701 -0.312645 2 6 0 0.802764 0.633908 0.460077 3 6 0 -2.189299 1.216741 0.134222 4 6 0 -1.145232 2.033532 -0.004917 5 1 0 0.642613 1.925250 -1.239180 6 1 0 -3.210768 1.528115 0.327026 7 1 0 -1.251831 3.120930 0.072657 8 35 0 -2.017165 -0.679451 -0.009318 9 35 0 2.414231 -0.232784 -0.040039 10 1 0 0.416980 0.265608 1.409331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332364 0.000000 3 C 2.458317 3.065667 0.000000 4 C 1.471088 2.443329 1.332885 0.000000 5 H 1.093962 2.140253 3.226135 2.175206 0.000000 6 H 3.476405 4.114091 1.085139 2.152225 4.178429 7 H 2.184399 3.249113 2.123340 1.095362 2.596053 8 Br 3.156689 3.145988 1.909391 2.849659 3.920644 9 Br 2.845122 1.896865 4.829490 4.219858 3.038697 10 H 2.153014 1.088833 3.053399 2.750665 3.133677 6 7 8 9 10 6 H 0.000000 7 H 2.537558 0.000000 8 Br 2.532027 3.877545 0.000000 9 Br 5.905601 4.969921 4.453957 0.000000 10 H 3.990722 3.567141 2.971660 2.517554 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0630876 0.5723884 0.4894260 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.2462500658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000136 -0.000280 -0.000074 Rot= 1.000000 -0.000048 0.000000 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.556924217547E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.38D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.89D-03 Max=1.70D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.40D-04 Max=2.77D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=9.97D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.75D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.29D-06 Max=3.90D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.63D-07 Max=3.86D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.06D-07 Max=9.18D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.30D-08 Max=1.76D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=5.89D-09 Max=3.82D-08 NDo= 33 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 0.000117649 -0.000307639 -0.000017902 2 6 0.000085877 -0.000448348 -0.000161001 3 6 -0.000013392 0.000023147 0.000008887 4 6 0.000151421 -0.000215460 -0.000015344 5 1 0.000018747 -0.000007911 0.000014018 6 1 0.000009083 0.000022677 0.000002602 7 1 0.000027697 -0.000017113 -0.000000116 8 35 -0.003587774 -0.000049295 0.000103511 9 35 0.003190181 0.001064634 0.000102104 10 1 0.000000511 -0.000064692 -0.000036758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003587774 RMS 0.000906048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 12 Maximum DWI gradient std dev = 0.002796114 at pt 36 Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 17.39625 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207829 1.536554 -0.312902 2 6 0 0.803934 0.627864 0.457864 3 6 0 -2.189505 1.217001 0.134356 4 6 0 -1.143098 2.030653 -0.005126 5 1 0 0.645804 1.924245 -1.237449 6 1 0 -3.209861 1.531970 0.327570 7 1 0 -1.247350 3.118403 0.072655 8 35 0 -2.024549 -0.679558 -0.009106 9 35 0 2.420801 -0.230596 -0.039831 10 1 0 0.416455 0.254880 1.404557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332343 0.000000 3 C 2.459545 3.067966 0.000000 4 C 1.471007 2.443994 1.332836 0.000000 5 H 1.094036 2.140022 3.228160 2.174882 0.000000 6 H 3.477187 4.116423 1.085202 2.151949 4.179631 7 H 2.183677 3.249451 2.122920 1.095499 2.593534 8 Br 3.160215 3.150830 1.909118 2.849951 3.926754 9 Br 2.845107 1.897080 4.835370 4.220880 3.037802 10 H 2.153109 1.088800 3.054523 2.751868 3.133620 6 7 8 9 10 6 H 0.000000 7 H 2.536376 0.000000 8 Br 2.531634 3.877529 0.000000 9 Br 5.911513 4.968277 4.468070 0.000000 10 H 3.992622 3.569590 2.971551 2.517806 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0726716 0.5692914 0.4873623 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.2128795571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000139 -0.000281 -0.000074 Rot= 1.000000 -0.000048 0.000000 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.555871476973E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.37D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.89D-03 Max=1.70D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.40D-04 Max=2.77D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=1.00D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.74D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.28D-06 Max=3.89D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.61D-07 Max=3.83D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.06D-07 Max=9.10D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.28D-08 Max=1.75D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=5.75D-09 Max=3.79D-08 NDo= 33 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 0.000115152 -0.000297830 -0.000018333 2 6 0.000086059 -0.000432942 -0.000157450 3 6 -0.000010813 0.000020781 0.000009786 4 6 0.000147333 -0.000210409 -0.000014479 5 1 0.000018097 -0.000007761 0.000013601 6 1 0.000009198 0.000021733 0.000002731 7 1 0.000026823 -0.000016789 0.000000001 8 35 -0.003472016 -0.000046796 0.000099032 9 35 0.003079139 0.001032394 0.000101165 10 1 0.000001028 -0.000062382 -0.000036053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472016 RMS 0.000875979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 12 Maximum DWI gradient std dev = 0.002887215 at pt 36 Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 17.57748 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209420 1.532404 -0.313173 2 6 0 0.805145 0.621831 0.455626 3 6 0 -2.189682 1.217239 0.134507 4 6 0 -1.140947 2.027748 -0.005330 5 1 0 0.648996 1.923233 -1.235725 6 1 0 -3.208908 1.535803 0.328152 7 1 0 -1.242861 3.115843 0.072672 8 35 0 -2.031937 -0.679665 -0.008897 9 35 0 2.427359 -0.228402 -0.039619 10 1 0 0.415994 0.244165 1.399734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332323 0.000000 3 C 2.460780 3.070280 0.000000 4 C 1.470927 2.444660 1.332788 0.000000 5 H 1.094110 2.139790 3.230179 2.174555 0.000000 6 H 3.477970 4.118764 1.085266 2.151669 4.180817 7 H 2.182951 3.249782 2.122497 1.095637 2.591012 8 Br 3.163782 3.155742 1.908846 2.850256 3.932885 9 Br 2.845087 1.897298 4.841205 4.221872 3.036903 10 H 2.153203 1.088765 3.055687 2.753079 3.133561 6 7 8 9 10 6 H 0.000000 7 H 2.535180 0.000000 8 Br 2.531237 3.877522 0.000000 9 Br 5.917362 4.966598 4.482176 0.000000 10 H 3.994563 3.572035 2.971543 2.518064 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0823469 0.5662196 0.4853107 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.1794717302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000142 -0.000282 -0.000074 Rot= 1.000000 -0.000049 -0.000001 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.554853982966E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.37D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.89D-03 Max=1.69D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.40D-04 Max=2.76D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=1.01D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.73D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.27D-06 Max=3.88D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.60D-07 Max=3.79D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.05D-07 Max=9.03D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.27D-08 Max=1.74D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=5.60D-09 Max=3.77D-08 NDo= 33 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 0.000112618 -0.000287924 -0.000018595 2 6 0.000086045 -0.000417551 -0.000153710 3 6 -0.000008373 0.000018505 0.000010483 4 6 0.000143164 -0.000205213 -0.000013657 5 1 0.000017454 -0.000007596 0.000013204 6 1 0.000009292 0.000020795 0.000002821 7 1 0.000025939 -0.000016449 0.000000106 8 35 -0.003356038 -0.000044387 0.000094728 9 35 0.002968379 0.000999895 0.000099948 10 1 0.000001518 -0.000060076 -0.000035328 ------------------------------------------------------------------- Cartesian Forces: Max 0.003356038 RMS 0.000845901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 12 Maximum DWI gradient std dev = 0.002985828 at pt 36 Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 17.75870 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211031 1.528252 -0.313456 2 6 0 0.806398 0.615807 0.453365 3 6 0 -2.189831 1.217453 0.134671 4 6 0 -1.138782 2.024817 -0.005530 5 1 0 0.652190 1.922216 -1.234005 6 1 0 -3.207908 1.539615 0.328769 7 1 0 -1.238366 3.113251 0.072706 8 35 0 -2.039330 -0.679770 -0.008690 9 35 0 2.433904 -0.226202 -0.039402 10 1 0 0.415597 0.233462 1.394865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332303 0.000000 3 C 2.462022 3.072610 0.000000 4 C 1.470846 2.445325 1.332741 0.000000 5 H 1.094185 2.139557 3.232190 2.174226 0.000000 6 H 3.478753 4.121116 1.085331 2.151386 4.181986 7 H 2.182223 3.250105 2.122068 1.095777 2.588487 8 Br 3.167391 3.160725 1.908575 2.850577 3.939037 9 Br 2.845062 1.897519 4.846996 4.222833 3.035998 10 H 2.153297 1.088731 3.056891 2.754297 3.133500 6 7 8 9 10 6 H 0.000000 7 H 2.533968 0.000000 8 Br 2.530834 3.877522 0.000000 9 Br 5.923150 4.964885 4.496276 0.000000 10 H 3.996547 3.574477 2.971637 2.518328 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0921134 0.5631727 0.4832711 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.1460228497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000144 -0.000283 -0.000075 Rot= 1.000000 -0.000049 -0.000001 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.553871768379E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.36D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.89D-03 Max=1.69D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.40D-04 Max=2.75D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=1.01D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.73D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.26D-06 Max=3.87D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.58D-07 Max=3.76D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.05D-07 Max=8.95D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.25D-08 Max=1.72D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=5.46D-09 Max=3.75D-08 NDo= 33 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 0.000110032 -0.000277930 -0.000018711 2 6 0.000085841 -0.000402165 -0.000149785 3 6 -0.000006071 0.000016321 0.000011005 4 6 0.000138912 -0.000199872 -0.000012872 5 1 0.000016817 -0.000007418 0.000012821 6 1 0.000009365 0.000019862 0.000002879 7 1 0.000025048 -0.000016094 0.000000200 8 35 -0.003239811 -0.000042060 0.000090571 9 35 0.002857883 0.000967128 0.000098474 10 1 0.000001983 -0.000057772 -0.000034581 ------------------------------------------------------------------- Cartesian Forces: Max 0.003239811 RMS 0.000815810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 12 Maximum DWI gradient std dev = 0.003092662 at pt 36 Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 17.93993 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212661 1.524098 -0.313751 2 6 0 0.807692 0.609795 0.451081 3 6 0 -2.189951 1.217643 0.134849 4 6 0 -1.136600 2.021859 -0.005725 5 1 0 0.655390 1.921196 -1.232288 6 1 0 -3.206862 1.543405 0.329417 7 1 0 -1.233866 3.110627 0.072757 8 35 0 -2.046729 -0.679873 -0.008485 9 35 0 2.440437 -0.223997 -0.039180 10 1 0 0.415264 0.222772 1.389949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332284 0.000000 3 C 2.463271 3.074955 0.000000 4 C 1.470766 2.445991 1.332694 0.000000 5 H 1.094261 2.139323 3.234195 2.173895 0.000000 6 H 3.479537 4.123478 1.085396 2.151098 4.183138 7 H 2.181491 3.250422 2.121636 1.095917 2.585958 8 Br 3.171044 3.165780 1.908305 2.850912 3.945212 9 Br 2.845033 1.897742 4.852743 4.223765 3.035087 10 H 2.153390 1.088696 3.058136 2.755523 3.133438 6 7 8 9 10 6 H 0.000000 7 H 2.532740 0.000000 8 Br 2.530426 3.877530 0.000000 9 Br 5.928876 4.963139 4.510369 0.000000 10 H 3.998575 3.576916 2.971834 2.518598 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1019713 0.5601506 0.4812433 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.1125290825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000147 -0.000284 -0.000075 Rot= 1.000000 -0.000049 -0.000001 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.552924875285E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.36D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.89D-03 Max=1.69D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.39D-04 Max=2.74D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=1.02D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.72D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.25D-06 Max=3.86D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.57D-07 Max=3.72D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.05D-07 Max=8.88D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.24D-08 Max=1.71D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=5.33D-09 Max=3.73D-08 NDo= 33 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 0.000107383 -0.000267860 -0.000018701 2 6 0.000085450 -0.000386768 -0.000145682 3 6 -0.000003910 0.000014227 0.000011378 4 6 0.000134580 -0.000194385 -0.000012123 5 1 0.000016182 -0.000007231 0.000012450 6 1 0.000009418 0.000018933 0.000002909 7 1 0.000024150 -0.000015723 0.000000283 8 35 -0.003123309 -0.000039805 0.000086538 9 35 0.002747635 0.000934078 0.000096757 10 1 0.000002421 -0.000055466 -0.000033809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003123309 RMS 0.000785697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 12 Maximum DWI gradient std dev = 0.003207736 at pt 36 Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 18.12116 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214311 1.519944 -0.314056 2 6 0 0.809028 0.603794 0.448776 3 6 0 -2.190043 1.217810 0.135038 4 6 0 -1.134404 2.018875 -0.005917 5 1 0 0.658594 1.920173 -1.230573 6 1 0 -3.205770 1.547172 0.330096 7 1 0 -1.229360 3.107970 0.072826 8 35 0 -2.054132 -0.679976 -0.008281 9 35 0 2.446958 -0.221787 -0.038955 10 1 0 0.414996 0.212095 1.384987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332265 0.000000 3 C 2.464526 3.077315 0.000000 4 C 1.470685 2.446656 1.332647 0.000000 5 H 1.094337 2.139088 3.236192 2.173560 0.000000 6 H 3.480321 4.125852 1.085463 2.150806 4.184271 7 H 2.180755 3.250733 2.121200 1.096059 2.583424 8 Br 3.174741 3.170907 1.908036 2.851263 3.951412 9 Br 2.844998 1.897967 4.858445 4.224667 3.034170 10 H 2.153483 1.088660 3.059422 2.756757 3.133373 6 7 8 9 10 6 H 0.000000 7 H 2.531497 0.000000 8 Br 2.530012 3.877546 0.000000 9 Br 5.934539 4.961360 4.524455 0.000000 10 H 4.000647 3.579353 2.972134 2.518875 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1119204 0.5571529 0.4792273 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.0789865427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000150 -0.000285 -0.000075 Rot= 1.000000 -0.000050 -0.000001 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.552013353995E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.35D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.89D-03 Max=1.69D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.39D-04 Max=2.73D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=1.02D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.71D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.24D-06 Max=3.85D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.55D-07 Max=3.68D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.04D-07 Max=8.81D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.23D-08 Max=1.70D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=5.19D-09 Max=3.71D-08 NDo= 33 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 0.000104666 -0.000257722 -0.000018581 2 6 0.000084874 -0.000371362 -0.000141409 3 6 -0.000001887 0.000012233 0.000011614 4 6 0.000130151 -0.000188760 -0.000011396 5 1 0.000015547 -0.000007040 0.000012084 6 1 0.000009449 0.000018013 0.000002912 7 1 0.000023242 -0.000015337 0.000000360 8 35 -0.003006499 -0.000037617 0.000082605 9 35 0.002637620 0.000900748 0.000094825 10 1 0.000002837 -0.000053157 -0.000033013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006499 RMS 0.000755558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 12 Maximum DWI gradient std dev = 0.003334484 at pt 71 Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 18.30239 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215982 1.515790 -0.314371 2 6 0 0.810406 0.597805 0.446450 3 6 0 -2.190106 1.217951 0.135239 4 6 0 -1.132192 2.015865 -0.006104 5 1 0 0.661804 1.919149 -1.228858 6 1 0 -3.204633 1.550917 0.330801 7 1 0 -1.224851 3.105282 0.072911 8 35 0 -2.061542 -0.680077 -0.008079 9 35 0 2.453466 -0.219571 -0.038725 10 1 0 0.414793 0.201432 1.379981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332248 0.000000 3 C 2.465789 3.079692 0.000000 4 C 1.470604 2.447322 1.332601 0.000000 5 H 1.094414 2.138852 3.238182 2.173223 0.000000 6 H 3.481105 4.128236 1.085530 2.150510 4.185387 7 H 2.180016 3.251037 2.120759 1.096202 2.580887 8 Br 3.178484 3.176108 1.907769 2.851631 3.957637 9 Br 2.844959 1.898195 4.864102 4.225539 3.033248 10 H 2.153576 1.088624 3.060750 2.757999 3.133306 6 7 8 9 10 6 H 0.000000 7 H 2.530237 0.000000 8 Br 2.529591 3.877571 0.000000 9 Br 5.940140 4.959548 4.538535 0.000000 10 H 4.002765 3.581788 2.972541 2.519159 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1219609 0.5541793 0.4772228 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.0453913232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000152 -0.000286 -0.000076 Rot= 1.000000 -0.000050 -0.000002 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.551137261970E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.35D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.89D-03 Max=1.68D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.39D-04 Max=2.72D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.03D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.71D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.23D-06 Max=3.84D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.54D-07 Max=3.64D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.04D-07 Max=8.74D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.21D-08 Max=1.68D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=5.08D-09 Max=3.68D-08 NDo= 33 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 0.000101865 -0.000247527 -0.000018368 2 6 0.000084115 -0.000355935 -0.000136965 3 6 -0.000000006 0.000010336 0.000011739 4 6 0.000125633 -0.000182990 -0.000010696 5 1 0.000014909 -0.000006843 0.000011720 6 1 0.000009459 0.000017099 0.000002894 7 1 0.000022326 -0.000014937 0.000000431 8 35 -0.002889362 -0.000035491 0.000078747 9 35 0.002527830 0.000867132 0.000092688 10 1 0.000003230 -0.000050843 -0.000032191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889362 RMS 0.000725387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 16 Maximum DWI gradient std dev = 0.003470506 at pt 71 Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 18.48361 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217674 1.511637 -0.314695 2 6 0 0.811827 0.591829 0.444103 3 6 0 -2.190140 1.218068 0.135449 4 6 0 -1.129965 2.012828 -0.006288 5 1 0 0.665019 1.918125 -1.227143 6 1 0 -3.203450 1.554637 0.331531 7 1 0 -1.220337 3.102561 0.073012 8 35 0 -2.068956 -0.680178 -0.007879 9 35 0 2.459962 -0.217350 -0.038492 10 1 0 0.414655 0.190786 1.374931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332231 0.000000 3 C 2.467059 3.082085 0.000000 4 C 1.470523 2.447988 1.332555 0.000000 5 H 1.094492 2.138616 3.240165 2.172884 0.000000 6 H 3.481889 4.130633 1.085599 2.150210 4.186483 7 H 2.179274 3.251335 2.120313 1.096346 2.578345 8 Br 3.182274 3.181384 1.907503 2.852015 3.963887 9 Br 2.844914 1.898425 4.869715 4.226382 3.032320 10 H 2.153668 1.088587 3.062121 2.759249 3.133237 6 7 8 9 10 6 H 0.000000 7 H 2.528960 0.000000 8 Br 2.529165 3.877604 0.000000 9 Br 5.945679 4.957706 4.552609 0.000000 10 H 4.004929 3.584219 2.973057 2.519449 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1320930 0.5512295 0.4752298 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.0117394561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000155 -0.000287 -0.000076 Rot= 1.000000 -0.000050 -0.000002 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.550296662835E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.34D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.88D-03 Max=1.68D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.39D-04 Max=2.71D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.03D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.70D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.22D-06 Max=3.83D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.53D-07 Max=3.60D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.04D-07 Max=8.67D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.20D-08 Max=1.67D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=5.07D-09 Max=3.66D-08 NDo= 33 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 0.000098967 -0.000237284 -0.000018072 2 6 0.000083172 -0.000340475 -0.000132354 3 6 0.000001726 0.000008529 0.000011772 4 6 0.000121038 -0.000177070 -0.000010023 5 1 0.000014270 -0.000006642 0.000011362 6 1 0.000009451 0.000016185 0.000002858 7 1 0.000021410 -0.000014521 0.000000487 8 35 -0.002771883 -0.000033413 0.000074958 9 35 0.002418252 0.000833213 0.000090347 10 1 0.000003597 -0.000048522 -0.000031336 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771883 RMS 0.000695180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000000 at pt 16 Maximum DWI gradient std dev = 0.003615699 at pt 71 Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 18.66484 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219388 1.507485 -0.315027 2 6 0 0.813292 0.585868 0.441739 3 6 0 -2.190146 1.218160 0.135668 4 6 0 -1.127723 2.009765 -0.006468 5 1 0 0.668240 1.917099 -1.225428 6 1 0 -3.202222 1.558334 0.332285 7 1 0 -1.215821 3.099809 0.073130 8 35 0 -2.076377 -0.680278 -0.007680 9 35 0 2.466445 -0.215124 -0.038255 10 1 0 0.414584 0.180158 1.369840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332214 0.000000 3 C 2.468336 3.084495 0.000000 4 C 1.470442 2.448655 1.332510 0.000000 5 H 1.094570 2.138378 3.242139 2.172541 0.000000 6 H 3.482673 4.133040 1.085668 2.149905 4.187561 7 H 2.178528 3.251626 2.119863 1.096491 2.575800 8 Br 3.186111 3.186736 1.907239 2.852416 3.970164 9 Br 2.844865 1.898657 4.875284 4.227196 3.031386 10 H 2.153759 1.088550 3.063535 2.760506 3.133165 6 7 8 9 10 6 H 0.000000 7 H 2.527666 0.000000 8 Br 2.528732 3.877646 0.000000 9 Br 5.951155 4.955832 4.566676 0.000000 10 H 4.007140 3.586647 2.973684 2.519745 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1423166 0.5483032 0.4732482 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.9780268528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000158 -0.000288 -0.000076 Rot= 1.000000 -0.000051 -0.000002 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.549491625572E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.34D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.88D-03 Max=1.68D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.38D-04 Max=2.70D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.04D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.69D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.21D-06 Max=3.83D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.51D-07 Max=3.58D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.04D-07 Max=8.70D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.19D-08 Max=1.65D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=5.06D-09 Max=3.64D-08 NDo= 33 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 0.000095977 -0.000226999 -0.000017711 2 6 0.000082045 -0.000324996 -0.000127583 3 6 0.000003323 0.000006831 0.000011716 4 6 0.000116338 -0.000171014 -0.000009364 5 1 0.000013625 -0.000006443 0.000010998 6 1 0.000009420 0.000015282 0.000002805 7 1 0.000020483 -0.000014090 0.000000543 8 35 -0.002654031 -0.000031384 0.000071220 9 35 0.002308876 0.000799006 0.000087830 10 1 0.000003944 -0.000046194 -0.000030454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654031 RMS 0.000664933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 40 Maximum DWI gradient std dev = 0.003775608 at pt 71 Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 18.84607 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221122 1.503335 -0.315368 2 6 0 0.814801 0.579923 0.439356 3 6 0 -2.190123 1.218227 0.135895 4 6 0 -1.125466 2.006676 -0.006644 5 1 0 0.671467 1.916072 -1.223714 6 1 0 -3.200949 1.562007 0.333062 7 1 0 -1.211303 3.097025 0.073264 8 35 0 -2.083803 -0.680376 -0.007482 9 35 0 2.472917 -0.212893 -0.038014 10 1 0 0.414581 0.169551 1.364710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332199 0.000000 3 C 2.469621 3.086922 0.000000 4 C 1.470361 2.449322 1.332465 0.000000 5 H 1.094648 2.138140 3.244106 2.172196 0.000000 6 H 3.483457 4.135460 1.085739 2.149595 4.188618 7 H 2.177779 3.251911 2.119409 1.096638 2.573251 8 Br 3.189995 3.192165 1.906976 2.852834 3.976465 9 Br 2.844810 1.898891 4.880808 4.227982 3.030446 10 H 2.153849 1.088513 3.064993 2.761771 3.133092 6 7 8 9 10 6 H 0.000000 7 H 2.526355 0.000000 8 Br 2.528293 3.877698 0.000000 9 Br 5.956569 4.953929 4.580738 0.000000 10 H 4.009399 3.589071 2.974425 2.520049 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1526320 0.5454001 0.4712778 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.9442495182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000161 -0.000289 -0.000076 Rot= 1.000000 -0.000051 -0.000002 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.548722223472E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.33D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.88D-03 Max=1.68D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.38D-04 Max=2.69D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.04D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.69D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.20D-06 Max=3.82D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.50D-07 Max=3.60D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.03D-07 Max=8.75D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.18D-08 Max=1.64D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=5.05D-09 Max=3.61D-08 NDo= 33 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 0.000092878 -0.000216682 -0.000017289 2 6 0.000080735 -0.000309486 -0.000122654 3 6 0.000004771 0.000005235 0.000011592 4 6 0.000111551 -0.000164812 -0.000008723 5 1 0.000012975 -0.000006243 0.000010630 6 1 0.000009370 0.000014383 0.000002736 7 1 0.000019553 -0.000013645 0.000000591 8 35 -0.002535795 -0.000029395 0.000067520 9 35 0.002199698 0.000764502 0.000085136 10 1 0.000004264 -0.000043858 -0.000029539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535795 RMS 0.000634643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 36 Maximum DWI gradient std dev = 0.003948267 at pt 71 Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 19.02730 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222878 1.499188 -0.315717 2 6 0 0.816354 0.573994 0.436956 3 6 0 -2.190071 1.218268 0.136131 4 6 0 -1.123195 2.003561 -0.006816 5 1 0 0.674698 1.915044 -1.222001 6 1 0 -3.199630 1.565654 0.333861 7 1 0 -1.206782 3.094209 0.073415 8 35 0 -2.091235 -0.680474 -0.007286 9 35 0 2.479376 -0.210658 -0.037770 10 1 0 0.414646 0.158968 1.359541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332184 0.000000 3 C 2.470912 3.089366 0.000000 4 C 1.470280 2.449989 1.332421 0.000000 5 H 1.094727 2.137901 3.246063 2.171849 0.000000 6 H 3.484241 4.137892 1.085810 2.149281 4.189654 7 H 2.177027 3.252188 2.118950 1.096785 2.570700 8 Br 3.193928 3.197674 1.906714 2.853270 3.982792 9 Br 2.844751 1.899127 4.886287 4.228739 3.029500 10 H 2.153939 1.088475 3.066497 2.763044 3.133016 6 7 8 9 10 6 H 0.000000 7 H 2.525026 0.000000 8 Br 2.527848 3.877758 0.000000 9 Br 5.961921 4.951996 4.594794 0.000000 10 H 4.011706 3.591489 2.975285 2.520359 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1630393 0.5425198 0.4693185 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.9104033115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000163 -0.000289 -0.000077 Rot= 1.000000 -0.000051 -0.000002 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.547988533452E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.33D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.88D-03 Max=1.67D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.37D-04 Max=2.69D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.05D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.69D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.19D-06 Max=3.81D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.48D-07 Max=3.61D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.03D-07 Max=8.80D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.17D-08 Max=1.62D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=5.04D-09 Max=3.59D-08 NDo= 33 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 0.000089666 -0.000206335 -0.000016816 2 6 0.000079237 -0.000293951 -0.000117569 3 6 0.000006074 0.000003743 0.000011406 4 6 0.000106672 -0.000158468 -0.000008100 5 1 0.000012318 -0.000006044 0.000010256 6 1 0.000009300 0.000013491 0.000002656 7 1 0.000018617 -0.000013185 0.000000632 8 35 -0.002417159 -0.000027440 0.000063849 9 35 0.002090712 0.000729705 0.000082276 10 1 0.000004562 -0.000041515 -0.000028591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417159 RMS 0.000604307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 38 Maximum DWI gradient std dev = 0.004136221 at pt 71 Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 19.20853 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224656 1.495042 -0.316073 2 6 0 0.817954 0.568084 0.434542 3 6 0 -2.189992 1.218282 0.136375 4 6 0 -1.120908 2.000419 -0.006984 5 1 0 0.677933 1.914013 -1.220289 6 1 0 -3.198267 1.569276 0.334681 7 1 0 -1.202260 3.091362 0.073582 8 35 0 -2.098673 -0.680572 -0.007091 9 35 0 2.485822 -0.208418 -0.037523 10 1 0 0.414783 0.148412 1.354338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332170 0.000000 3 C 2.472211 3.091828 0.000000 4 C 1.470199 2.450656 1.332377 0.000000 5 H 1.094807 2.137661 3.248010 2.171498 0.000000 6 H 3.485024 4.140337 1.085883 2.148962 4.190668 7 H 2.176271 3.252458 2.118486 1.096934 2.568147 8 Br 3.197909 3.203263 1.906454 2.853723 3.989142 9 Br 2.844686 1.899365 4.891723 4.229468 3.028550 10 H 2.154027 1.088438 3.068047 2.764322 3.132938 6 7 8 9 10 6 H 0.000000 7 H 2.523680 0.000000 8 Br 2.527396 3.877827 0.000000 9 Br 5.967211 4.950035 4.608845 0.000000 10 H 4.014061 3.593900 2.976267 2.520676 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1735390 0.5396621 0.4673701 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.8764840866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000166 -0.000290 -0.000077 Rot= 1.000000 -0.000052 -0.000003 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.547290635046E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.32D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.88D-03 Max=1.67D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.37D-04 Max=2.68D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.05D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.69D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.18D-06 Max=3.80D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.47D-07 Max=3.62D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.03D-07 Max=8.84D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.16D-08 Max=1.61D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=5.02D-09 Max=3.56D-08 NDo= 33 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 0.000086336 -0.000195971 -0.000016303 2 6 0.000077549 -0.000278394 -0.000112332 3 6 0.000007231 0.000002361 0.000011166 4 6 0.000101700 -0.000151980 -0.000007488 5 1 0.000011656 -0.000005847 0.000009874 6 1 0.000009210 0.000012605 0.000002565 7 1 0.000017678 -0.000012711 0.000000668 8 35 -0.002298110 -0.000025517 0.000060201 9 35 0.001981914 0.000694620 0.000079258 10 1 0.000004835 -0.000039165 -0.000027609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298110 RMS 0.000573922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 40 Maximum DWI gradient std dev = 0.004342200 at pt 71 Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 19.38975 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226455 1.490899 -0.316437 2 6 0 0.819600 0.562195 0.432113 3 6 0 -2.189884 1.218271 0.136626 4 6 0 -1.118608 1.997251 -0.007148 5 1 0 0.681169 1.912976 -1.218582 6 1 0 -3.196859 1.572873 0.335522 7 1 0 -1.197736 3.088482 0.073766 8 35 0 -2.106118 -0.680668 -0.006898 9 35 0 2.492257 -0.206174 -0.037272 10 1 0 0.414993 0.137888 1.349103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332156 0.000000 3 C 2.473517 3.094308 0.000000 4 C 1.470118 2.451324 1.332334 0.000000 5 H 1.094888 2.137421 3.249946 2.171145 0.000000 6 H 3.485807 4.142794 1.085956 2.148638 4.191660 7 H 2.175512 3.252720 2.118018 1.097084 2.565592 8 Br 3.201939 3.208935 1.906196 2.854195 3.995515 9 Br 2.844617 1.899604 4.897114 4.230170 3.027595 10 H 2.154114 1.088399 3.069643 2.765607 3.132857 6 7 8 9 10 6 H 0.000000 7 H 2.522316 0.000000 8 Br 2.526937 3.877906 0.000000 9 Br 5.972439 4.948045 4.622890 0.000000 10 H 4.016466 3.596302 2.977377 2.521000 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1841311 0.5368267 0.4654326 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.8424877036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000169 -0.000291 -0.000077 Rot= 1.000000 -0.000052 -0.000003 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.546628609788E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.32D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.88D-03 Max=1.67D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.37D-04 Max=2.67D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.06D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.70D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.17D-06 Max=3.79D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.45D-07 Max=3.62D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.02D-07 Max=8.88D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.15D-08 Max=1.59D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=5.01D-09 Max=3.53D-08 NDo= 33 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 0.000082884 -0.000185593 -0.000015751 2 6 0.000075668 -0.000262818 -0.000106947 3 6 0.000008240 0.000001091 0.000010883 4 6 0.000096636 -0.000145350 -0.000006891 5 1 0.000010986 -0.000005653 0.000009481 6 1 0.000009100 0.000011725 0.000002464 7 1 0.000016735 -0.000012223 0.000000698 8 35 -0.002178635 -0.000023619 0.000056568 9 35 0.001873304 0.000659248 0.000076086 10 1 0.000005082 -0.000036809 -0.000026591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178635 RMS 0.000543487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 16 Maximum DWI gradient std dev = 0.004568854 at pt 95 Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 19.57098 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228276 1.486758 -0.316809 2 6 0 0.821294 0.556328 0.429672 3 6 0 -2.189748 1.218232 0.136885 4 6 0 -1.116293 1.994057 -0.007308 5 1 0 0.684407 1.911934 -1.216880 6 1 0 -3.195406 1.576442 0.336384 7 1 0 -1.193212 3.085571 0.073968 8 35 0 -2.113569 -0.680764 -0.006707 9 35 0 2.498680 -0.203927 -0.037019 10 1 0 0.415278 0.127399 1.343839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332143 0.000000 3 C 2.474830 3.096807 0.000000 4 C 1.470037 2.451991 1.332291 0.000000 5 H 1.094968 2.137180 3.251871 2.170790 0.000000 6 H 3.486589 4.145264 1.086031 2.148310 4.192628 7 H 2.174750 3.252973 2.117545 1.097235 2.563038 8 Br 3.206018 3.214691 1.905940 2.854685 4.001908 9 Br 2.844544 1.899845 4.902462 4.230844 3.026635 10 H 2.154200 1.088361 3.071289 2.766897 3.132774 6 7 8 9 10 6 H 0.000000 7 H 2.520935 0.000000 8 Br 2.526472 3.877995 0.000000 9 Br 5.977605 4.946027 4.636931 0.000000 10 H 4.018922 3.598693 2.978618 2.521331 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1948162 0.5340131 0.4635057 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.8084099366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000172 -0.000292 -0.000077 Rot= 1.000000 -0.000052 -0.000003 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.546002540334E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.31D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.87D-03 Max=1.66D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.36D-04 Max=2.66D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.06D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.92D-05 Max=1.70D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.16D-06 Max=3.78D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.44D-07 Max=3.63D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.02D-07 Max=8.92D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.14D-08 Max=1.57D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=5.00D-09 Max=3.51D-08 NDo= 33 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 0.000079303 -0.000175204 -0.000015171 2 6 0.000073589 -0.000247235 -0.000101418 3 6 0.000009103 -0.000000066 0.000010560 4 6 0.000091481 -0.000138576 -0.000006303 5 1 0.000010310 -0.000005461 0.000009077 6 1 0.000008970 0.000010853 0.000002353 7 1 0.000015788 -0.000011720 0.000000722 8 35 -0.002058726 -0.000021743 0.000052948 9 35 0.001764877 0.000623600 0.000072769 10 1 0.000005305 -0.000034448 -0.000025537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058726 RMS 0.000513001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 44 Maximum DWI gradient std dev = 0.004817616 at pt 95 Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 19.75221 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230118 1.482619 -0.317190 2 6 0 0.823036 0.550485 0.427220 3 6 0 -2.189584 1.218166 0.137151 4 6 0 -1.113965 1.990836 -0.007464 5 1 0 0.687643 1.910881 -1.215186 6 1 0 -3.193908 1.579985 0.337267 7 1 0 -1.188687 3.082628 0.074187 8 35 0 -2.121027 -0.680859 -0.006517 9 35 0 2.505091 -0.201675 -0.036763 10 1 0 0.415641 0.116952 1.338550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332131 0.000000 3 C 2.476150 3.099325 0.000000 4 C 1.469957 2.452658 1.332249 0.000000 5 H 1.095050 2.136938 3.253783 2.170432 0.000000 6 H 3.487370 4.147747 1.086106 2.147977 4.193572 7 H 2.173985 3.253215 2.117068 1.097388 2.560486 8 Br 3.210146 3.220535 1.905685 2.855193 4.008319 9 Br 2.844466 1.900087 4.907766 4.231492 3.025672 10 H 2.154284 1.088322 3.072983 2.768192 3.132688 6 7 8 9 10 6 H 0.000000 7 H 2.519535 0.000000 8 Br 2.526000 3.878092 0.000000 9 Br 5.982709 4.943981 4.650967 0.000000 10 H 4.021428 3.601071 2.979998 2.521668 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2055946 0.5312210 0.4615894 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.7742467637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000175 -0.000292 -0.000077 Rot= 1.000000 -0.000052 -0.000003 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.545412512999E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.30D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.87D-03 Max=1.66D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.36D-04 Max=2.65D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.07D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.93D-05 Max=1.70D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.15D-06 Max=3.77D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.42D-07 Max=3.64D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.02D-07 Max=8.95D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.13D-08 Max=1.55D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=4.99D-09 Max=3.48D-08 NDo= 33 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 0.000075593 -0.000164810 -0.000014561 2 6 0.000071310 -0.000231648 -0.000095750 3 6 0.000009818 -0.000001103 0.000010203 4 6 0.000086232 -0.000131660 -0.000005730 5 1 0.000009627 -0.000005272 0.000008660 6 1 0.000008820 0.000009988 0.000002236 7 1 0.000014839 -0.000011203 0.000000741 8 35 -0.001938374 -0.000019885 0.000049337 9 35 0.001656636 0.000587679 0.000069311 10 1 0.000005498 -0.000032085 -0.000024446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938374 RMS 0.000482463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 17 Maximum DWI gradient std dev = 0.005092080 at pt 95 Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 19.93344 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231981 1.478482 -0.317579 2 6 0 0.824829 0.544669 0.424758 3 6 0 -2.189392 1.218073 0.137425 4 6 0 -1.111622 1.987588 -0.007615 5 1 0 0.690875 1.909816 -1.213503 6 1 0 -3.192366 1.583500 0.338171 7 1 0 -1.184161 3.079653 0.074426 8 35 0 -2.128492 -0.680953 -0.006330 9 35 0 2.511490 -0.199420 -0.036504 10 1 0 0.416084 0.106552 1.333241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332119 0.000000 3 C 2.477476 3.101864 0.000000 4 C 1.469876 2.453325 1.332208 0.000000 5 H 1.095132 2.136696 3.255680 2.170072 0.000000 6 H 3.488150 4.150244 1.086183 2.147638 4.194489 7 H 2.173217 3.253447 2.116586 1.097542 2.557937 8 Br 3.214322 3.226467 1.905433 2.855720 4.014745 9 Br 2.844384 1.900331 4.913026 4.232113 3.024705 10 H 2.154366 1.088283 3.074729 2.769491 3.132599 6 7 8 9 10 6 H 0.000000 7 H 2.518119 0.000000 8 Br 2.525521 3.878200 0.000000 9 Br 5.987751 4.941909 4.664999 0.000000 10 H 4.023985 3.603433 2.981522 2.522013 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2164670 0.5284502 0.4596836 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.7399937712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000177 -0.000293 -0.000077 Rot= 1.000000 -0.000052 -0.000004 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.544858607164E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.30D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.87D-03 Max=1.66D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.35D-04 Max=2.64D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.08D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.93D-05 Max=1.70D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.14D-06 Max=3.76D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.41D-07 Max=3.64D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.02D-07 Max=8.98D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.12D-08 Max=1.53D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=4.98D-09 Max=3.45D-08 NDo= 33 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 0.000071749 -0.000154419 -0.000013929 2 6 0.000068824 -0.000216066 -0.000089948 3 6 0.000010386 -0.000002020 0.000009816 4 6 0.000080893 -0.000124603 -0.000005167 5 1 0.000008938 -0.000005084 0.000008229 6 1 0.000008651 0.000009130 0.000002111 7 1 0.000013887 -0.000010673 0.000000754 8 35 -0.001817574 -0.000018041 0.000045734 9 35 0.001548583 0.000551497 0.000065717 10 1 0.000005664 -0.000029722 -0.000023318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817574 RMS 0.000451873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 17 Maximum DWI gradient std dev = 0.005398165 at pt 95 Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 20.11467 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233864 1.474346 -0.317977 2 6 0 0.826673 0.538882 0.422290 3 6 0 -2.189173 1.217952 0.137707 4 6 0 -1.109267 1.984313 -0.007762 5 1 0 0.694101 1.908735 -1.211835 6 1 0 -3.190780 1.586987 0.339098 7 1 0 -1.179635 3.076645 0.074683 8 35 0 -2.135964 -0.681046 -0.006144 9 35 0 2.517878 -0.197161 -0.036243 10 1 0 0.416610 0.096204 1.327917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332107 0.000000 3 C 2.478809 3.104424 0.000000 4 C 1.469796 2.453992 1.332167 0.000000 5 H 1.095214 2.136454 3.257562 2.169709 0.000000 6 H 3.488929 4.152755 1.086261 2.147296 4.195380 7 H 2.172446 3.253666 2.116100 1.097696 2.555392 8 Br 3.218546 3.232491 1.905182 2.856265 4.021184 9 Br 2.844298 1.900575 4.918244 4.232708 3.023736 10 H 2.154446 1.088244 3.076527 2.770793 3.132508 6 7 8 9 10 6 H 0.000000 7 H 2.516684 0.000000 8 Br 2.525036 3.878317 0.000000 9 Br 5.992732 4.939809 4.679027 0.000000 10 H 4.026594 3.605776 2.983198 2.522364 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2274339 0.5257003 0.4577881 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.7056466171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000180 -0.000293 -0.000077 Rot= 1.000000 -0.000053 -0.000004 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.544340904611E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.29D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.87D-03 Max=1.65D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.35D-04 Max=2.63D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.08D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.93D-05 Max=1.71D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.13D-06 Max=3.76D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.39D-07 Max=3.65D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.01D-07 Max=9.01D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.11D-08 Max=1.53D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=4.97D-09 Max=3.42D-08 NDo= 33 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 0.000067766 -0.000144029 -0.000013274 2 6 0.000066127 -0.000200504 -0.000084019 3 6 0.000010805 -0.000002811 0.000009401 4 6 0.000075467 -0.000117401 -0.000004614 5 1 0.000008244 -0.000004898 0.000007785 6 1 0.000008462 0.000008280 0.000001978 7 1 0.000012933 -0.000010129 0.000000761 8 35 -0.001696323 -0.000016212 0.000042141 9 35 0.001440717 0.000515063 0.000061992 10 1 0.000005800 -0.000027360 -0.000022150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696323 RMS 0.000421230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.005741091 at pt 95 Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 20.29589 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235767 1.470210 -0.318385 2 6 0 0.828569 0.533127 0.419817 3 6 0 -2.188926 1.217802 0.137998 4 6 0 -1.106898 1.981011 -0.007903 5 1 0 0.697316 1.907632 -1.210186 6 1 0 -3.189149 1.590445 0.340049 7 1 0 -1.175108 3.073604 0.074961 8 35 0 -2.143443 -0.681139 -0.005962 9 35 0 2.524254 -0.194899 -0.035979 10 1 0 0.417224 0.085917 1.322584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332097 0.000000 3 C 2.480148 3.107005 0.000000 4 C 1.469716 2.454658 1.332126 0.000000 5 H 1.095296 2.136212 3.259426 2.169345 0.000000 6 H 3.489706 4.155280 1.086340 2.146948 4.196243 7 H 2.171673 3.253870 2.115609 1.097852 2.552855 8 Br 3.222818 3.238609 1.904934 2.856829 4.027630 9 Br 2.844208 1.900821 4.923420 4.233278 3.022764 10 H 2.154524 1.088205 3.078380 2.772097 3.132415 6 7 8 9 10 6 H 0.000000 7 H 2.515233 0.000000 8 Br 2.524544 3.878443 0.000000 9 Br 5.997653 4.937682 4.693051 0.000000 10 H 4.029256 3.608096 2.985033 2.522723 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2384961 0.5229709 0.4559028 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.6712009644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000183 -0.000294 -0.000077 Rot= 1.000000 -0.000053 -0.000004 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.543859485431E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.28D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.87D-03 Max=1.65D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.35D-04 Max=2.62D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.09D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.93D-05 Max=1.71D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.12D-06 Max=3.75D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.37D-07 Max=3.65D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.01D-07 Max=9.03D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.10D-08 Max=1.56D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=4.96D-09 Max=3.40D-08 NDo= 33 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 0.000063649 -0.000133643 -0.000012599 2 6 0.000063213 -0.000184975 -0.000077971 3 6 0.000011078 -0.000003477 0.000008963 4 6 0.000069951 -0.000110057 -0.000004074 5 1 0.000007546 -0.000004711 0.000007324 6 1 0.000008252 0.000007439 0.000001839 7 1 0.000011978 -0.000009572 0.000000763 8 35 -0.001574615 -0.000014392 0.000038558 9 35 0.001333044 0.000478390 0.000058142 10 1 0.000005903 -0.000025003 -0.000020945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574615 RMS 0.000390536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006128389 at pt 95 Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 20.47712 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237690 1.466074 -0.318804 2 6 0 0.830520 0.527407 0.417342 3 6 0 -2.188652 1.217624 0.138299 4 6 0 -1.104516 1.977681 -0.008039 5 1 0 0.700518 1.906502 -1.208561 6 1 0 -3.187474 1.593874 0.341026 7 1 0 -1.170579 3.070531 0.075260 8 35 0 -2.150930 -0.681231 -0.005782 9 35 0 2.530620 -0.192635 -0.035713 10 1 0 0.417928 0.075699 1.317249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332086 0.000000 3 C 2.481493 3.109609 0.000000 4 C 1.469637 2.455322 1.332086 0.000000 5 H 1.095379 2.135969 3.261271 2.168979 0.000000 6 H 3.490481 4.157819 1.086420 2.146595 4.197075 7 H 2.170896 3.254059 2.115115 1.098009 2.550327 8 Br 3.227136 3.244825 1.904687 2.857411 4.034080 9 Br 2.844114 1.901068 4.928554 4.233822 3.021791 10 H 2.154599 1.088166 3.080289 2.773402 3.132318 6 7 8 9 10 6 H 0.000000 7 H 2.513765 0.000000 8 Br 2.524045 3.878579 0.000000 9 Br 6.002512 4.935529 4.707073 0.000000 10 H 4.031972 3.610390 2.987037 2.523088 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2496544 0.5202617 0.4540275 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.6366524708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000186 -0.000294 -0.000077 Rot= 1.000000 -0.000053 -0.000004 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.543414427256E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.28D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.86D-03 Max=1.65D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.34D-04 Max=2.62D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.09D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.93D-05 Max=1.71D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.11D-06 Max=3.74D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.36D-07 Max=3.66D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.01D-07 Max=9.05D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.10D-08 Max=1.58D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=4.96D-09 Max=3.37D-08 NDo= 33 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 0.000059393 -0.000123264 -0.000011902 2 6 0.000060075 -0.000169489 -0.000071814 3 6 0.000011205 -0.000004010 0.000008498 4 6 0.000064349 -0.000102571 -0.000003546 5 1 0.000006845 -0.000004521 0.000006849 6 1 0.000008024 0.000006607 0.000001694 7 1 0.000011022 -0.000009001 0.000000758 8 35 -0.001452452 -0.000012583 0.000034992 9 35 0.001225566 0.000441489 0.000054171 10 1 0.000005972 -0.000022656 -0.000019701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452452 RMS 0.000359790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 18 Maximum DWI gradient std dev = 0.006570843 at pt 143 Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 20.65835 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239630 1.461935 -0.319235 2 6 0 0.832528 0.521725 0.414868 3 6 0 -2.188352 1.217417 0.138609 4 6 0 -1.102121 1.974323 -0.008168 5 1 0 0.703701 1.905339 -1.206968 6 1 0 -3.185755 1.597274 0.342030 7 1 0 -1.166049 3.067424 0.075581 8 35 0 -2.158426 -0.681322 -0.005605 9 35 0 2.536974 -0.190368 -0.035444 10 1 0 0.418729 0.065558 1.311920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332076 0.000000 3 C 2.482843 3.112237 0.000000 4 C 1.469558 2.455985 1.332046 0.000000 5 H 1.095463 2.135728 3.263095 2.168611 0.000000 6 H 3.491254 4.160373 1.086501 2.146238 4.197877 7 H 2.170118 3.254229 2.114616 1.098168 2.547811 8 Br 3.231499 3.251142 1.904443 2.858012 4.040527 9 Br 2.844017 1.901315 4.933646 4.234341 3.020818 10 H 2.154671 1.088127 3.082257 2.774707 3.132219 6 7 8 9 10 6 H 0.000000 7 H 2.512280 0.000000 8 Br 2.523540 3.878724 0.000000 9 Br 6.007311 4.933348 4.721092 0.000000 10 H 4.034742 3.612652 2.989219 2.523461 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2609099 0.5175723 0.4521621 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.6019966613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000189 -0.000295 -0.000076 Rot= 1.000000 -0.000053 -0.000005 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.543005804561E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.27D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.86D-03 Max=1.64D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.34D-04 Max=2.61D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.10D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.93D-05 Max=1.72D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.11D-06 Max=3.73D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.34D-07 Max=3.66D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.01D-07 Max=9.07D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.09D-08 Max=1.60D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=4.95D-09 Max=3.34D-08 NDo= 33 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 0.000055000 -0.000112890 -0.000011183 2 6 0.000056705 -0.000154066 -0.000065558 3 6 0.000011187 -0.000004408 0.000008009 4 6 0.000058661 -0.000094942 -0.000003032 5 1 0.000006144 -0.000004328 0.000006359 6 1 0.000007777 0.000005783 0.000001542 7 1 0.000010065 -0.000008417 0.000000747 8 35 -0.001329835 -0.000010783 0.000031448 9 35 0.001118291 0.000404374 0.000050086 10 1 0.000006005 -0.000020322 -0.000018418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329835 RMS 0.000328995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.007081881 at pt 143 Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 20.83958 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241588 1.457792 -0.319679 2 6 0 0.834593 0.516086 0.412398 3 6 0 -2.188026 1.217181 0.138931 4 6 0 -1.099714 1.970936 -0.008291 5 1 0 0.706861 1.904134 -1.205411 6 1 0 -3.183992 1.600642 0.343063 7 1 0 -1.161517 3.064284 0.075927 8 35 0 -2.165929 -0.681412 -0.005432 9 35 0 2.543318 -0.188099 -0.035174 10 1 0 0.419630 0.055506 1.306605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332067 0.000000 3 C 2.484198 3.114890 0.000000 4 C 1.469480 2.456647 1.332007 0.000000 5 H 1.095546 2.135486 3.264894 2.168242 0.000000 6 H 3.492024 4.162943 1.086583 2.145876 4.198645 7 H 2.169337 3.254379 2.114114 1.098327 2.545312 8 Br 3.235906 3.257563 1.904201 2.858631 4.046965 9 Br 2.843916 1.901562 4.938698 4.234836 3.019846 10 H 2.154740 1.088087 3.084286 2.776010 3.132117 6 7 8 9 10 6 H 0.000000 7 H 2.510780 0.000000 8 Br 2.523028 3.878879 0.000000 9 Br 6.012050 4.931140 4.735109 0.000000 10 H 4.037568 3.614878 2.991590 2.523840 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2722637 0.5149023 0.4503065 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.5672289681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000192 -0.000295 -0.000076 Rot= 1.000000 -0.000052 -0.000005 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.542633687854E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=8.26D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.86D-03 Max=1.64D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.33D-04 Max=2.60D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.39D-04 Max=1.11D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.93D-05 Max=1.72D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.10D-06 Max=3.72D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.33D-07 Max=3.66D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.00D-07 Max=9.09D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.08D-08 Max=1.61D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=4.94D-09 Max=3.31D-08 NDo= 33 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 0.000050471 -0.000102518 -0.000010440 2 6 0.000053096 -0.000138727 -0.000059217 3 6 0.000011026 -0.000004670 0.000007493 4 6 0.000052890 -0.000087171 -0.000002530 5 1 0.000005443 -0.000004129 0.000005853 6 1 0.000007510 0.000004971 0.000001381 7 1 0.000009107 -0.000007821 0.000000731 8 35 -0.001206765 -0.000008994 0.000027932 9 35 0.001011223 0.000367064 0.000045894 10 1 0.000005999 -0.000018006 -0.000017098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206765 RMS 0.000298153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.007680044 at pt 143 Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 21.02081 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243562 1.453643 -0.320139 2 6 0 0.836719 0.510492 0.409936 3 6 0 -2.187673 1.216914 0.139266 4 6 0 -1.097295 1.967520 -0.008407 5 1 0 0.709991 1.902879 -1.203902 6 1 0 -3.182185 1.603980 0.344130 7 1 0 -1.156981 3.061109 0.076298 8 35 0 -2.173442 -0.681501 -0.005263 9 35 0 2.549652 -0.185827 -0.034902 10 1 0 0.420639 0.045554 1.301316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332058 0.000000 3 C 2.485558 3.117570 0.000000 4 C 1.469403 2.457306 1.331969 0.000000 5 H 1.095630 2.135246 3.266665 2.167872 0.000000 6 H 3.492792 4.165529 1.086666 2.145509 4.199378 7 H 2.168555 3.254505 2.113609 1.098487 2.542831 8 Br 3.240354 3.264093 1.903962 2.859268 4.053386 9 Br 2.843813 1.901810 4.943710 4.235308 3.018875 10 H 2.154806 1.088048 3.086379 2.777310 3.132012 6 7 8 9 10 6 H 0.000000 7 H 2.509264 0.000000 8 Br 2.522511 3.879042 0.000000 9 Br 6.016729 4.928904 4.749125 0.000000 10 H 4.040450 3.617060 2.994163 2.524226 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2837173 0.5122513 0.4484607 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.5323447920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000195 -0.000296 -0.000075 Rot= 1.000000 -0.000052 -0.000005 0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.542298142818E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=8.25D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.86D-03 Max=1.64D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.33D-04 Max=2.59D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.40D-04 Max=1.11D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.93D-05 Max=1.72D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.09D-06 Max=3.71D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.31D-07 Max=3.66D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.00D-07 Max=9.10D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.08D-08 Max=1.62D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=4.93D-09 Max=3.28D-08 NDo= 33 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 0.000045805 -0.000092147 -0.000009666 2 6 0.000049239 -0.000123482 -0.000052807 3 6 0.000010722 -0.000004791 0.000006950 4 6 0.000047044 -0.000079253 -0.000002049 5 1 0.000004747 -0.000003917 0.000005335 6 1 0.000007225 0.000004166 0.000001215 7 1 0.000008150 -0.000007212 0.000000705 8 35 -0.001083253 -0.000007217 0.000024459 9 35 0.000904371 0.000329569 0.000041597 10 1 0.000005949 -0.000015715 -0.000015739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083253 RMS 0.000267266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 19 Maximum DWI gradient std dev = 0.008392112 at pt 143 Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 21.20204 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245550 1.449485 -0.320617 2 6 0 0.838907 0.504949 0.407487 3 6 0 -2.187296 1.216618 0.139615 4 6 0 -1.094865 1.964074 -0.008515 5 1 0 0.713083 1.901562 -1.202449 6 1 0 -3.180333 1.607286 0.345234 7 1 0 -1.152441 3.057898 0.076696 8 35 0 -2.180963 -0.681589 -0.005099 9 35 0 2.555976 -0.183554 -0.034629 10 1 0 0.421761 0.035716 1.296065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332049 0.000000 3 C 2.486922 3.120278 0.000000 4 C 1.469327 2.457962 1.331930 0.000000 5 H 1.095714 2.135006 3.268406 2.167501 0.000000 6 H 3.493557 4.168131 1.086750 2.145138 4.200073 7 H 2.167771 3.254603 2.113101 1.098648 2.540375 8 Br 3.244841 3.270736 1.903725 2.859922 4.059781 9 Br 2.843707 1.902059 4.948683 4.235756 3.017908 10 H 2.154867 1.088009 3.088541 2.778606 3.131904 6 7 8 9 10 6 H 0.000000 7 H 2.507735 0.000000 8 Br 2.521987 3.879215 0.000000 9 Br 6.021349 4.926638 4.763140 0.000000 10 H 4.043389 3.619193 2.996953 2.524619 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2952722 0.5096190 0.4466243 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.4973392172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000197 -0.000296 -0.000075 Rot= 1.000000 -0.000052 -0.000005 0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.541999229326E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=8.24D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.86D-03 Max=1.63D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.32D-04 Max=2.58D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.40D-04 Max=1.12D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.93D-05 Max=1.72D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.08D-06 Max=3.70D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.29D-07 Max=3.66D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.00D-07 Max=9.11D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.07D-08 Max=1.63D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=4.92D-09 Max=3.25D-08 NDo= 33 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 0.000041011 -0.000081769 -0.000008857 2 6 0.000045123 -0.000108360 -0.000046346 3 6 0.000010280 -0.000004769 0.000006374 4 6 0.000041121 -0.000071189 -0.000001588 5 1 0.000004058 -0.000003690 0.000004805 6 1 0.000006923 0.000003371 0.000001041 7 1 0.000007195 -0.000006592 0.000000670 8 35 -0.000959305 -0.000005453 0.000021044 9 35 0.000797742 0.000291908 0.000037202 10 1 0.000005853 -0.000013457 -0.000014345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959305 RMS 0.000236337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.009260554 at pt 143 Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 21.38327 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247551 1.445315 -0.321114 2 6 0 0.841162 0.499463 0.405055 3 6 0 -2.186893 1.216291 0.139981 4 6 0 -1.092423 1.960597 -0.008614 5 1 0 0.716130 1.900171 -1.201065 6 1 0 -3.178438 1.610560 0.346379 7 1 0 -1.147894 3.054652 0.077125 8 35 0 -2.188494 -0.681675 -0.004940 9 35 0 2.562290 -0.181280 -0.034354 10 1 0 0.423006 0.026009 1.290867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332041 0.000000 3 C 2.488288 3.123015 0.000000 4 C 1.469252 2.458615 1.331893 0.000000 5 H 1.095797 2.134768 3.270112 2.167130 0.000000 6 H 3.494317 4.170751 1.086834 2.144763 4.200728 7 H 2.166986 3.254669 2.112590 1.098810 2.537948 8 Br 3.249364 3.277499 1.903491 2.860592 4.066138 9 Br 2.843600 1.902307 4.953618 4.236180 3.016945 10 H 2.154925 1.087970 3.090774 2.779894 3.131793 6 7 8 9 10 6 H 0.000000 7 H 2.506194 0.000000 8 Br 2.521458 3.879396 0.000000 9 Br 6.025911 4.924342 4.777155 0.000000 10 H 4.046388 3.621267 2.999977 2.525018 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3069302 0.5070049 0.4447974 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.4622071421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000200 -0.000296 -0.000073 Rot= 1.000000 -0.000051 -0.000006 0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.541737000341E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.41D-02 Max=8.23D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.85D-03 Max=1.63D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.32D-04 Max=2.57D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.40D-04 Max=1.12D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.94D-05 Max=1.73D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.07D-06 Max=3.69D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.28D-07 Max=3.66D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=2.00D-07 Max=9.11D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 18 RMS=3.07D-08 Max=1.64D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=4.92D-09 Max=3.21D-08 NDo= 33 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 0.000036096 -0.000071371 -0.000008003 2 6 0.000040737 -0.000093399 -0.000039864 3 6 0.000009705 -0.000004596 0.000005757 4 6 0.000035119 -0.000062981 -0.000001145 5 1 0.000003380 -0.000003444 0.000004262 6 1 0.000006601 0.000002589 0.000000854 7 1 0.000006235 -0.000005959 0.000000629 8 35 -0.000834926 -0.000003710 0.000017704 9 35 0.000691347 0.000254108 0.000032723 10 1 0.000005706 -0.000011238 -0.000012916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834926 RMS 0.000205370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 23 Maximum DWI gradient std dev = 0.010351693 at pt 191 Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18123 NET REACTION COORDINATE UP TO THIS POINT = 21.56450 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001346 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212783 1.953005 -0.538827 2 6 0 0.670407 1.065961 0.464305 3 6 0 -1.414301 1.026400 0.631119 4 6 0 -1.110027 2.157575 -0.169122 5 1 0 0.744069 2.274399 -1.417719 6 1 0 -1.977328 1.120102 1.557496 7 1 0 -1.734403 3.021591 -0.315521 8 35 0 -1.642631 -0.730805 -0.086888 9 35 0 1.921075 -0.310811 0.010715 10 1 0 0.704679 1.290874 1.526936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415110 0.000000 3 C 2.207888 2.091745 0.000000 4 C 1.388652 2.182382 1.418634 0.000000 5 H 1.076109 2.237802 3.227041 2.238373 0.000000 6 H 3.144023 2.865048 1.088097 2.193119 4.194080 7 H 2.232325 3.196205 2.231452 1.076012 2.813531 8 Br 3.293879 2.980323 1.911920 2.938225 4.061858 9 Br 2.888792 1.914528 3.646610 3.913163 3.179477 10 H 2.224355 1.086714 2.315710 2.630768 3.104813 6 7 8 9 10 6 H 0.000000 7 H 2.680087 0.000000 8 Br 2.498375 3.760474 0.000000 9 Br 4.431432 4.957202 3.589696 0.000000 10 H 2.687612 3.512712 3.493061 2.518718 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3677539 0.8774780 0.6720238 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9617613517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.018193 0.026619 0.010363 Rot= 0.999987 -0.002858 -0.000321 -0.004231 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127153341590 A.U. after 18 cycles NFock= 17 Conv=0.98D-08 -V/T= 1.0075 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.49D-02 Max=8.03D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.63D-03 Max=2.20D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=7.87D-04 Max=7.24D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=2.06D-04 Max=1.64D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=6.32D-05 Max=4.16D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.17D-05 Max=7.33D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.24D-06 Max=1.93D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=6.67D-07 Max=4.74D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=2.30D-07 Max=1.65D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=5.21D-08 Max=3.17D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 2 RMS=1.37D-08 Max=1.00D-07 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=1.43D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000931029 0.002372803 -0.000632616 2 6 -0.005139874 -0.001523498 0.002605150 3 6 0.007574144 -0.001932881 0.001283419 4 6 0.000511659 0.000755088 -0.002558078 5 1 0.000276720 0.000463844 0.000375367 6 1 0.000959289 -0.000089981 0.000266435 7 1 -0.000322963 -0.000420005 -0.000577147 8 35 -0.001383362 -0.000664313 -0.000853040 9 35 -0.002302482 0.000460309 0.000337504 10 1 0.000757899 0.000578632 -0.000246994 ------------------------------------------------------------------- Cartesian Forces: Max 0.007574144 RMS 0.002035320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003097 at pt 8 Maximum DWI gradient std dev = 0.048412179 at pt 1 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18125 NET REACTION COORDINATE UP TO THIS POINT = 0.18125 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210447 1.958426 -0.539983 2 6 0 0.658676 1.062457 0.469638 3 6 0 -1.397146 1.021928 0.634010 4 6 0 -1.108496 2.159202 -0.175071 5 1 0 0.752256 2.286847 -1.409222 6 1 0 -1.951474 1.117597 1.565765 7 1 0 -1.744487 3.012033 -0.331174 8 35 0 -1.643107 -0.731038 -0.087180 9 35 0 1.920285 -0.310656 0.010830 10 1 0 0.724929 1.307687 1.526366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422323 0.000000 3 C 2.199919 2.062781 0.000000 4 C 1.383143 2.177475 1.425245 0.000000 5 H 1.075636 2.244550 3.224089 2.236475 0.000000 6 H 3.132901 2.831504 1.088393 2.196830 4.186627 7 H 2.230573 3.196457 2.238916 1.075255 2.814571 8 Br 3.297562 2.970669 1.911413 2.940582 4.073474 9 Br 2.894076 1.920313 3.628978 3.912579 3.182430 10 H 2.226646 1.086832 2.319733 2.642237 3.094702 6 7 8 9 10 6 H 0.000000 7 H 2.688886 0.000000 8 Br 2.498954 3.752385 0.000000 9 Br 4.410016 4.958607 3.589441 0.000000 10 H 2.683434 3.528919 3.516750 2.518880 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3640687 0.8786745 0.6727043 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9985530672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000531 0.000169 0.000036 Rot= 1.000000 0.000060 -0.000048 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126195108617 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0075 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.49D-02 Max=8.26D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.62D-03 Max=1.99D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=7.72D-04 Max=7.14D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=2.06D-04 Max=1.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=6.25D-05 Max=4.06D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.18D-05 Max=6.51D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.27D-06 Max=1.91D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=6.42D-07 Max=4.36D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=2.12D-07 Max=1.57D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=5.19D-08 Max=2.99D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 2 RMS=1.33D-08 Max=9.99D-08 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=2.46D-09 Max=1.27D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001782882 0.004778779 -0.000953383 2 6 -0.010383549 -0.002963179 0.004826975 3 6 0.015193100 -0.003842631 0.002513083 4 6 0.001070282 0.001365363 -0.005204514 5 1 0.000568347 0.000880475 0.000669429 6 1 0.001954814 -0.000181230 0.000598604 7 1 -0.000710152 -0.000781772 -0.001147712 8 35 -0.002786556 -0.001312809 -0.001687065 9 35 -0.004583634 0.000913753 0.000688808 10 1 0.001460229 0.001143250 -0.000304225 ------------------------------------------------------------------- Cartesian Forces: Max 0.015193100 RMS 0.004062873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000973 at pt 13 Maximum DWI gradient std dev = 0.012517140 at pt 15 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 0.36244 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208379 1.963855 -0.541023 2 6 0 0.646834 1.059072 0.474907 3 6 0 -1.379826 1.017540 0.636830 4 6 0 -1.107209 2.160687 -0.180988 5 1 0 0.760278 2.298897 -1.400727 6 1 0 -1.925177 1.115133 1.574050 7 1 0 -1.754588 3.002129 -0.346669 8 35 0 -1.643591 -0.731264 -0.087469 9 35 0 1.919492 -0.310498 0.010950 10 1 0 0.744739 1.323541 1.524852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429331 0.000000 3 C 2.192086 2.033542 0.000000 4 C 1.378093 2.172652 1.431757 0.000000 5 H 1.075145 2.251230 3.220801 2.234810 0.000000 6 H 3.121846 2.797588 1.088721 2.200548 4.178788 7 H 2.229132 3.196449 2.246399 1.074512 2.816048 8 Br 3.301389 2.961016 1.911151 2.942759 4.084741 9 Br 2.899183 1.926301 3.611219 3.912098 3.185208 10 H 2.228345 1.087159 2.322928 2.653377 3.083922 6 7 8 9 10 6 H 0.000000 7 H 2.697965 0.000000 8 Br 2.499823 3.744026 0.000000 9 Br 4.388301 4.959864 3.589191 0.000000 10 H 2.678489 3.544980 3.539198 2.518339 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3605222 0.8798612 0.6733806 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0374125308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000530 0.000152 0.000027 Rot= 1.000000 0.000060 -0.000049 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.124621086077 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0074 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.48D-02 Max=8.26D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.59D-03 Max=1.89D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=7.46D-04 Max=6.75D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=2.03D-04 Max=1.67D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=6.14D-05 Max=4.22D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.18D-05 Max=7.05D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.31D-06 Max=1.85D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=6.34D-07 Max=4.05D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=2.00D-07 Max=1.41D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=5.07D-08 Max=2.60D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 2 RMS=1.25D-08 Max=9.40D-08 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.15D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002351397 0.006919379 -0.001347046 2 6 -0.015321426 -0.004178245 0.006894846 3 6 0.022508780 -0.005543778 0.003548732 4 6 0.001358073 0.001829701 -0.007485916 5 1 0.000843226 0.001285882 0.000963179 6 1 0.002857270 -0.000265080 0.000855955 7 1 -0.001051752 -0.001135397 -0.001647874 8 35 -0.004139888 -0.001921293 -0.002428962 9 35 -0.006798779 0.001388988 0.001045397 10 1 0.002095893 0.001619842 -0.000398310 ------------------------------------------------------------------- Cartesian Forces: Max 0.022508780 RMS 0.005962908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001654 at pt 18 Maximum DWI gradient std dev = 0.007120204 at pt 16 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 0.54364 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206588 1.969212 -0.542043 2 6 0 0.634894 1.055858 0.480123 3 6 0 -1.362239 1.013240 0.639540 4 6 0 -1.106158 2.162031 -0.186773 5 1 0 0.768266 2.310851 -1.392114 6 1 0 -1.898844 1.112671 1.582013 7 1 0 -1.764599 2.991972 -0.361802 8 35 0 -1.644084 -0.731492 -0.087754 9 35 0 1.918681 -0.310330 0.011075 10 1 0 0.764074 1.338570 1.522505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436136 0.000000 3 C 2.184316 2.003939 0.000000 4 C 1.373571 2.167864 1.438086 0.000000 5 H 1.074626 2.257891 3.217214 2.233486 0.000000 6 H 3.110967 2.763552 1.089076 2.204112 4.170676 7 H 2.228026 3.196083 2.253877 1.073770 2.817956 8 Br 3.305323 2.951414 1.911146 2.944765 4.095929 9 Br 2.904051 1.932507 3.593221 3.911696 3.187944 10 H 2.229542 1.087738 2.325225 2.664111 3.072516 6 7 8 9 10 6 H 0.000000 7 H 2.707067 0.000000 8 Br 2.500792 3.735480 0.000000 9 Br 4.366494 4.960926 3.588932 0.000000 10 H 2.673145 3.560693 3.560521 2.517222 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3571198 0.8810479 0.6740574 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0786055081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000529 0.000141 0.000019 Rot= 1.000000 0.000057 -0.000049 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122491501907 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0073 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.47D-02 Max=8.30D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.55D-03 Max=1.83D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=7.13D-04 Max=6.17D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.95D-04 Max=1.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=5.99D-05 Max=4.36D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.16D-05 Max=7.79D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.33D-06 Max=2.00D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=6.30D-07 Max=3.88D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.93D-07 Max=1.25D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=4.95D-08 Max=2.45D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=8.38D-08 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.02D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002587168 0.008723249 -0.001667047 2 6 -0.019696953 -0.005054163 0.008630522 3 6 0.029220739 -0.006952099 0.004356247 4 6 0.001400963 0.002078442 -0.009361164 5 1 0.001082212 0.001631441 0.001230530 6 1 0.003648750 -0.000340452 0.001058113 7 1 -0.001346652 -0.001465065 -0.002054154 8 35 -0.005391234 -0.002482225 -0.003066000 9 35 -0.008928927 0.001895093 0.001411929 10 1 0.002598270 0.001965779 -0.000538974 ------------------------------------------------------------------- Cartesian Forces: Max 0.029220739 RMS 0.007654108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002048 at pt 28 Maximum DWI gradient std dev = 0.004983689 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 0.72485 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205089 1.974491 -0.543030 2 6 0 0.622893 1.052846 0.485253 3 6 0 -1.344337 1.009032 0.642139 4 6 0 -1.105347 2.163205 -0.192421 5 1 0 0.776231 2.322676 -1.383394 6 1 0 -1.872478 1.110191 1.589646 7 1 0 -1.774541 2.981546 -0.376525 8 35 0 -1.644587 -0.731723 -0.088036 9 35 0 1.917842 -0.310148 0.011210 10 1 0 0.782714 1.352664 1.519410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442690 0.000000 3 C 2.176570 1.973962 0.000000 4 C 1.369592 2.163088 1.444203 0.000000 5 H 1.074080 2.264470 3.213293 2.232528 0.000000 6 H 3.100260 2.729441 1.089466 2.207509 4.162301 7 H 2.227290 3.195346 2.261319 1.073032 2.820342 8 Br 3.309367 2.941906 1.911422 2.946571 4.107026 9 Br 2.908656 1.938908 3.574929 3.911344 3.190605 10 H 2.230241 1.088537 2.326377 2.674343 3.060594 6 7 8 9 10 6 H 0.000000 7 H 2.716136 0.000000 8 Br 2.501839 3.726725 0.000000 9 Br 4.344577 4.961782 3.588659 0.000000 10 H 2.667165 3.575944 3.580550 2.515577 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3538875 0.8822403 0.6747394 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1227179172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000526 0.000127 0.000012 Rot= 1.000000 0.000054 -0.000049 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119887047706 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0071 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.46D-02 Max=8.85D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.49D-03 Max=1.68D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=6.77D-04 Max=5.51D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.85D-04 Max=1.42D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=5.81D-05 Max=4.46D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.13D-05 Max=7.87D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.31D-06 Max=2.03D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=6.24D-07 Max=3.90D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=1.92D-07 Max=1.20D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=4.84D-08 Max=2.42D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.11D-08 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=1.76D-09 Max=9.71D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002521896 0.010159415 -0.001884964 2 6 -0.023326608 -0.005568956 0.009954536 3 6 0.035137814 -0.008045963 0.004933172 4 6 0.001240126 0.002093987 -0.010806454 5 1 0.001280220 0.001905738 0.001459326 6 1 0.004308642 -0.000407291 0.001201747 7 1 -0.001589305 -0.001762632 -0.002357274 8 35 -0.006510727 -0.002981244 -0.003587366 9 35 -0.010958763 0.002433693 0.001784993 10 1 0.002940497 0.002173253 -0.000697716 ------------------------------------------------------------------- Cartesian Forces: Max 0.035137814 RMS 0.009091711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002202 at pt 19 Maximum DWI gradient std dev = 0.003780620 at pt 24 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 0.90606 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203885 1.979696 -0.543971 2 6 0 0.610877 1.050060 0.490267 3 6 0 -1.326087 1.004913 0.644629 4 6 0 -1.104763 2.164180 -0.197937 5 1 0 0.784178 2.334345 -1.374580 6 1 0 -1.846094 1.107669 1.596946 7 1 0 -1.784436 2.970824 -0.390805 8 35 0 -1.645102 -0.731958 -0.088316 9 35 0 1.916965 -0.309949 0.011354 10 1 0 0.800465 1.365736 1.515680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448970 0.000000 3 C 2.168821 1.943630 0.000000 4 C 1.366138 2.158313 1.450104 0.000000 5 H 1.073512 2.270920 3.209020 2.231937 0.000000 6 H 3.089720 2.695323 1.089896 2.210745 4.153677 7 H 2.226929 3.194237 2.268703 1.072300 2.823242 8 Br 3.313524 2.932540 1.911989 2.948152 4.118021 9 Br 2.912989 1.945468 3.556303 3.911005 3.193167 10 H 2.230474 1.089526 2.326187 2.684007 3.048290 6 7 8 9 10 6 H 0.000000 7 H 2.725124 0.000000 8 Br 2.502945 3.717730 0.000000 9 Br 4.322541 4.962416 3.588363 0.000000 10 H 2.660352 3.590641 3.599156 2.513462 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3508462 0.8834429 0.6754305 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1701836507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000522 0.000111 0.000006 Rot= 1.000000 0.000051 -0.000048 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.116897436904 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0069 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.45D-02 Max=9.24D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.42D-03 Max=1.54D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=6.42D-04 Max=4.85D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.74D-04 Max=1.27D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=5.62D-05 Max=4.51D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.09D-05 Max=7.43D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.25D-06 Max=1.93D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=6.15D-07 Max=3.90D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=1.93D-07 Max=1.30D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=4.67D-08 Max=2.27D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=5.78D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002225525 0.011245709 -0.001997279 2 6 -0.026104417 -0.005747909 0.010848950 3 6 0.040145803 -0.008848671 0.005298586 4 6 0.000945768 0.001888096 -0.011844175 5 1 0.001435454 0.002107406 0.001644728 6 1 0.004826914 -0.000465858 0.001290344 7 1 -0.001779662 -0.002023669 -0.002559650 8 35 -0.007484654 -0.003408074 -0.003991172 9 35 -0.012880450 0.003001491 0.002160079 10 1 0.003120769 0.002251480 -0.000850410 ------------------------------------------------------------------- Cartesian Forces: Max 0.040145803 RMS 0.010258767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002205 at pt 19 Maximum DWI gradient std dev = 0.002992790 at pt 24 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 1.08727 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202964 1.984842 -0.544855 2 6 0 0.598906 1.047513 0.495141 3 6 0 -1.307473 1.000868 0.647014 4 6 0 -1.104387 2.164932 -0.203331 5 1 0 0.792110 2.345845 -1.365683 6 1 0 -1.819716 1.105088 1.603912 7 1 0 -1.794302 2.959773 -0.404621 8 35 0 -1.645632 -0.732199 -0.088593 9 35 0 1.916042 -0.309729 0.011511 10 1 0 0.817178 1.377729 1.511446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454973 0.000000 3 C 2.161059 1.912988 0.000000 4 C 1.363172 2.153531 1.455807 0.000000 5 H 1.072928 2.277204 3.204397 2.231701 0.000000 6 H 3.079351 2.661282 1.090370 2.213841 4.144829 7 H 2.226933 3.192766 2.276015 1.071575 2.826672 8 Br 3.317799 2.923367 1.912849 2.949488 4.128910 9 Br 2.917059 1.952140 3.537313 3.910639 3.195616 10 H 2.230296 1.090670 2.324524 2.693058 3.035745 6 7 8 9 10 6 H 0.000000 7 H 2.733991 0.000000 8 Br 2.504098 3.708454 0.000000 9 Br 4.300388 4.962808 3.588039 0.000000 10 H 2.652564 3.604720 3.616263 2.510940 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3480123 0.8846590 0.6761343 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2212675296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000518 0.000095 0.000001 Rot= 1.000000 0.000046 -0.000048 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113613709338 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0067 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=9.44D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.35D-03 Max=1.53D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=6.12D-04 Max=4.22D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.63D-04 Max=1.31D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=5.43D-05 Max=4.48D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.05D-05 Max=7.15D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.15D-06 Max=1.73D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=6.06D-07 Max=3.91D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=1.91D-07 Max=1.37D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 17 RMS=4.38D-08 Max=2.05D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=8.18D-09 Max=4.53D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001776238 0.012025025 -0.002013371 2 6 -0.027978598 -0.005640849 0.011332286 3 6 0.044179255 -0.009405291 0.005482293 4 6 0.000590754 0.001487928 -0.012519388 5 1 0.001548818 0.002241793 0.001785899 6 1 0.005202431 -0.000516704 0.001330423 7 1 -0.001920483 -0.002247284 -0.002670793 8 35 -0.008310477 -0.003756543 -0.004281443 9 35 -0.014690238 0.003591768 0.002532026 10 1 0.003154777 0.002220156 -0.000977931 ------------------------------------------------------------------- Cartesian Forces: Max 0.044179255 RMS 0.011154250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002137 at pt 29 Maximum DWI gradient std dev = 0.002464636 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 1.26848 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202310 1.989950 -0.545676 2 6 0 0.587051 1.045213 0.499852 3 6 0 -1.288489 0.996877 0.649302 4 6 0 -1.104188 2.165438 -0.208618 5 1 0 0.800030 2.357178 -1.356709 6 1 0 -1.793375 1.102427 1.610548 7 1 0 -1.804162 2.948347 -0.417970 8 35 0 -1.646178 -0.732445 -0.088870 9 35 0 1.915062 -0.309484 0.011682 10 1 0 0.832758 1.388618 1.506844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460713 0.000000 3 C 2.153288 1.882106 0.000000 4 C 1.360640 2.148749 1.461345 0.000000 5 H 1.072333 2.283294 3.199439 2.231798 0.000000 6 H 3.069163 2.627423 1.090892 2.216830 4.135790 7 H 2.227277 3.190958 2.283248 1.070859 2.830640 8 Br 3.322200 2.914443 1.913999 2.950562 4.139700 9 Br 2.920884 1.958859 3.517937 3.910197 3.197949 10 H 2.229777 1.091939 2.321321 2.701485 3.023097 6 7 8 9 10 6 H 0.000000 7 H 2.742703 0.000000 8 Br 2.505283 3.698850 0.000000 9 Br 4.278128 4.962932 3.587679 0.000000 10 H 2.643716 3.618150 3.631850 2.508075 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453984 0.8858912 0.6768535 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2760702633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000513 0.000077 -0.000004 Rot= 1.000000 0.000041 -0.000047 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110124271424 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0065 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.52D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.27D-03 Max=1.51D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.85D-04 Max=3.74D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.56D-04 Max=1.28D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=5.24D-05 Max=4.34D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.00D-05 Max=7.01D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.03D-06 Max=1.44D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.99D-07 Max=3.88D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=1.82D-07 Max=1.36D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=3.97D-08 Max=1.98D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=7.26D-09 Max=4.32D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001242368 0.012547264 -0.001947541 2 6 -0.028927921 -0.005304186 0.011441090 3 6 0.047196903 -0.009765642 0.005515909 4 6 0.000236305 0.000925094 -0.012882536 5 1 0.001622564 0.002317727 0.001884347 6 1 0.005439660 -0.000560517 0.001329916 7 1 -0.002015701 -0.002434642 -0.002703471 8 35 -0.008992051 -0.004024175 -0.004465488 9 35 -0.016385353 0.004195585 0.002895213 10 1 0.003067963 0.002103492 -0.001067438 ------------------------------------------------------------------- Cartesian Forces: Max 0.047196903 RMS 0.011783888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002051 at pt 29 Maximum DWI gradient std dev = 0.002097925 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 1.44970 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201906 1.995050 -0.546429 2 6 0 0.575398 1.043166 0.504384 3 6 0 -1.269138 0.992909 0.651500 4 6 0 -1.104135 2.165672 -0.213815 5 1 0 0.807942 2.368371 -1.347656 6 1 0 -1.767096 1.099662 1.616867 7 1 0 -1.814041 2.936485 -0.430864 8 35 0 -1.646743 -0.732696 -0.089145 9 35 0 1.914016 -0.309210 0.011869 10 1 0 0.847160 1.398410 1.502010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466215 0.000000 3 C 2.145529 1.851076 0.000000 4 C 1.358487 2.143982 1.466755 0.000000 5 H 1.071733 2.289169 3.194179 2.232201 0.000000 6 H 3.059173 2.593856 1.091463 2.219750 4.126601 7 H 2.227935 3.188849 2.290397 1.070153 2.835146 8 Br 3.326742 2.905835 1.915425 2.951357 4.150415 9 Br 2.924488 1.965552 3.498159 3.909631 3.200180 10 H 2.228999 1.093303 2.316574 2.709298 3.010475 6 7 8 9 10 6 H 0.000000 7 H 2.751240 0.000000 8 Br 2.506492 3.688855 0.000000 9 Br 4.255764 4.962757 3.587276 0.000000 10 H 2.633776 3.630932 3.645949 2.504930 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3430152 0.8871413 0.6775908 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3345381506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000509 0.000058 -0.000007 Rot= 1.000000 0.000036 -0.000046 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106513597168 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0063 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.54D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.21D-03 Max=1.47D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.59D-04 Max=3.50D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.53D-04 Max=1.19D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=5.06D-05 Max=4.04D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=9.53D-06 Max=6.68D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.93D-06 Max=1.38D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.92D-07 Max=3.64D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.64D-07 Max=1.29D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 17 RMS=3.46D-08 Max=1.98D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=6.45D-09 Max=4.08D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675388 0.012858528 -0.001813801 2 6 -0.028944793 -0.004789904 0.011217614 3 6 0.049165102 -0.009974566 0.005427987 4 6 -0.000072867 0.000229259 -0.012979741 5 1 0.001659318 0.002345309 0.001942725 6 1 0.005546076 -0.000597980 0.001296983 7 1 -0.002069309 -0.002587752 -0.002671153 8 35 -0.009536090 -0.004211596 -0.004552043 9 35 -0.017961727 0.004802440 0.003243568 10 1 0.002889679 0.001926262 -0.001112138 ------------------------------------------------------------------- Cartesian Forces: Max 0.049165102 RMS 0.012154837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001978 at pt 29 Maximum DWI gradient std dev = 0.001818109 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 1.63091 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201736 2.000179 -0.547109 2 6 0 0.564050 1.041377 0.508721 3 6 0 -1.249432 0.988928 0.653618 4 6 0 -1.104195 2.165605 -0.218944 5 1 0 0.815854 2.379473 -1.338512 6 1 0 -1.740896 1.096767 1.622889 7 1 0 -1.823970 2.924105 -0.443333 8 35 0 -1.647331 -0.732954 -0.089420 9 35 0 1.912890 -0.308903 0.012074 10 1 0 0.860389 1.407142 1.497074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471512 0.000000 3 C 2.137818 1.820018 0.000000 4 C 1.356656 2.139258 1.472083 0.000000 5 H 1.071131 2.294815 3.188668 2.232881 0.000000 6 H 3.049404 2.560705 1.092085 2.222645 4.117304 7 H 2.228877 3.186488 2.297456 1.069461 2.840182 8 Br 3.331448 2.897624 1.917109 2.951850 4.161095 9 Br 2.927899 1.972127 3.477963 3.908883 3.202333 10 H 2.228049 1.094734 2.310340 2.716538 2.997992 6 7 8 9 10 6 H 0.000000 7 H 2.759590 0.000000 8 Br 2.507715 3.678387 0.000000 9 Br 4.233295 4.962243 3.586822 0.000000 10 H 2.622756 3.643095 3.658638 2.501558 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3408738 0.8884110 0.6783485 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3964691881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000506 0.000039 -0.000009 Rot= 1.000000 0.000031 -0.000044 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.102862367840 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0061 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.48D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.14D-03 Max=1.37D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.40D-04 Max=3.24D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.50D-04 Max=1.11D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.88D-05 Max=3.66D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=9.07D-06 Max=6.31D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.85D-06 Max=1.31D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.82D-07 Max=3.86D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.42D-07 Max=1.06D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 16 RMS=2.97D-08 Max=1.82D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=5.75D-09 Max=3.77D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109809 0.012996091 -0.001623007 2 6 -0.028026064 -0.004140398 0.010703126 3 6 0.050049492 -0.010067482 0.005242024 4 6 -0.000307862 -0.000574619 -0.012848776 5 1 0.001661462 0.002334606 0.001964018 6 1 0.005530465 -0.000629641 0.001239327 7 1 -0.002084658 -0.002708630 -0.002586593 8 35 -0.009949927 -0.004322071 -0.004550186 9 35 -0.019412429 0.005400533 0.003570432 10 1 0.002649331 0.001711612 -0.001110364 ------------------------------------------------------------------- Cartesian Forces: Max 0.050049492 RMS 0.012273668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001930 at pt 29 Maximum DWI gradient std dev = 0.001614512 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 1.81212 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201791 2.005383 -0.547708 2 6 0 0.553139 1.039854 0.512846 3 6 0 -1.229392 0.984891 0.655666 4 6 0 -1.104335 2.165196 -0.224030 5 1 0 0.823775 2.390563 -1.329253 6 1 0 -1.714774 1.093705 1.628642 7 1 0 -1.833988 2.911095 -0.455423 8 35 0 -1.647946 -0.733219 -0.089695 9 35 0 1.911668 -0.308557 0.012300 10 1 0 0.872500 1.414873 1.492156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476641 0.000000 3 C 2.130211 1.789088 0.000000 4 C 1.355092 2.134620 1.477371 0.000000 5 H 1.070532 2.300214 3.182972 2.233812 0.000000 6 H 3.039881 2.528108 1.092757 2.225561 4.107945 7 H 2.230073 3.183938 2.304413 1.068785 2.845740 8 Br 3.336352 2.889916 1.919023 2.952011 4.171800 9 Br 2.931145 1.978474 3.457338 3.907888 3.204454 10 H 2.227016 1.096211 2.302727 2.723262 2.985748 6 7 8 9 10 6 H 0.000000 7 H 2.767751 0.000000 8 Br 2.508943 3.667341 0.000000 9 Br 4.210699 4.961337 3.586306 0.000000 10 H 2.610702 3.654698 3.670041 2.498010 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3389877 0.8897017 0.6791295 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4615099969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000505 0.000019 -0.000010 Rot= 1.000000 0.000025 -0.000043 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.992480464359E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0059 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.50D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.08D-03 Max=1.18D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.26D-04 Max=3.20D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.47D-04 Max=9.82D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.73D-05 Max=3.49D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=8.65D-06 Max=5.96D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.82D-06 Max=1.19D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.69D-07 Max=4.39D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.20D-07 Max=8.91D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 16 RMS=2.63D-08 Max=1.84D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=5.12D-09 Max=3.29D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433818 0.012986847 -0.001381688 2 6 -0.026171509 -0.003386938 0.009935148 3 6 0.049813901 -0.010069159 0.004976130 4 6 -0.000452489 -0.001466704 -0.012518291 5 1 0.001630740 0.002294988 0.001951099 6 1 0.005401960 -0.000655781 0.001163758 7 1 -0.002064079 -0.002798747 -0.002461239 8 35 -0.010240153 -0.004361184 -0.004468760 9 35 -0.020726330 0.005976572 0.003868256 10 1 0.002374143 0.001480105 -0.001064411 ------------------------------------------------------------------- Cartesian Forces: Max 0.049813901 RMS 0.012146939 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= -0.0002697156 Current lowest Hessian eigenvalue = 0.0002188570 Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001906 at pt 29 Maximum DWI gradient std dev = 0.001486207 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 1.99333 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202068 2.010720 -0.548216 2 6 0 0.542838 1.038614 0.516740 3 6 0 -1.209046 0.980742 0.657654 4 6 0 -1.104522 2.164388 -0.229101 5 1 0 0.831717 2.401755 -1.319841 6 1 0 -1.688714 1.090432 1.634165 7 1 0 -1.844142 2.897306 -0.467201 8 35 0 -1.648595 -0.733492 -0.089971 9 35 0 1.910330 -0.308165 0.012551 10 1 0 0.883591 1.421690 1.487363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481637 0.000000 3 C 2.122786 1.758495 0.000000 4 C 1.353745 2.130127 1.482659 0.000000 5 H 1.069939 2.305349 3.177180 2.234967 0.000000 6 H 3.030640 2.496227 1.093475 2.228547 4.098572 7 H 2.231496 3.181282 2.311247 1.068128 2.851805 8 Br 3.341504 2.882853 1.921132 2.951794 4.182619 9 Br 2.934255 1.984453 3.436269 3.906565 3.206609 10 H 2.225986 1.097711 2.293900 2.729550 2.973821 6 7 8 9 10 6 H 0.000000 7 H 2.775733 0.000000 8 Br 2.510171 3.655576 0.000000 9 Br 4.187938 4.959967 3.585716 0.000000 10 H 2.597698 3.665828 3.680320 2.494326 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3373763 0.8910151 0.6799367 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5291367111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000507 -0.000001 -0.000011 Rot= 1.000000 0.000019 -0.000042 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.957450887280E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0057 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.41D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.05D-03 Max=1.37D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.16D-04 Max=3.27D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.45D-04 Max=8.64D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.58D-05 Max=3.87D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=8.29D-06 Max=5.61D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.82D-06 Max=1.12D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.54D-07 Max=3.83D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.03D-07 Max=6.88D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 14 RMS=2.31D-08 Max=1.78D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=4.57D-09 Max=2.56D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000945035 0.012847525 -0.001091903 2 6 -0.023390388 -0.002550406 0.008947534 3 6 0.048426486 -0.009993801 0.004643248 4 6 -0.000499850 -0.002431211 -0.012008649 5 1 0.001568095 0.002234863 0.001906487 6 1 0.005169702 -0.000676278 0.001075947 7 1 -0.002008701 -0.002858656 -0.002305126 8 35 -0.010411756 -0.004336785 -0.004316155 9 35 -0.021886630 0.006515206 0.004128121 10 1 0.002088005 0.001249542 -0.000979504 ------------------------------------------------------------------- Cartesian Forces: Max 0.048426486 RMS 0.011784073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001894 at pt 29 Maximum DWI gradient std dev = 0.001441606 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 2.17453 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202578 2.016260 -0.548614 2 6 0 0.533380 1.037689 0.520377 3 6 0 -1.188441 0.976417 0.659592 4 6 0 -1.104719 2.163101 -0.234189 5 1 0 0.839687 2.413211 -1.310224 6 1 0 -1.662683 1.086891 1.639506 7 1 0 -1.854485 2.882537 -0.478756 8 35 0 -1.649287 -0.733778 -0.090250 9 35 0 1.908847 -0.307718 0.012832 10 1 0 0.893803 1.427703 1.482795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486531 0.000000 3 C 2.115649 1.728527 0.000000 4 C 1.352573 2.125862 1.487975 0.000000 5 H 1.069358 2.310191 3.171412 2.236319 0.000000 6 H 3.021721 2.465272 1.094231 2.231655 4.089240 7 H 2.233120 3.178621 2.317918 1.067497 2.858350 8 Br 3.346970 2.876629 1.923385 2.951132 4.193670 9 Br 2.937252 1.989882 3.414747 3.904811 3.208899 10 H 2.225043 1.099211 2.284090 2.735496 2.962281 6 7 8 9 10 6 H 0.000000 7 H 2.783553 0.000000 8 Br 2.511389 3.642908 0.000000 9 Br 4.164953 4.958029 3.585034 0.000000 10 H 2.583860 3.676590 3.689685 2.490540 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3360689 0.8923532 0.6807737 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5986110633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000513 -0.000022 -0.000010 Rot= 1.000000 0.000013 -0.000041 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.924240002019E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0055 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.28D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.03D-03 Max=1.35D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.09D-04 Max=3.44D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.43D-04 Max=7.61D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.45D-05 Max=3.27D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=7.99D-06 Max=5.30D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.84D-06 Max=1.11D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.42D-07 Max=3.06D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=9.10D-08 Max=5.70D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 12 RMS=2.01D-08 Max=1.47D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=4.07D-09 Max=2.48D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001419801 0.012585753 -0.000751997 2 6 -0.019718474 -0.001643577 0.007773133 3 6 0.045875267 -0.009845523 0.004251560 4 6 -0.000449520 -0.003453978 -0.011333692 5 1 0.001473664 0.002161609 0.001832301 6 1 0.004843104 -0.000690457 0.000980214 7 1 -0.001918430 -0.002887714 -0.002127087 8 35 -0.010467542 -0.004259274 -0.004100375 9 35 -0.022868837 0.006997983 0.004339013 10 1 0.001810968 0.001035177 -0.000863069 ------------------------------------------------------------------- Cartesian Forces: Max 0.045875267 RMS 0.011202826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001872 at pt 29 Maximum DWI gradient std dev = 0.001497067 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 2.35572 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203347 2.022089 -0.548870 2 6 0 0.525088 1.037134 0.523715 3 6 0 -1.167659 0.971836 0.661486 4 6 0 -1.104888 2.161216 -0.239326 5 1 0 0.847676 2.425151 -1.300336 6 1 0 -1.636648 1.083012 1.644716 7 1 0 -1.865063 2.866530 -0.490197 8 35 0 -1.650034 -0.734079 -0.090534 9 35 0 1.907183 -0.307202 0.013148 10 1 0 0.903326 1.433055 1.478544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491339 0.000000 3 C 2.108945 1.699600 0.000000 4 C 1.351537 2.121936 1.493327 0.000000 5 H 1.068794 2.314696 3.165825 2.237836 0.000000 6 H 3.013182 2.435539 1.095012 2.234929 4.080017 7 H 2.234914 3.176087 2.324352 1.066898 2.865326 8 Br 3.352842 2.871525 1.925712 2.949925 4.205105 9 Br 2.940156 1.994519 3.392777 3.902487 3.211472 10 H 2.224262 1.100688 2.273607 2.741208 2.951191 6 7 8 9 10 6 H 0.000000 7 H 2.791231 0.000000 8 Br 2.512587 3.629098 0.000000 9 Br 4.141672 4.955378 3.584238 0.000000 10 H 2.569360 3.687109 3.698395 2.486686 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3351112 0.8937180 0.6816451 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6689006255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000526 -0.000042 -0.000009 Rot= 1.000000 0.000007 -0.000041 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.893483017467E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.12D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.02D-03 Max=1.43D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.03D-04 Max=3.61D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.41D-04 Max=7.28D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.33D-05 Max=2.41D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=7.74D-06 Max=5.02D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.87D-06 Max=1.09D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.33D-07 Max=3.06D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=8.38D-08 Max=5.42D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 11 RMS=1.77D-08 Max=1.03D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.63D-09 Max=2.33D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001857087 0.012201915 -0.000358533 2 6 -0.015250188 -0.000675125 0.006449627 3 6 0.042197755 -0.009618928 0.003805049 4 6 -0.000305772 -0.004518087 -0.010503777 5 1 0.001347118 0.002081553 0.001730460 6 1 0.004432953 -0.000696934 0.000879309 7 1 -0.001792240 -0.002883868 -0.001935138 8 35 -0.010407682 -0.004142314 -0.003829418 9 35 -0.023638021 0.007401788 0.004486856 10 1 0.001558991 0.000850001 -0.000724433 ------------------------------------------------------------------- Cartesian Forces: Max 0.042197755 RMS 0.010437744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001804 at pt 29 Maximum DWI gradient std dev = 0.001667028 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18117 NET REACTION COORDINATE UP TO THIS POINT = 2.53689 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204418 2.028304 -0.548933 2 6 0 0.518409 1.037042 0.526694 3 6 0 -1.146847 0.966910 0.663335 4 6 0 -1.104977 2.158569 -0.244537 5 1 0 0.855636 2.437863 -1.290114 6 1 0 -1.610613 1.078710 1.649840 7 1 0 -1.875898 2.848973 -0.501652 8 35 0 -1.650851 -0.734401 -0.090825 9 35 0 1.905290 -0.306604 0.013506 10 1 0 0.912391 1.437931 1.474700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496049 0.000000 3 C 2.102871 1.672324 0.000000 4 C 1.350608 2.118491 1.498677 0.000000 5 H 1.068257 2.318795 3.160633 2.239473 0.000000 6 H 3.005107 2.407473 1.095797 2.238398 4.070996 7 H 2.236839 3.173846 2.330423 1.066342 2.872622 8 Br 3.359230 2.867932 1.928014 2.948030 4.217112 9 Br 2.942975 1.998045 3.370409 3.899407 3.214545 10 H 2.223703 1.102112 2.262882 2.746793 2.940626 6 7 8 9 10 6 H 0.000000 7 H 2.798772 0.000000 8 Br 2.513744 3.613862 0.000000 9 Br 4.118041 4.951812 3.583300 0.000000 10 H 2.554459 3.697508 3.706766 2.482809 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3345717 0.8951105 0.6825552 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7385626336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000546 -0.000063 -0.000008 Rot= 1.000000 0.000000 -0.000040 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.865682015996E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=7.80D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.01D-03 Max=1.41D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.98D-04 Max=3.77D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.40D-04 Max=7.51D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.22D-05 Max=2.50D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=7.55D-06 Max=4.76D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.90D-06 Max=1.07D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.27D-07 Max=3.19D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=7.95D-08 Max=5.09D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 8 RMS=1.59D-08 Max=6.31D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.27D-09 Max=2.09D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002255394 0.011692630 0.000089588 2 6 -0.010190688 0.000343438 0.005029945 3 6 0.037531200 -0.009300291 0.003304946 4 6 -0.000077222 -0.005596019 -0.009531478 5 1 0.001188720 0.001999830 0.001603286 6 1 0.003953862 -0.000693567 0.000774309 7 1 -0.001629116 -0.002843687 -0.001737051 8 35 -0.010229652 -0.004004090 -0.003512202 9 35 -0.024146065 0.007697118 0.004553641 10 1 0.001343567 0.000704638 -0.000574984 ------------------------------------------------------------------- Cartesian Forces: Max 0.037531200 RMS 0.009550523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001643 at pt 29 Maximum DWI gradient std dev = 0.001949792 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18112 NET REACTION COORDINATE UP TO THIS POINT = 2.71801 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205857 2.034997 -0.548724 2 6 0 0.513925 1.037549 0.529220 3 6 0 -1.126272 0.961556 0.665116 4 6 0 -1.104923 2.154941 -0.249821 5 1 0 0.863435 2.451686 -1.279525 6 1 0 -1.584704 1.073913 1.654888 7 1 0 -1.886928 2.829558 -0.513240 8 35 0 -1.651755 -0.734754 -0.091124 9 35 0 1.903117 -0.305907 0.013913 10 1 0 0.921265 1.442573 1.471352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500591 0.000000 3 C 2.097677 1.647571 0.000000 4 C 1.349768 2.115690 1.503906 0.000000 5 H 1.067759 2.322391 3.156113 2.241157 0.000000 6 H 2.997615 2.381742 1.096554 2.242036 4.062317 7 H 2.238824 3.172084 2.335927 1.065847 2.880013 8 Br 3.366250 2.866366 1.930156 2.945259 4.229879 9 Br 2.945689 2.000067 3.347794 3.895335 3.218422 10 H 2.223395 1.103442 2.252510 2.752334 2.930696 6 7 8 9 10 6 H 0.000000 7 H 2.806138 0.000000 8 Br 2.514823 3.596917 0.000000 9 Br 4.094093 4.947067 3.582186 0.000000 10 H 2.539582 3.707868 3.715174 2.478981 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3345450 0.8965281 0.6835065 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8056377547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000572 -0.000083 -0.000008 Rot= 1.000000 -0.000006 -0.000040 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.841106363517E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.42D-02 Max=9.65D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.00D-03 Max=1.47D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.94D-04 Max=3.94D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-04 Max=7.72D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.13D-05 Max=2.30D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=7.40D-06 Max=4.52D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.92D-06 Max=1.03D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.23D-07 Max=3.22D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=7.69D-08 Max=4.77D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 7 RMS=1.53D-08 Max=6.57D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=1.83D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002608469 0.011058197 0.000583023 2 6 -0.004922115 0.001386122 0.003597386 3 6 0.032182966 -0.008871843 0.002754197 4 6 0.000221822 -0.006636905 -0.008442694 5 1 0.001001772 0.001919881 0.001454897 6 1 0.003428545 -0.000677734 0.000665014 7 1 -0.001430527 -0.002763028 -0.001541018 8 35 -0.009929487 -0.003868675 -0.003160314 9 35 -0.024332260 0.007847876 0.004517924 10 1 0.001170816 0.000606109 -0.000428416 ------------------------------------------------------------------- Cartesian Forces: Max 0.032182966 RMS 0.008635163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001372 at pt 33 Maximum DWI gradient std dev = 0.002292925 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18104 NET REACTION COORDINATE UP TO THIS POINT = 2.89905 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207733 2.042209 -0.548144 2 6 0 0.512265 1.038831 0.531183 3 6 0 -1.106376 0.955743 0.666775 4 6 0 -1.104644 2.150109 -0.255120 5 1 0 0.870809 2.466922 -1.268640 6 1 0 -1.559288 1.068597 1.659792 7 1 0 -1.897925 2.808140 -0.525016 8 35 0 -1.652754 -0.735147 -0.091430 9 35 0 1.900624 -0.305101 0.014370 10 1 0 0.930206 1.447280 1.468575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504810 0.000000 3 C 2.093638 1.626434 0.000000 4 C 1.349014 2.113671 1.508776 0.000000 5 H 1.067317 2.325374 3.152579 2.242768 0.000000 6 H 2.990863 2.359231 1.097245 2.245719 4.054182 7 H 2.240754 3.170966 2.340575 1.065431 2.887091 8 Br 3.373975 2.867395 1.931971 2.941415 4.243518 9 Br 2.948247 2.000197 3.325268 3.890027 3.223468 10 H 2.223300 1.104631 2.243247 2.757845 2.921566 6 7 8 9 10 6 H 0.000000 7 H 2.813195 0.000000 8 Br 2.515752 3.578126 0.000000 9 Br 4.070067 4.940868 3.580870 0.000000 10 H 2.525379 3.718154 3.724015 2.475331 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3351335 0.8979602 0.6844945 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8677773259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000602 -0.000098 -0.000008 Rot= 1.000000 -0.000012 -0.000039 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.819683730634E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.92D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.99D-03 Max=1.52D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.91D-04 Max=4.09D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=7.92D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.05D-05 Max=2.28D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=7.28D-06 Max=4.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.94D-06 Max=1.04D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.20D-07 Max=3.20D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=7.52D-08 Max=4.71D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 7 RMS=1.50D-08 Max=6.71D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=1.61D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002901180 0.010315839 0.001090052 2 6 -0.000029892 0.002397979 0.002276721 3 6 0.026679215 -0.008323427 0.002167343 4 6 0.000568408 -0.007552899 -0.007293197 5 1 0.000796676 0.001842403 0.001293386 6 1 0.002892344 -0.000647519 0.000551687 7 1 -0.001205061 -0.002639371 -0.001355995 8 35 -0.009506187 -0.003765250 -0.002790178 9 35 -0.024136644 0.007817638 0.004359982 10 1 0.001039961 0.000554608 -0.000299801 ------------------------------------------------------------------- Cartesian Forces: Max 0.026679215 RMS 0.007799217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000985 at pt 33 Maximum DWI gradient std dev = 0.002552820 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18095 NET REACTION COORDINATE UP TO THIS POINT = 3.07999 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210087 2.049868 -0.547103 2 6 0 0.513808 1.041044 0.532505 3 6 0 -1.087705 0.949548 0.668221 4 6 0 -1.104053 2.143951 -0.260305 5 1 0 0.877374 2.483672 -1.257677 6 1 0 -1.535003 1.062853 1.664374 7 1 0 -1.908451 2.784962 -0.536906 8 35 0 -1.653843 -0.735587 -0.091737 9 35 0 1.897814 -0.304192 0.014867 10 1 0 0.939378 1.452357 1.466391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508484 0.000000 3 C 2.090928 1.609855 0.000000 4 C 1.348358 2.112445 1.512953 0.000000 5 H 1.066946 2.327683 3.150263 2.244152 0.000000 6 H 2.984991 2.340775 1.097832 2.249196 4.046811 7 H 2.242470 3.170525 2.344077 1.065110 2.893287 8 Br 3.382360 2.871377 1.933320 2.936397 4.257947 9 Br 2.950565 1.998270 3.303341 3.883340 3.229993 10 H 2.223295 1.105637 2.235836 2.763222 2.913418 6 7 8 9 10 6 H 0.000000 7 H 2.819709 0.000000 8 Br 2.516433 3.557705 0.000000 9 Br 4.046470 4.933050 3.579348 0.000000 10 H 2.512663 3.728159 3.733586 2.472041 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3363882 0.8993868 0.6855041 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9229985075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000626 -0.000105 -0.000010 Rot= 1.000000 -0.000016 -0.000038 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.800985189714E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.87D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.98D-03 Max=1.56D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.87D-04 Max=4.20D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.36D-04 Max=8.07D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.99D-05 Max=2.26D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=7.19D-06 Max=4.08D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.95D-06 Max=1.07D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.17D-07 Max=3.15D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=7.41D-08 Max=4.88D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 7 RMS=1.49D-08 Max=6.52D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.77D-09 Max=1.44D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003110596 0.009512267 0.001551366 2 6 0.003840446 0.003292308 0.001213257 3 6 0.021669486 -0.007671049 0.001581910 4 6 0.000929212 -0.008225197 -0.006176721 5 1 0.000593543 0.001764284 0.001132063 6 1 0.002390709 -0.000603757 0.000438149 7 1 -0.000972149 -0.002476086 -0.001190471 8 35 -0.008969137 -0.003720514 -0.002422672 9 35 -0.023535123 0.007588145 0.004074303 10 1 0.000942416 0.000539598 -0.000201183 ------------------------------------------------------------------- Cartesian Forces: Max 0.023535123 RMS 0.007109102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000569 at pt 33 Maximum DWI gradient std dev = 0.002577339 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18090 NET REACTION COORDINATE UP TO THIS POINT = 3.26089 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212890 2.057805 -0.545575 2 6 0 0.518343 1.044233 0.533223 3 6 0 -1.070631 0.943154 0.669364 4 6 0 -1.103090 2.136569 -0.265232 5 1 0 0.882803 2.501727 -1.246926 6 1 0 -1.512481 1.056879 1.668413 7 1 0 -1.918011 2.760679 -0.548730 8 35 0 -1.654993 -0.736083 -0.092035 9 35 0 1.894750 -0.303210 0.015382 10 1 0 0.948801 1.458015 1.464735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511435 0.000000 3 C 2.089486 1.597996 0.000000 4 C 1.347813 2.111817 1.516167 0.000000 5 H 1.066650 2.329388 3.149162 2.245180 0.000000 6 H 2.980017 2.326599 1.098300 2.252180 4.040318 7 H 2.243832 3.170588 2.346317 1.064885 2.898119 8 Br 3.391238 2.878170 1.934178 2.930311 4.272891 9 Br 2.952578 1.994558 3.282469 3.875347 3.238076 10 H 2.223210 1.106446 2.230651 2.768299 2.906337 6 7 8 9 10 6 H 0.000000 7 H 2.825440 0.000000 8 Br 2.516784 3.536254 0.000000 9 Br 4.023876 4.923696 3.577651 0.000000 10 H 2.502060 3.737591 3.743974 2.469283 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382349 0.9007883 0.6865133 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9708584660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000639 -0.000101 -0.000014 Rot= 1.000000 -0.000017 -0.000036 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.784410766097E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.79D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.98D-03 Max=1.57D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.85D-04 Max=4.26D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.35D-04 Max=8.15D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.93D-05 Max=2.25D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=7.12D-06 Max=3.89D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.95D-06 Max=1.08D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.15D-07 Max=3.08D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=7.33D-08 Max=4.96D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 7 RMS=1.47D-08 Max=6.42D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=1.35D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003218104 0.008713549 0.001901877 2 6 0.006320817 0.003981883 0.000502474 3 6 0.017623359 -0.006962183 0.001052570 4 6 0.001266312 -0.008553139 -0.005196279 5 1 0.000416241 0.001679508 0.000985846 6 1 0.001961926 -0.000551069 0.000332620 7 1 -0.000756457 -0.002285217 -0.001049077 8 35 -0.008340738 -0.003744408 -0.002075983 9 35 -0.022574335 0.007179621 0.003680734 10 1 0.000864770 0.000541456 -0.000134781 ------------------------------------------------------------------- Cartesian Forces: Max 0.022574335 RMS 0.006548946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000266 at pt 33 Maximum DWI gradient std dev = 0.002457634 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18096 NET REACTION COORDINATE UP TO THIS POINT = 3.44185 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216061 2.065860 -0.543616 2 6 0 0.525131 1.048315 0.533508 3 6 0 -1.055112 0.936751 0.670167 4 6 0 -1.101732 2.128253 -0.269840 5 1 0 0.887027 2.520711 -1.236554 6 1 0 -1.491957 1.050881 1.671770 7 1 0 -1.926309 2.736005 -0.560346 8 35 0 -1.656170 -0.736640 -0.092317 9 35 0 1.891514 -0.302191 0.015890 10 1 0 0.958391 1.464301 1.463488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513644 0.000000 3 C 2.089028 1.590059 0.000000 4 C 1.347378 2.111473 1.518375 0.000000 5 H 1.066418 2.330673 3.149034 2.245823 0.000000 6 H 2.975810 2.316093 1.098666 2.254519 4.034639 7 H 2.244799 3.170863 2.347437 1.064745 2.901459 8 Br 3.400430 2.887177 1.934656 2.923445 4.288060 9 Br 2.954295 1.989673 3.262769 3.866294 3.247521 10 H 2.222925 1.107079 2.227524 2.772971 2.900228 6 7 8 9 10 6 H 0.000000 7 H 2.830309 0.000000 8 Br 2.516784 3.514441 0.000000 9 Br 4.002576 4.913090 3.575824 0.000000 10 H 2.493693 3.746282 3.755077 2.467135 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3404767 0.9021598 0.6875051 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0125913136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000640 -0.000088 -0.000019 Rot= 1.000000 -0.000017 -0.000033 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.769463057759E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.70D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.97D-03 Max=1.56D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.82D-04 Max=4.24D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.34D-04 Max=8.15D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.89D-05 Max=2.26D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=7.06D-06 Max=3.71D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.95D-06 Max=1.06D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.12D-07 Max=3.15D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=7.31D-08 Max=4.91D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 7 RMS=1.46D-08 Max=6.53D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.73D-09 Max=1.40D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003222772 0.007969558 0.002110404 2 6 0.007506476 0.004424291 0.000134410 3 6 0.014604424 -0.006249172 0.000621318 4 6 0.001550138 -0.008512164 -0.004410636 5 1 0.000279840 0.001582924 0.000863931 6 1 0.001618791 -0.000495454 0.000242931 7 1 -0.000574050 -0.002083107 -0.000930708 8 35 -0.007647065 -0.003823534 -0.001756865 9 35 -0.021356493 0.006645366 0.003217391 10 1 0.000795168 0.000541291 -0.000092177 ------------------------------------------------------------------- Cartesian Forces: Max 0.021356493 RMS 0.006057652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 27 Maximum DWI gradient std dev = 0.002415183 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18107 NET REACTION COORDINATE UP TO THIS POINT = 3.62293 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219513 2.073963 -0.541315 2 6 0 0.533328 1.053141 0.533578 3 6 0 -1.040810 0.930456 0.670652 4 6 0 -1.099986 2.119336 -0.274176 5 1 0 0.890232 2.540284 -1.226536 6 1 0 -1.473242 1.044983 1.674442 7 1 0 -1.933324 2.711394 -0.571733 8 35 0 -1.657348 -0.737268 -0.092577 9 35 0 1.888167 -0.301164 0.016371 10 1 0 0.968057 1.471134 1.462555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515241 0.000000 3 C 2.089231 1.584851 0.000000 4 C 1.347033 2.111150 1.519749 0.000000 5 H 1.066231 2.331733 3.149570 2.246143 0.000000 6 H 2.972171 2.308238 1.098958 2.256250 4.029592 7 H 2.245428 3.171102 2.347731 1.064671 2.903535 8 Br 3.409837 2.897705 1.934926 2.916130 4.303298 9 Br 2.955782 1.984246 3.244052 3.856461 3.257993 10 H 2.222435 1.107567 2.225981 2.777265 2.894884 6 7 8 9 10 6 H 0.000000 7 H 2.834414 0.000000 8 Br 2.516480 3.492710 0.000000 9 Br 3.982509 4.901547 3.573895 0.000000 10 H 2.487256 3.754275 3.766726 2.465581 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3428760 0.9035122 0.6884731 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0498943912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000635 -0.000070 -0.000023 Rot= 1.000000 -0.000016 -0.000029 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.755862580514E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.63D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.97D-03 Max=1.52D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.80D-04 Max=4.15D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.33D-04 Max=8.06D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.85D-05 Max=2.28D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=7.02D-06 Max=3.75D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.94D-06 Max=1.02D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.10D-07 Max=3.25D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=7.30D-08 Max=4.75D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 7 RMS=1.45D-08 Max=6.62D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.70D-09 Max=1.43D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003141100 0.007293152 0.002191725 2 6 0.007764188 0.004630276 0.000021531 3 6 0.012386386 -0.005560573 0.000296526 4 6 0.001767269 -0.008155622 -0.003816113 5 1 0.000185568 0.001473380 0.000766891 6 1 0.001350665 -0.000440894 0.000171731 7 1 -0.000427237 -0.001882244 -0.000831156 8 35 -0.006907339 -0.003930434 -0.001460861 9 35 -0.019987522 0.006044240 0.002721853 10 1 0.000726921 0.000528721 -0.000062128 ------------------------------------------------------------------- Cartesian Forces: Max 0.019987522 RMS 0.005588736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 27 Maximum DWI gradient std dev = 0.002483702 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18116 NET REACTION COORDINATE UP TO THIS POINT = 3.80408 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223181 2.082118 -0.538749 2 6 0 0.542286 1.058566 0.533624 3 6 0 -1.027350 0.924319 0.670860 4 6 0 -1.097864 2.110093 -0.278341 5 1 0 0.892714 2.560213 -1.216731 6 1 0 -1.455986 1.039240 1.676501 7 1 0 -1.939177 2.687039 -0.582964 8 35 0 -1.658508 -0.737978 -0.092812 9 35 0 1.884737 -0.300143 0.016810 10 1 0 0.977722 1.478367 1.461903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516400 0.000000 3 C 2.089851 1.581333 0.000000 4 C 1.346757 2.110709 1.520531 0.000000 5 H 1.066072 2.332699 3.150523 2.246238 0.000000 6 H 2.968927 2.302094 1.099204 2.257518 4.024990 7 H 2.245813 3.171176 2.347484 1.064645 2.904712 8 Br 3.419437 2.909207 1.935145 2.908651 4.318563 9 Br 2.957124 1.978727 3.226041 3.846071 3.269155 10 H 2.221813 1.107943 2.225541 2.781292 2.890104 6 7 8 9 10 6 H 0.000000 7 H 2.837939 0.000000 8 Br 2.515946 3.471277 0.000000 9 Br 3.963452 4.889305 3.571876 0.000000 10 H 2.482301 3.761738 3.778760 2.464562 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3452240 0.9048626 0.6894177 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0839718470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000631 -0.000052 -0.000024 Rot= 1.000000 -0.000015 -0.000026 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.743489816797E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.57D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.96D-03 Max=1.44D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.78D-04 Max=3.98D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.32D-04 Max=7.87D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.82D-05 Max=2.30D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.98D-06 Max=3.78D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.93D-06 Max=9.99D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.09D-07 Max=3.28D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=7.28D-08 Max=4.48D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 7 RMS=1.44D-08 Max=6.69D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.68D-09 Max=1.44D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002997610 0.006670959 0.002184745 2 6 0.007465540 0.004638649 0.000061562 3 6 0.010686518 -0.004900941 0.000060253 4 6 0.001917479 -0.007572130 -0.003372024 5 1 0.000125831 0.001353327 0.000689994 6 1 0.001137834 -0.000388552 0.000116921 7 1 -0.000310299 -0.001688209 -0.000746241 8 35 -0.006132368 -0.004036213 -0.001178877 9 35 -0.018545735 0.005421738 0.002220755 10 1 0.000657589 0.000501371 -0.000037089 ------------------------------------------------------------------- Cartesian Forces: Max 0.018545735 RMS 0.005123975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 26 Maximum DWI gradient std dev = 0.002624471 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 3.98528 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227032 2.090356 -0.535957 2 6 0 0.551594 1.064470 0.533782 3 6 0 -1.014453 0.918371 0.670829 4 6 0 -1.095375 2.100732 -0.282445 5 1 0 0.894758 2.580358 -1.206964 6 1 0 -1.439876 1.033680 1.678026 7 1 0 -1.944005 2.662999 -0.594158 8 35 0 -1.659635 -0.738781 -0.093016 9 35 0 1.881231 -0.299137 0.017198 10 1 0 0.987327 1.485840 1.461551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517275 0.000000 3 C 2.090733 1.578807 0.000000 4 C 1.346527 2.110112 1.520940 0.000000 5 H 1.065932 2.333640 3.151728 2.246197 0.000000 6 H 2.965951 2.296996 1.099421 2.258479 4.020683 7 H 2.246043 3.171050 2.346909 1.064651 2.905329 8 Br 3.429246 2.921323 1.935426 2.901226 4.333877 9 Br 2.958383 1.973377 3.208511 3.835275 3.280730 10 H 2.221154 1.108229 2.225845 2.785186 2.885742 6 7 8 9 10 6 H 0.000000 7 H 2.841064 0.000000 8 Br 2.515254 3.450234 0.000000 9 Br 3.945187 4.876519 3.569758 0.000000 10 H 2.478431 3.768866 3.791046 2.464013 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3473631 0.9062290 0.6903423 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1154277944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000629 -0.000033 -0.000024 Rot= 1.000000 -0.000014 -0.000021 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.732298090237E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.52D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.96D-03 Max=1.39D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.77D-04 Max=3.74D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.31D-04 Max=7.56D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.79D-05 Max=2.34D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.95D-06 Max=3.77D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.92D-06 Max=1.03D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.07D-07 Max=3.24D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=7.25D-08 Max=4.09D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 6 RMS=1.43D-08 Max=6.76D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.44D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002816259 0.006082288 0.002128216 2 6 0.006874421 0.004492594 0.000174100 3 6 0.009285685 -0.004265117 -0.000114097 4 6 0.002007281 -0.006847432 -0.003030965 5 1 0.000090761 0.001226674 0.000627407 6 1 0.000961864 -0.000337913 0.000074484 7 1 -0.000215670 -0.001501787 -0.000672649 8 35 -0.005327897 -0.004117120 -0.000902319 9 35 -0.017079631 0.004806724 0.001729659 10 1 0.000586927 0.000461089 -0.000013835 ------------------------------------------------------------------- Cartesian Forces: Max 0.017079631 RMS 0.004660766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 17 Maximum DWI gradient std dev = 0.002828009 at pt 36 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 4.16648 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231059 2.098710 -0.532943 2 6 0 0.561011 1.070755 0.534142 3 6 0 -1.001960 0.912638 0.670574 4 6 0 -1.092518 2.091399 -0.286582 5 1 0 0.896603 2.600638 -1.197063 6 1 0 -1.424709 1.028340 1.679066 7 1 0 -1.947895 2.639296 -0.605456 8 35 0 -1.660713 -0.739691 -0.093184 9 35 0 1.877642 -0.298147 0.017525 10 1 0 0.996816 1.493396 1.461548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517970 0.000000 3 C 2.091782 1.576861 0.000000 4 C 1.346329 2.109374 1.521126 0.000000 5 H 1.065803 2.334575 3.153086 2.246086 0.000000 6 H 2.963148 2.292538 1.099618 2.259252 4.016557 7 H 2.246181 3.170744 2.346144 1.064680 2.905626 8 Br 3.439289 2.933822 1.935840 2.894014 4.349278 9 Br 2.959590 1.968325 3.191329 3.824168 3.292509 10 H 2.220537 1.108437 2.226662 2.789065 2.881709 6 7 8 9 10 6 H 0.000000 7 H 2.843932 0.000000 8 Br 2.514458 3.429643 0.000000 9 Br 3.927570 4.863272 3.567517 0.000000 10 H 2.475353 3.775834 3.803463 2.463875 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3491809 0.9076301 0.6912518 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1445043934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000628 -0.000016 -0.000023 Rot= 1.000000 -0.000014 -0.000017 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722264232931E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.47D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.95D-03 Max=1.39D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.75D-04 Max=3.42D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.31D-04 Max=7.16D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.77D-05 Max=2.37D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.92D-06 Max=3.70D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.91D-06 Max=1.08D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.05D-07 Max=3.12D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=7.22D-08 Max=3.60D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 6 RMS=1.41D-08 Max=6.83D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.65D-09 Max=1.45D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002615980 0.005510164 0.002049407 2 6 0.006147107 0.004229000 0.000308199 3 6 0.008046223 -0.003648771 -0.000249757 4 6 0.002045346 -0.006047467 -0.002754717 5 1 0.000071947 0.001097110 0.000574376 6 1 0.000809254 -0.000288039 0.000040578 7 1 -0.000136994 -0.001321817 -0.000607713 8 35 -0.004497908 -0.004156243 -0.000625246 9 35 -0.015616434 0.004215025 0.001256497 10 1 0.000515478 0.000411038 0.000008375 ------------------------------------------------------------------- Cartesian Forces: Max 0.015616434 RMS 0.004201571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 25 Maximum DWI gradient std dev = 0.003102241 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 4.34769 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235278 2.107210 -0.529680 2 6 0 0.570397 1.077338 0.534766 3 6 0 -0.989808 0.907160 0.670086 4 6 0 -1.089281 2.082204 -0.290832 5 1 0 0.898449 2.621016 -1.186866 6 1 0 -1.410402 1.023281 1.679632 7 1 0 -1.950873 2.615971 -0.617010 8 35 0 -1.661721 -0.740721 -0.093304 9 35 0 1.873954 -0.297173 0.017779 10 1 0 1.006128 1.500878 1.461964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518548 0.000000 3 C 2.092940 1.575282 0.000000 4 C 1.346155 2.108531 1.521180 0.000000 5 H 1.065685 2.335503 3.154535 2.245944 0.000000 6 H 2.960443 2.288493 1.099802 2.259904 4.012525 7 H 2.246268 3.170297 2.345271 1.064724 2.905752 8 Br 3.449600 2.946550 1.936425 2.887146 4.364816 9 Br 2.960747 1.963623 3.174438 3.812799 3.304331 10 H 2.220021 1.108577 2.227855 2.793023 2.877951 6 7 8 9 10 6 H 0.000000 7 H 2.846635 0.000000 8 Br 2.513596 3.409583 0.000000 9 Br 3.910543 4.849604 3.565118 0.000000 10 H 2.472872 3.782779 3.815893 2.464098 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3505944 0.9090870 0.6921528 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1712955925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000629 0.000002 -0.000021 Rot= 1.000000 -0.000015 -0.000011 -0.000031 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713368807869E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.43D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.95D-03 Max=1.42D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.73D-04 Max=3.12D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.30D-04 Max=6.67D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.74D-05 Max=2.40D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.89D-06 Max=3.58D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.90D-06 Max=1.12D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.04D-07 Max=3.10D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=7.19D-08 Max=3.72D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=6.90D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.64D-09 Max=1.46D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002409719 0.004944393 0.001963085 2 6 0.005365863 0.003876546 0.000436856 3 6 0.006893051 -0.003051786 -0.000362358 4 6 0.002040053 -0.005216646 -0.002517890 5 1 0.000063556 0.000967416 0.000527687 6 1 0.000671465 -0.000238271 0.000012376 7 1 -0.000069979 -0.001146968 -0.000549221 8 35 -0.003646771 -0.004143001 -0.000344857 9 35 -0.014170860 0.003654022 0.000804961 10 1 0.000443902 0.000354295 0.000029361 ------------------------------------------------------------------- Cartesian Forces: Max 0.014170860 RMS 0.003749931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 25 Maximum DWI gradient std dev = 0.003463320 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 4.52890 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239732 2.115879 -0.526113 2 6 0 0.579656 1.084142 0.535705 3 6 0 -0.978012 0.901986 0.669334 4 6 0 -1.085639 2.073246 -0.295275 5 1 0 0.900478 2.641477 -1.176199 6 1 0 -1.396978 1.018603 1.679688 7 1 0 -1.952902 2.593105 -0.628982 8 35 0 -1.662629 -0.741886 -0.093360 9 35 0 1.870142 -0.296213 0.017945 10 1 0 1.015188 1.508125 1.462886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519042 0.000000 3 C 2.094166 1.573966 0.000000 4 C 1.345999 2.107620 1.521152 0.000000 5 H 1.065575 2.336416 3.156034 2.245791 0.000000 6 H 2.957768 2.284748 1.099976 2.260461 4.008506 7 H 2.246324 3.169751 2.344338 1.064781 2.905781 8 Br 3.460213 2.959383 1.937194 2.880738 4.380549 9 Br 2.961828 1.959288 3.157843 3.801195 3.316060 10 H 2.219643 1.108654 2.229344 2.797136 2.874442 6 7 8 9 10 6 H 0.000000 7 H 2.849223 0.000000 8 Br 2.512686 3.390179 0.000000 9 Br 3.894125 4.835529 3.562511 0.000000 10 H 2.470866 3.789810 3.828206 2.464637 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3515328 0.9106257 0.6930541 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1958581560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000630 0.000022 -0.000018 Rot= 1.000000 -0.000016 -0.000004 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.705588337906E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.39D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.95D-03 Max=1.43D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.71D-04 Max=3.22D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.29D-04 Max=6.11D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.72D-05 Max=2.42D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.86D-06 Max=3.41D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.89D-06 Max=1.13D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.02D-07 Max=3.35D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=7.16D-08 Max=3.94D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 6 RMS=1.39D-08 Max=6.96D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.45D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002205327 0.004380791 0.001874864 2 6 0.004570845 0.003457442 0.000548648 3 6 0.005791362 -0.002477656 -0.000460338 4 6 0.001998445 -0.004383008 -0.002305676 5 1 0.000062010 0.000839438 0.000485368 6 1 0.000543781 -0.000188460 -0.000011875 7 1 -0.000012213 -0.000976551 -0.000495428 8 35 -0.002780627 -0.004071879 -0.000061419 9 35 -0.012751691 0.003126429 0.000377079 10 1 0.000372760 0.000293455 0.000048776 ------------------------------------------------------------------- Cartesian Forces: Max 0.012751691 RMS 0.003309930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 24 Maximum DWI gradient std dev = 0.003937021 at pt 36 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 4.71009 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244485 2.124735 -0.522161 2 6 0 0.588696 1.091082 0.537018 3 6 0 -0.966648 0.897188 0.668261 4 6 0 -1.081549 2.064627 -0.299996 5 1 0 0.902891 2.662014 -1.164867 6 1 0 -1.384565 1.014448 1.679157 7 1 0 -1.953889 2.570847 -0.641558 8 35 0 -1.663398 -0.743207 -0.093333 9 35 0 1.866176 -0.295267 0.018000 10 1 0 1.023886 1.514945 1.464434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519466 0.000000 3 C 2.095428 1.572869 0.000000 4 C 1.345859 2.106680 1.521065 0.000000 5 H 1.065476 2.337297 3.157554 2.245635 0.000000 6 H 2.955054 2.281252 1.100143 2.260916 4.004423 7 H 2.246358 3.169146 2.343375 1.064848 2.905746 8 Br 3.471167 2.972185 1.938138 2.874924 4.396539 9 Br 2.962780 1.955326 3.141605 3.789367 3.327552 10 H 2.219429 1.108670 2.231085 2.801467 2.871172 6 7 8 9 10 6 H 0.000000 7 H 2.851706 0.000000 8 Br 2.511737 3.371630 0.000000 9 Br 3.878416 4.821050 3.559625 0.000000 10 H 2.469258 3.797009 3.840231 2.465459 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3519214 0.9122804 0.6939677 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2182492054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000630 0.000043 -0.000015 Rot= 1.000000 -0.000018 0.000005 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.698890441969E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.35D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.94D-03 Max=1.43D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.69D-04 Max=3.23D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.28D-04 Max=6.64D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.69D-05 Max=2.44D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.83D-06 Max=3.20D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.87D-06 Max=1.11D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.01D-07 Max=3.54D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=7.13D-08 Max=4.06D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 6 RMS=1.37D-08 Max=7.01D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.60D-09 Max=1.42D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002007023 0.003819593 0.001785171 2 6 0.003782286 0.002990213 0.000640654 3 6 0.004730531 -0.001932009 -0.000546925 4 6 0.001926042 -0.003565119 -0.002110143 5 1 0.000065201 0.000714407 0.000446201 6 1 0.000424117 -0.000138965 -0.000033099 7 1 0.000037363 -0.000810850 -0.000445111 8 35 -0.001908644 -0.003941054 0.000221784 9 35 -0.011366524 0.002633079 -0.000024847 10 1 0.000302606 0.000230704 0.000066315 ------------------------------------------------------------------- Cartesian Forces: Max 0.011366524 RMS 0.002886865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 12 Maximum DWI gradient std dev = 0.004562128 at pt 36 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18118 NET REACTION COORDINATE UP TO THIS POINT = 4.89127 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249630 2.133784 -0.517719 2 6 0 0.597393 1.098053 0.538782 3 6 0 -0.955868 0.892866 0.666785 4 6 0 -1.076952 2.056488 -0.305094 5 1 0 0.905940 2.682591 -1.152633 6 1 0 -1.373409 1.011028 1.677910 7 1 0 -1.953679 2.549447 -0.654951 8 35 0 -1.663967 -0.744706 -0.093191 9 35 0 1.862014 -0.294332 0.017915 10 1 0 1.032053 1.521094 1.466768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519826 0.000000 3 C 2.096700 1.571975 0.000000 4 C 1.345735 2.105743 1.520930 0.000000 5 H 1.065387 2.338129 3.159071 2.245482 0.000000 6 H 2.952223 2.277991 1.100308 2.261234 4.000192 7 H 2.246370 3.168519 2.342408 1.064922 2.905656 8 Br 3.482497 2.984778 1.939229 2.869874 4.412846 9 Br 2.963517 1.951744 3.125849 3.777329 3.338612 10 H 2.219406 1.108626 2.233041 2.806073 2.868143 6 7 8 9 10 6 H 0.000000 7 H 2.854065 0.000000 8 Br 2.510742 3.354244 0.000000 9 Br 3.863614 4.806178 3.556364 0.000000 10 H 2.467994 3.804444 3.851733 2.466533 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3516671 0.9140972 0.6949101 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2385287300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000629 0.000069 -0.000011 Rot= 1.000000 -0.000020 0.000017 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.693228165102E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.35D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.94D-03 Max=1.42D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.67D-04 Max=3.28D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.27D-04 Max=7.03D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.67D-05 Max=2.45D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.80D-06 Max=3.25D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.86D-06 Max=1.08D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.99D-07 Max=3.67D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=7.11D-08 Max=4.08D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.36D-08 Max=7.06D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.58D-09 Max=1.37D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001816772 0.003264607 0.001692205 2 6 0.003014151 0.002492825 0.000713524 3 6 0.003715149 -0.001422148 -0.000621810 4 6 0.001827289 -0.002778514 -0.001927179 5 1 0.000071683 0.000593446 0.000409331 6 1 0.000312230 -0.000090606 -0.000051684 7 1 0.000078916 -0.000651308 -0.000397585 8 35 -0.001044690 -0.003751274 0.000498164 9 35 -0.010025696 0.002174880 -0.000396608 10 1 0.000234197 0.000168091 0.000081643 ------------------------------------------------------------------- Cartesian Forces: Max 0.010025696 RMS 0.002488239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 12 Maximum DWI gradient std dev = 0.005392175 at pt 36 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18114 NET REACTION COORDINATE UP TO THIS POINT = 5.07241 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255284 2.143002 -0.512657 2 6 0 0.605556 1.104899 0.541107 3 6 0 -0.945918 0.889162 0.664793 4 6 0 -1.071776 2.049029 -0.310692 5 1 0 0.909953 2.703096 -1.139226 6 1 0 -1.363911 1.008638 1.675761 7 1 0 -1.952051 2.529309 -0.669401 8 35 0 -1.664254 -0.746412 -0.092892 9 35 0 1.857612 -0.293412 0.017646 10 1 0 1.039430 1.526241 1.470109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520120 0.000000 3 C 2.097949 1.571277 0.000000 4 C 1.345626 2.104849 1.520758 0.000000 5 H 1.065310 2.338890 3.160553 2.245333 0.000000 6 H 2.949194 2.274974 1.100477 2.261361 3.995722 7 H 2.246359 3.167906 2.341466 1.065000 2.905513 8 Br 3.494215 2.996889 1.940411 2.865826 4.429498 9 Br 2.963915 1.948572 3.110798 3.765124 3.348951 10 H 2.219604 1.108522 2.235175 2.811006 2.865377 6 7 8 9 10 6 H 0.000000 7 H 2.856245 0.000000 8 Br 2.509690 3.338493 0.000000 9 Br 3.850051 4.790963 3.552600 0.000000 10 H 2.467033 3.812166 3.862361 2.467835 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3506499 0.9161363 0.6959032 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2567523029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000622 0.000099 -0.000006 Rot= 1.000000 -0.000022 0.000033 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.688531789881E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.34D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.94D-03 Max=1.40D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.66D-04 Max=3.55D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.26D-04 Max=7.29D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.65D-05 Max=2.46D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.78D-06 Max=3.35D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.84D-06 Max=1.03D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.98D-07 Max=3.76D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=7.09D-08 Max=4.03D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.35D-08 Max=7.09D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=1.36D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001635390 0.002723753 0.001593749 2 6 0.002282624 0.001985818 0.000768564 3 6 0.002762001 -0.000957566 -0.000682280 4 6 0.001706367 -0.002041402 -0.001754548 5 1 0.000080137 0.000478178 0.000374086 6 1 0.000209413 -0.000044727 -0.000067697 7 1 0.000112008 -0.000500799 -0.000352729 8 35 -0.000210123 -0.003505658 0.000757019 9 35 -0.008746599 0.001754511 -0.000730375 10 1 0.000168782 0.000107893 0.000094211 ------------------------------------------------------------------- Cartesian Forces: Max 0.008746599 RMS 0.002124698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.006485521 at pt 36 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18107 NET REACTION COORDINATE UP TO THIS POINT = 5.25347 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261566 2.152298 -0.506842 2 6 0 0.612892 1.111391 0.544127 3 6 0 -0.937178 0.886279 0.662156 4 6 0 -1.065963 2.042544 -0.316912 5 1 0 0.915330 2.723248 -1.124386 6 1 0 -1.356657 1.007676 1.672477 7 1 0 -1.948742 2.511057 -0.685130 8 35 0 -1.664140 -0.748344 -0.092387 9 35 0 1.852932 -0.292515 0.017138 10 1 0 1.045630 1.529942 1.474722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520346 0.000000 3 C 2.099131 1.570771 0.000000 4 C 1.345531 2.104041 1.520563 0.000000 5 H 1.065247 2.339549 3.161958 2.245194 0.000000 6 H 2.945885 2.272235 1.100658 2.261221 3.990934 7 H 2.246321 3.167350 2.340587 1.065076 2.905319 8 Br 3.506258 3.008096 1.941598 2.863091 4.446419 9 Br 2.963800 1.945859 3.096823 3.752871 3.358125 10 H 2.220063 1.108356 2.237430 2.816299 2.862922 6 7 8 9 10 6 H 0.000000 7 H 2.858151 0.000000 8 Br 2.508565 3.325062 0.000000 9 Br 3.838242 4.775555 3.548179 0.000000 10 H 2.466344 3.820185 3.871598 2.469339 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3487312 0.9184696 0.6969743 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2729744775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000605 0.000134 -0.000001 Rot= 1.000000 -0.000026 0.000054 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.684698022800E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.35D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.94D-03 Max=1.38D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.64D-04 Max=3.76D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.26D-04 Max=7.44D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.63D-05 Max=2.46D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.76D-06 Max=3.40D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.83D-06 Max=9.81D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.97D-07 Max=3.81D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=7.07D-08 Max=4.20D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.33D-08 Max=7.10D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.37D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001463633 0.002210921 0.001488405 2 6 0.001611432 0.001495926 0.000805901 3 6 0.001900820 -0.000551431 -0.000723702 4 6 0.001568399 -0.001379304 -0.001591098 5 1 0.000089012 0.000371439 0.000339958 6 1 0.000118580 -0.000003342 -0.000081061 7 1 0.000135806 -0.000364036 -0.000310959 8 35 0.000562569 -0.003210959 0.000982571 9 35 -0.007558638 0.001377840 -0.001013096 10 1 0.000108390 0.000052946 0.000103082 ------------------------------------------------------------------- Cartesian Forces: Max 0.007558638 RMS 0.001809876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 15 Maximum DWI gradient std dev = 0.007861707 at pt 36 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18094 NET REACTION COORDINATE UP TO THIS POINT = 5.43442 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268537 2.161454 -0.500201 2 6 0 0.618997 1.117204 0.547961 3 6 0 -0.930147 0.884456 0.658771 4 6 0 -1.059520 2.037402 -0.323820 5 1 0 0.922454 2.742499 -1.108010 6 1 0 -1.352354 1.008579 1.667842 7 1 0 -1.943527 2.495533 -0.702211 8 35 0 -1.663490 -0.750497 -0.091624 9 35 0 1.847974 -0.291661 0.016338 10 1 0 1.050156 1.531689 1.480839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520502 0.000000 3 C 2.100187 1.570445 0.000000 4 C 1.345450 2.103375 1.520364 0.000000 5 H 1.065200 2.340066 3.163221 2.245069 0.000000 6 H 2.942248 2.269837 1.100859 2.260740 3.985798 7 H 2.246251 3.166899 2.339825 1.065144 2.905083 8 Br 3.518398 3.017800 1.942667 2.862006 4.463313 9 Br 2.962972 1.943684 3.084465 3.740824 3.365541 10 H 2.220822 1.108133 2.239711 2.821927 2.860858 6 7 8 9 10 6 H 0.000000 7 H 2.859662 0.000000 8 Br 2.507364 3.314807 0.000000 9 Br 3.828863 4.760277 3.542960 0.000000 10 H 2.465901 3.828425 3.878774 2.471008 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3458072 0.9211609 0.6981508 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2873002382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000570 0.000173 0.000006 Rot= 1.000000 -0.000029 0.000080 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.681581652516E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.35D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.93D-03 Max=1.37D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.63D-04 Max=3.90D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.25D-04 Max=7.52D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.61D-05 Max=2.46D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.74D-06 Max=3.42D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.82D-06 Max=9.41D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.97D-07 Max=3.84D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=7.05D-08 Max=4.36D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.32D-08 Max=7.10D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=1.37D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001303243 0.001747383 0.001376807 2 6 0.001033273 0.001057473 0.000823790 3 6 0.001173254 -0.000220184 -0.000740924 4 6 0.001420699 -0.000825758 -0.001436549 5 1 0.000096518 0.000277683 0.000306768 6 1 0.000044116 0.000030835 -0.000091700 7 1 0.000149483 -0.000247509 -0.000273133 8 35 0.001228773 -0.002880871 0.001154809 9 35 -0.006505310 0.001054271 -0.001226883 10 1 0.000055951 0.000006677 0.000107014 ------------------------------------------------------------------- Cartesian Forces: Max 0.006505310 RMS 0.001556633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 11 Maximum DWI gradient std dev = 0.009386013 at pt 36 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18079 NET REACTION COORDINATE UP TO THIS POINT = 5.61521 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276098 2.170124 -0.492823 2 6 0 0.623484 1.122001 0.552620 3 6 0 -0.925266 0.883865 0.654651 4 6 0 -1.052593 2.033906 -0.331335 5 1 0 0.931447 2.760082 -1.090359 6 1 0 -1.351520 1.011615 1.661811 7 1 0 -1.936413 2.483512 -0.720385 8 35 0 -1.662200 -0.752808 -0.090586 9 35 0 1.842810 -0.290879 0.015225 10 1 0 1.052582 1.531134 1.488479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520589 0.000000 3 C 2.101056 1.570269 0.000000 4 C 1.345382 2.102898 1.520189 0.000000 5 H 1.065168 2.340413 3.164275 2.244964 0.000000 6 H 2.938320 2.267847 1.101083 2.259882 3.980391 7 H 2.246152 3.166595 2.339234 1.065196 2.904822 8 Br 3.530202 3.025388 1.943489 2.862753 4.479615 9 Br 2.961290 1.942106 3.074270 3.729355 3.370647 10 H 2.221890 1.107858 2.241900 2.827767 2.859264 6 7 8 9 10 6 H 0.000000 7 H 2.860671 0.000000 8 Br 2.506114 3.308415 0.000000 9 Br 3.822496 4.745618 3.536901 0.000000 10 H 2.465695 3.836691 3.883283 2.472785 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3419181 0.9242271 0.6994489 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3000312797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000511 0.000208 0.000012 Rot= 1.000000 -0.000032 0.000107 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.679005268258E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.36D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.93D-03 Max=1.36D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.63D-04 Max=3.98D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.25D-04 Max=7.54D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.60D-05 Max=2.47D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.73D-06 Max=3.41D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.81D-06 Max=9.37D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.97D-07 Max=3.87D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=7.03D-08 Max=4.46D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.31D-08 Max=7.09D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=1.37D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001156652 0.001357274 0.001262254 2 6 0.000580587 0.000704932 0.000819637 3 6 0.000618766 0.000022795 -0.000731478 4 6 0.001273080 -0.000411095 -0.001291452 5 1 0.000100939 0.000201783 0.000274878 6 1 -0.000009867 0.000055169 -0.000099458 7 1 0.000153385 -0.000157468 -0.000240033 8 35 0.001743485 -0.002538416 0.001256190 9 35 -0.005631655 0.000792812 -0.001355838 10 1 0.000014629 -0.000027787 0.000105301 ------------------------------------------------------------------- Cartesian Forces: Max 0.005631655 RMS 0.001368166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 74 Maximum DWI gradient std dev = 0.010707610 at pt 36 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18072 NET REACTION COORDINATE UP TO THIS POINT = 5.79593 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283979 2.177996 -0.484972 2 6 0 0.626236 1.125630 0.557939 3 6 0 -0.922599 0.884463 0.649974 4 6 0 -1.045443 2.032062 -0.339216 5 1 0 0.941990 2.775418 -1.072044 6 1 0 -1.354034 1.016631 1.654616 7 1 0 -1.927761 2.475165 -0.739084 8 35 0 -1.660272 -0.755169 -0.089314 9 35 0 1.837556 -0.290195 0.013844 10 1 0 1.052860 1.528375 1.497326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520617 0.000000 3 C 2.101704 1.570199 0.000000 4 C 1.345328 2.102622 1.520056 0.000000 5 H 1.065150 2.340586 3.165082 2.244884 0.000000 6 H 2.934228 2.266286 1.101322 2.258693 3.974887 7 H 2.246036 3.166451 2.338838 1.065232 2.904562 8 Br 3.541203 3.030588 1.943991 2.865157 4.494727 9 Br 2.958780 1.941106 3.066421 3.718765 3.373302 10 H 2.223216 1.107546 2.243896 2.833631 2.858158 6 7 8 9 10 6 H 0.000000 7 H 2.861168 0.000000 8 Br 2.504866 3.305875 0.000000 9 Br 3.819184 4.731989 3.530105 0.000000 10 H 2.465717 3.844742 3.884982 2.474603 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3373049 0.9276205 0.7008677 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3118160910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000437 0.000231 0.000018 Rot= 1.000000 -0.000033 0.000130 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.676799405178E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.36D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.94D-03 Max=1.37D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.63D-04 Max=4.02D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.25D-04 Max=7.54D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.60D-05 Max=2.47D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.72D-06 Max=3.37D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.80D-06 Max=9.44D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.98D-07 Max=3.90D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=7.03D-08 Max=4.53D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.30D-08 Max=7.05D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=1.37D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001024262 0.001054160 0.001148913 2 6 0.000265248 0.000454781 0.000793005 3 6 0.000246960 0.000177996 -0.000698532 4 6 0.001135383 -0.000140190 -0.001156744 5 1 0.000101043 0.000145700 0.000245120 6 1 -0.000042895 0.000068854 -0.000103787 7 1 0.000149993 -0.000095723 -0.000211528 8 35 0.002087606 -0.002209869 0.001282898 9 35 -0.004953740 0.000593679 -0.001398227 10 1 -0.000013861 -0.000049388 0.000098882 ------------------------------------------------------------------- Cartesian Forces: Max 0.004953740 RMS 0.001232153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.011580545 at pt 36 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18083 NET REACTION COORDINATE UP TO THIS POINT = 5.97676 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291896 2.184982 -0.476945 2 6 0 0.627505 1.128229 0.563668 3 6 0 -0.921748 0.885994 0.644990 4 6 0 -1.038299 2.031540 -0.347199 5 1 0 0.953485 2.788487 -1.053670 6 1 0 -1.359143 1.023113 1.646653 7 1 0 -1.918108 2.469876 -0.757762 8 35 0 -1.657799 -0.757485 -0.087886 9 35 0 1.832284 -0.289616 0.012279 10 1 0 1.051378 1.523942 1.506885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520603 0.000000 3 C 2.102151 1.570184 0.000000 4 C 1.345287 2.102511 1.519967 0.000000 5 H 1.065143 2.340620 3.165663 2.244832 0.000000 6 H 2.930109 2.265100 1.101565 2.257280 3.969451 7 H 2.245916 3.166439 2.338616 1.065253 2.904327 8 Br 3.551167 3.033653 1.944197 2.868743 4.508376 9 Br 2.955633 1.940568 3.060568 3.709075 3.373908 10 H 2.224718 1.107211 2.245678 2.839372 2.857464 6 7 8 9 10 6 H 0.000000 7 H 2.861254 0.000000 8 Br 2.503667 3.306410 0.000000 9 Br 3.818330 4.719448 3.522728 0.000000 10 H 2.465964 3.852436 3.884307 2.476419 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3322881 0.9312721 0.7024002 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3235361399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000366 0.000241 0.000022 Rot= 1.000000 -0.000032 0.000146 0.000059 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.674845833895E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.43D-02 Max=9.37D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.94D-03 Max=1.36D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.64D-04 Max=4.01D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.25D-04 Max=7.51D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.60D-05 Max=2.46D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.72D-06 Max=3.32D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.81D-06 Max=9.46D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=4.99D-07 Max=3.93D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=7.02D-08 Max=4.58D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.29D-08 Max=7.01D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=1.39D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000903161 0.000832139 0.001038934 2 6 0.000069604 0.000296193 0.000747538 3 6 0.000028343 0.000261867 -0.000649172 4 6 0.001013019 0.000013900 -0.001032427 5 1 0.000096571 0.000106864 0.000218106 6 1 -0.000059016 0.000073630 -0.000104148 7 1 0.000142616 -0.000057860 -0.000186639 8 35 0.002280026 -0.001912434 0.001247515 9 35 -0.004443827 0.000445512 -0.001369515 10 1 -0.000030495 -0.000059813 0.000089807 ------------------------------------------------------------------- Cartesian Forces: Max 0.004443827 RMS 0.001128643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 74 Maximum DWI gradient std dev = 0.012175655 at pt 36 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18101 NET REACTION COORDINATE UP TO THIS POINT = 6.15777 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299666 2.191206 -0.468937 2 6 0 0.627711 1.130096 0.569589 3 6 0 -0.922133 0.888152 0.639902 4 6 0 -1.031269 2.031900 -0.355114 5 1 0 0.965372 2.799710 -1.035587 6 1 0 -1.365926 1.030494 1.638276 7 1 0 -1.907906 2.466699 -0.776116 8 35 0 -1.654891 -0.759706 -0.086376 9 35 0 1.826992 -0.289135 0.010613 10 1 0 1.048698 1.518471 1.516732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520561 0.000000 3 C 2.102443 1.570189 0.000000 4 C 1.345259 2.102507 1.519910 0.000000 5 H 1.065145 2.340559 3.166069 2.244805 0.000000 6 H 2.926055 2.264199 1.101801 2.255751 3.964167 7 H 2.245803 3.166509 2.338518 1.065264 2.904126 8 Br 3.560130 3.035113 1.944183 2.873010 4.520644 9 Br 2.952081 1.940347 3.056092 3.700083 3.373113 10 H 2.226321 1.106863 2.247289 2.844939 2.857070 6 7 8 9 10 6 H 0.000000 7 H 2.861069 0.000000 8 Br 2.502547 3.308995 0.000000 9 Br 3.819088 4.707762 3.514876 0.000000 10 H 2.466435 3.859766 3.881937 2.478220 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3271086 0.9351409 0.7040454 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3359868485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000311 0.000243 0.000023 Rot= 1.000000 -0.000030 0.000155 0.000064 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.673083547209E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=9.38D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.94D-03 Max=1.35D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.64D-04 Max=3.97D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.25D-04 Max=7.46D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.60D-05 Max=2.45D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.73D-06 Max=3.25D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.81D-06 Max=9.45D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.00D-07 Max=3.96D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=7.02D-08 Max=4.62D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.29D-08 Max=6.95D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=1.41D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000790219 0.000672778 0.000932513 2 6 -0.000039346 0.000203830 0.000689032 3 6 -0.000083557 0.000296682 -0.000590271 4 6 0.000905298 0.000090112 -0.000917019 5 1 0.000088401 0.000080534 0.000193686 6 1 -0.000063838 0.000072368 -0.000100873 7 1 0.000133374 -0.000036477 -0.000164259 8 35 0.002359400 -0.001649995 0.001169528 9 35 -0.004051764 0.000332351 -0.001292016 10 1 -0.000038188 -0.000062182 0.000079679 ------------------------------------------------------------------- Cartesian Forces: Max 0.004051764 RMS 0.001041781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 74 Maximum DWI gradient std dev = 0.012745124 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18113 NET REACTION COORDINATE UP TO THIS POINT = 6.33890 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307201 2.196861 -0.461048 2 6 0 0.627237 1.131523 0.575559 3 6 0 -0.923249 0.890693 0.634838 4 6 0 -1.024382 2.032780 -0.362874 5 1 0 0.977258 2.809596 -1.017938 6 1 0 -1.373637 1.038341 1.629728 7 1 0 -1.897449 2.464815 -0.794029 8 35 0 -1.651628 -0.761820 -0.084835 9 35 0 1.821634 -0.288744 0.008901 10 1 0 1.045311 1.512482 1.526582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520501 0.000000 3 C 2.102628 1.570198 0.000000 4 C 1.345242 2.102562 1.519874 0.000000 5 H 1.065151 2.340444 3.166351 2.244797 0.000000 6 H 2.922110 2.263504 1.102024 2.254185 3.959064 7 H 2.245698 3.166620 2.338501 1.065268 2.903954 8 Br 3.568241 3.035473 1.944033 2.877591 4.531747 9 Br 2.948321 1.940320 3.052417 3.691545 3.371511 10 H 2.227971 1.106508 2.248790 2.850330 2.856872 6 7 8 9 10 6 H 0.000000 7 H 2.860735 0.000000 8 Br 2.501516 3.312786 0.000000 9 Br 3.820732 4.696633 3.506585 0.000000 10 H 2.467135 3.866783 3.878478 2.480010 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3218894 0.9392191 0.7058092 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3497114765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000272 0.000240 0.000024 Rot= 1.000000 -0.000028 0.000158 0.000067 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.671486750776E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=9.39D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.95D-03 Max=1.35D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.65D-04 Max=3.91D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.25D-04 Max=7.39D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.61D-05 Max=2.40D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.73D-06 Max=3.17D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.82D-06 Max=9.39D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.01D-07 Max=3.97D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=7.01D-08 Max=4.71D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.29D-08 Max=6.88D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=1.44D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000683875 0.000556352 0.000829222 2 6 -0.000092934 0.000153317 0.000622830 3 6 -0.000130000 0.000301515 -0.000526811 4 6 0.000808218 0.000121088 -0.000808394 5 1 0.000077968 0.000062390 0.000171267 6 1 -0.000061993 0.000067560 -0.000094952 7 1 0.000123154 -0.000024976 -0.000143604 8 35 0.002362514 -0.001418496 0.001066326 9 35 -0.003730745 0.000240753 -0.001185208 10 1 -0.000040059 -0.000059502 0.000069325 ------------------------------------------------------------------- Cartesian Forces: Max 0.003730745 RMS 0.000962748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 74 Maximum DWI gradient std dev = 0.013379019 at pt 71 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18118 NET REACTION COORDINATE UP TO THIS POINT = 6.52008 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314458 2.202115 -0.453330 2 6 0 0.626362 1.132731 0.581488 3 6 0 -0.924746 0.893462 0.629874 4 6 0 -1.017645 2.033947 -0.370432 5 1 0 0.988891 2.818554 -1.000785 6 1 0 -1.381772 1.046368 1.621167 7 1 0 -1.886922 2.463666 -0.811446 8 35 0 -1.648051 -0.763828 -0.083298 9 35 0 1.816159 -0.288440 0.007183 10 1 0 1.041567 1.506338 1.536260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520432 0.000000 3 C 2.102744 1.570199 0.000000 4 C 1.345233 2.102641 1.519851 0.000000 5 H 1.065159 2.340302 3.166549 2.244803 0.000000 6 H 2.918302 2.262961 1.102231 2.252635 3.954152 7 H 2.245602 3.166740 2.338530 1.065267 2.903807 8 Br 3.575638 3.035100 1.943810 2.882257 4.541884 9 Br 2.944494 1.940405 3.049130 3.683276 3.369538 10 H 2.229632 1.106150 2.250230 2.855556 2.856795 6 7 8 9 10 6 H 0.000000 7 H 2.860334 0.000000 8 Br 2.500583 3.317224 0.000000 9 Br 3.822750 4.685834 3.497846 0.000000 10 H 2.468067 3.873531 3.874361 2.481794 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3166714 0.9435194 0.7077003 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3650292829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000246 0.000237 0.000024 Rot= 1.000000 -0.000025 0.000158 0.000067 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670044502451E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=9.40D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.95D-03 Max=1.35D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.67D-04 Max=3.83D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.25D-04 Max=7.29D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.61D-05 Max=2.17D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.74D-06 Max=3.14D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.82D-06 Max=9.54D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.03D-07 Max=3.86D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=7.01D-08 Max=4.84D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.29D-08 Max=6.79D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=1.44D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000583675 0.000467488 0.000728813 2 6 -0.000114000 0.000126858 0.000552902 3 6 -0.000140030 0.000289647 -0.000462020 4 6 0.000717659 0.000128400 -0.000704986 5 1 0.000066570 0.000049338 0.000150262 6 1 -0.000056610 0.000060906 -0.000087363 7 1 0.000112301 -0.000018810 -0.000124183 8 35 0.002315960 -0.001211788 0.000950356 9 35 -0.003447012 0.000161953 -0.001062951 10 1 -0.000038513 -0.000053993 0.000059169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003447012 RMS 0.000887397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 74 Maximum DWI gradient std dev = 0.014075294 at pt 71 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 6.70127 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321407 2.207087 -0.445825 2 6 0 0.625260 1.133869 0.587309 3 6 0 -0.926405 0.896368 0.625064 4 6 0 -1.011070 2.035271 -0.377748 5 1 0 1.000109 2.826857 -0.984183 6 1 0 -1.390014 1.054395 1.612701 7 1 0 -1.876454 2.462927 -0.828309 8 35 0 -1.644173 -0.765734 -0.081788 9 35 0 1.810521 -0.288229 0.005481 10 1 0 1.037701 1.500283 1.545647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520358 0.000000 3 C 2.102813 1.570191 0.000000 4 C 1.345233 2.102721 1.519835 0.000000 5 H 1.065166 2.340151 3.166689 2.244819 0.000000 6 H 2.914651 2.262537 1.102421 2.251134 3.949445 7 H 2.245516 3.166851 2.338587 1.065263 2.903680 8 Br 3.582414 3.034223 1.943557 2.886873 4.551181 9 Br 2.940704 1.940549 3.045968 3.675173 3.367486 10 H 2.231279 1.105792 2.251644 2.860615 2.856790 6 7 8 9 10 6 H 0.000000 7 H 2.859915 0.000000 8 Br 2.499751 3.321972 0.000000 9 Br 3.824816 4.675238 3.488630 0.000000 10 H 2.469233 3.880031 3.869861 2.483573 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3114523 0.9480634 0.7097284 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3821164482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000227 0.000234 0.000023 Rot= 1.000000 -0.000023 0.000156 0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.668750637052E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=9.41D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.95D-03 Max=1.35D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.68D-04 Max=3.74D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.26D-04 Max=7.17D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.62D-05 Max=2.21D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.75D-06 Max=3.33D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.83D-06 Max=9.74D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.04D-07 Max=3.01D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=7.00D-08 Max=4.42D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.29D-08 Max=6.68D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.47D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489712 0.000395826 0.000631350 2 6 -0.000117170 0.000113128 0.000482000 3 6 -0.000131795 0.000269186 -0.000397889 4 6 0.000630742 0.000124634 -0.000606071 5 1 0.000055137 0.000039409 0.000130291 6 1 -0.000049620 0.000053448 -0.000078809 7 1 0.000100970 -0.000015247 -0.000105775 8 35 0.002236355 -0.001024488 0.000829694 9 35 -0.003179209 0.000091203 -0.000934266 10 1 -0.000035121 -0.000047101 0.000049474 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179209 RMS 0.000813863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 74 Maximum DWI gradient std dev = 0.014805198 at pt 71 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18120 NET REACTION COORDINATE UP TO THIS POINT = 6.88247 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328014 2.211848 -0.438580 2 6 0 0.624041 1.135034 0.592971 3 6 0 -0.928100 0.899364 0.620451 4 6 0 -1.004687 2.036689 -0.384777 5 1 0 1.010792 2.834661 -0.968213 6 1 0 -1.398164 1.062303 1.604422 7 1 0 -1.866161 2.462433 -0.844533 8 35 0 -1.639988 -0.767534 -0.080321 9 35 0 1.804690 -0.288121 0.003816 10 1 0 1.033867 1.494486 1.554651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520282 0.000000 3 C 2.102852 1.570171 0.000000 4 C 1.345239 2.102791 1.519822 0.000000 5 H 1.065172 2.340001 3.166786 2.244841 0.000000 6 H 2.911185 2.262218 1.102591 2.249703 3.944968 7 H 2.245438 3.166940 2.338658 1.065256 2.903568 8 Br 3.588607 3.032971 1.943300 2.891361 4.559692 9 Br 2.937028 1.940723 3.042779 3.667199 3.365543 10 H 2.232892 1.105437 2.253046 2.865496 2.856824 6 7 8 9 10 6 H 0.000000 7 H 2.859504 0.000000 8 Br 2.499028 3.326839 0.000000 9 Br 3.826729 4.664803 3.478897 0.000000 10 H 2.470634 3.886279 3.865148 2.485346 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3062095 0.9528774 0.7119035 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4010716146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000212 0.000233 0.000023 Rot= 1.000000 -0.000020 0.000152 0.000064 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.667600032216E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=9.41D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.96D-03 Max=1.35D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.69D-04 Max=3.63D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.26D-04 Max=7.03D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.62D-05 Max=2.48D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.76D-06 Max=3.41D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.84D-06 Max=9.94D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.06D-07 Max=3.31D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=7.00D-08 Max=4.30D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.30D-08 Max=6.54D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.44D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402352 0.000335017 0.000537208 2 6 -0.000111019 0.000105414 0.000412056 3 6 -0.000115726 0.000244718 -0.000335666 4 6 0.000545911 0.000116400 -0.000511624 5 1 0.000044274 0.000031448 0.000111170 6 1 -0.000042140 0.000045794 -0.000069739 7 1 0.000089269 -0.000012799 -0.000088352 8 35 0.002132899 -0.000852897 0.000709361 9 35 -0.002914995 0.000026613 -0.000804833 10 1 -0.000030825 -0.000039706 0.000040417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914995 RMS 0.000741281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 22 Maximum DWI gradient std dev = 0.015526574 at pt 71 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 7.06367 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334235 2.216437 -0.431650 2 6 0 0.622765 1.136287 0.598423 3 6 0 -0.929761 0.902425 0.616082 4 6 0 -0.998548 2.038181 -0.391463 5 1 0 1.020841 2.842039 -0.952990 6 1 0 -1.406093 1.070005 1.596418 7 1 0 -1.856161 2.462118 -0.860002 8 35 0 -1.635480 -0.769223 -0.078913 9 35 0 1.798641 -0.288133 0.002203 10 1 0 1.030173 1.489075 1.563190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520206 0.000000 3 C 2.102869 1.570140 0.000000 4 C 1.345252 2.102842 1.519810 0.000000 5 H 1.065177 2.339859 3.166850 2.244868 0.000000 6 H 2.907939 2.262002 1.102739 2.248362 3.940761 7 H 2.245369 3.167003 2.338736 1.065247 2.903469 8 Br 3.594213 3.031406 1.943055 2.895667 4.567413 9 Br 2.933528 1.940911 3.039483 3.659369 3.363828 10 H 2.234451 1.105086 2.254443 2.870174 2.856879 6 7 8 9 10 6 H 0.000000 7 H 2.859115 0.000000 8 Br 2.498422 3.331721 0.000000 9 Br 3.828365 4.654552 3.468604 0.000000 10 H 2.472270 3.892248 3.860326 2.487105 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3009126 0.9579894 0.7142354 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4219558761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000198 0.000233 0.000022 Rot= 1.000000 -0.000018 0.000146 0.000062 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.666587415495E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=9.42D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.96D-03 Max=1.35D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.70D-04 Max=3.51D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.26D-04 Max=6.85D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.63D-05 Max=2.56D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.77D-06 Max=3.55D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.85D-06 Max=1.01D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.07D-07 Max=3.48D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=6.99D-08 Max=4.18D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.30D-08 Max=6.36D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.41D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322120 0.000281472 0.000447049 2 6 -0.000100222 0.000099970 0.000344474 3 6 -0.000097354 0.000218593 -0.000276224 4 6 0.000462722 0.000106769 -0.000422121 5 1 0.000034357 0.000024841 0.000092874 6 1 -0.000034785 0.000038292 -0.000060438 7 1 0.000077287 -0.000010731 -0.000072001 8 35 0.002009873 -0.000695010 0.000592521 9 35 -0.002647839 -0.000031873 -0.000678261 10 1 -0.000026157 -0.000032323 0.000032128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647839 RMS 0.000669214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 22 Maximum DWI gradient std dev = 0.016179710 at pt 71 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18119 NET REACTION COORDINATE UP TO THIS POINT = 7.24485 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340018 2.220868 -0.425105 2 6 0 0.621473 1.137671 0.603611 3 6 0 -0.931350 0.905542 0.612009 4 6 0 -0.992723 2.039749 -0.397741 5 1 0 1.030164 2.849011 -0.938662 6 1 0 -1.413706 1.077428 1.588785 7 1 0 -1.846589 2.461976 -0.874568 8 35 0 -1.630626 -0.770786 -0.077580 9 35 0 1.792360 -0.288285 0.000658 10 1 0 1.026706 1.484163 1.571179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520129 0.000000 3 C 2.102871 1.570100 0.000000 4 C 1.345270 2.102874 1.519798 0.000000 5 H 1.065178 2.339727 3.166889 2.244899 0.000000 6 H 2.904954 2.261891 1.102862 2.247125 3.936876 7 H 2.245307 3.167038 2.338816 1.065236 2.903379 8 Br 3.599196 3.029551 1.942832 2.899747 4.574297 9 Br 2.930259 1.941102 3.036045 3.651732 3.362423 10 H 2.235939 1.104743 2.255835 2.874615 2.856943 6 7 8 9 10 6 H 0.000000 7 H 2.858753 0.000000 8 Br 2.497943 3.336553 0.000000 9 Br 3.829645 4.644557 3.457710 0.000000 10 H 2.474137 3.897899 3.855466 2.488842 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2955300 0.9634281 0.7167338 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4448100542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000183 0.000234 0.000021 Rot= 1.000000 -0.000015 0.000139 0.000059 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.665707013474E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=9.42D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.97D-03 Max=1.34D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.71D-04 Max=3.38D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.26D-04 Max=6.66D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.64D-05 Max=2.59D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.78D-06 Max=3.64D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.86D-06 Max=1.03D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.09D-07 Max=3.51D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=6.99D-08 Max=4.09D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.30D-08 Max=6.12D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.41D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249671 0.000233358 0.000361766 2 6 -0.000087192 0.000094822 0.000280375 3 6 -0.000079361 0.000191917 -0.000220303 4 6 0.000381523 0.000096878 -0.000338359 5 1 0.000025615 0.000019289 0.000075490 6 1 -0.000027890 0.000031144 -0.000051102 7 1 0.000065156 -0.000008738 -0.000056895 8 35 0.001868530 -0.000550221 0.000481366 9 35 -0.002374636 -0.000083185 -0.000557046 10 1 -0.000021417 -0.000025264 0.000024708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002374636 RMS 0.000597391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 41 Maximum DWI gradient std dev = 0.016681154 at pt 71 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18117 NET REACTION COORDINATE UP TO THIS POINT = 7.42603 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345299 2.225139 -0.419029 2 6 0 0.620193 1.139217 0.608476 3 6 0 -0.932844 0.908709 0.608291 4 6 0 -0.987300 2.041405 -0.403530 5 1 0 1.038658 2.855559 -0.925414 6 1 0 -1.420919 1.084496 1.581633 7 1 0 -1.837602 2.462027 -0.888054 8 35 0 -1.625402 -0.772209 -0.076338 9 35 0 1.785840 -0.288600 -0.000801 10 1 0 1.023544 1.479858 1.578524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520052 0.000000 3 C 2.102860 1.570050 0.000000 4 C 1.345294 2.102886 1.519785 0.000000 5 H 1.065178 2.339607 3.166907 2.244931 0.000000 6 H 2.902281 2.261894 1.102957 2.246012 3.933379 7 H 2.245252 3.167046 2.338895 1.065223 2.903298 8 Br 3.603497 3.027410 1.942636 2.903558 4.580267 9 Br 2.927278 1.941292 3.032455 3.644368 3.361387 10 H 2.237337 1.104410 2.257215 2.878779 2.857007 6 7 8 9 10 6 H 0.000000 7 H 2.858420 0.000000 8 Br 2.497606 3.341286 0.000000 9 Br 3.830508 4.634922 3.446179 0.000000 10 H 2.476231 3.903181 3.850622 2.490544 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2900328 0.9692202 0.7194070 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4696531330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000166 0.000237 0.000021 Rot= 1.000000 -0.000012 0.000130 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.664952476594E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=9.43D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.97D-03 Max=1.33D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.72D-04 Max=3.25D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.27D-04 Max=6.46D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.64D-05 Max=2.61D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.78D-06 Max=3.72D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.87D-06 Max=1.04D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.10D-07 Max=3.49D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 29 RMS=6.98D-08 Max=4.02D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.30D-08 Max=5.80D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.42D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185695 0.000189846 0.000282477 2 6 -0.000073137 0.000088911 0.000220742 3 6 -0.000062916 0.000165165 -0.000168683 4 6 0.000303317 0.000086928 -0.000261362 5 1 0.000018190 0.000014665 0.000059201 6 1 -0.000021637 0.000024491 -0.000041898 7 1 0.000053059 -0.000006735 -0.000043235 8 35 0.001708425 -0.000418997 0.000377700 9 35 -0.002094209 -0.000125534 -0.000443183 10 1 -0.000016787 -0.000018741 0.000018242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094209 RMS 0.000525587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 41 Maximum DWI gradient std dev = 0.016916173 at pt 71 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18116 NET REACTION COORDINATE UP TO THIS POINT = 7.60718 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350002 2.229235 -0.413516 2 6 0 0.618948 1.140953 0.612951 3 6 0 -0.934229 0.911919 0.604997 4 6 0 -0.982383 2.043164 -0.408741 5 1 0 1.046215 2.861644 -0.913460 6 1 0 -1.427646 1.091130 1.575088 7 1 0 -1.829382 2.462306 -0.900255 8 35 0 -1.619789 -0.773468 -0.075208 9 35 0 1.779084 -0.289103 -0.002154 10 1 0 1.020769 1.476270 1.585123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519975 0.000000 3 C 2.102841 1.569994 0.000000 4 C 1.345323 2.102879 1.519770 0.000000 5 H 1.065175 2.339500 3.166907 2.244963 0.000000 6 H 2.899977 2.262021 1.103021 2.245041 3.930341 7 H 2.245205 3.167031 2.338970 1.065210 2.903222 8 Br 3.607042 3.024982 1.942473 2.907051 4.585224 9 Br 2.924641 1.941477 3.028722 3.637374 3.360772 10 H 2.238626 1.104091 2.258574 2.882617 2.857066 6 7 8 9 10 6 H 0.000000 7 H 2.858118 0.000000 8 Br 2.497423 3.345873 0.000000 9 Br 3.830909 4.625783 3.433990 0.000000 10 H 2.478542 3.908034 3.845851 2.492195 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2843982 0.9753865 0.7222599 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4964660553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000146 0.000239 0.000020 Rot= 1.000000 -0.000009 0.000119 0.000050 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.664316953770E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=9.43D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.97D-03 Max=1.32D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.73D-04 Max=3.12D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.27D-04 Max=6.39D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.65D-05 Max=2.63D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.79D-06 Max=3.78D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.88D-06 Max=1.05D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.11D-07 Max=3.45D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=6.97D-08 Max=3.95D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.30D-08 Max=5.69D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.54D-09 Max=1.43D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130859 0.000150629 0.000210490 2 6 -0.000058744 0.000081630 0.000166538 3 6 -0.000048448 0.000138588 -0.000122252 4 6 0.000229634 0.000076736 -0.000192309 5 1 0.000012150 0.000010901 0.000044260 6 1 -0.000016135 0.000018442 -0.000033007 7 1 0.000041260 -0.000004753 -0.000031238 8 35 0.001528289 -0.000302558 0.000283283 9 35 -0.001806453 -0.000156687 -0.000338550 10 1 -0.000012411 -0.000012929 0.000012784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806453 RMS 0.000453544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.016740766 at pt 71 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18114 NET REACTION COORDINATE UP TO THIS POINT = 7.78832 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354046 2.233134 -0.408674 2 6 0 0.617766 1.142898 0.616962 3 6 0 -0.935491 0.915161 0.602203 4 6 0 -0.978090 2.045040 -0.413277 5 1 0 1.052716 2.867214 -0.903032 6 1 0 -1.433795 1.097240 1.569292 7 1 0 -1.822126 2.462852 -0.910950 8 35 0 -1.613780 -0.774540 -0.074211 9 35 0 1.772112 -0.289818 -0.003379 10 1 0 1.018465 1.473514 1.590863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519899 0.000000 3 C 2.102815 1.569932 0.000000 4 C 1.345357 2.102857 1.519750 0.000000 5 H 1.065170 2.339408 3.166893 2.244995 0.000000 6 H 2.898099 2.262281 1.103051 2.244230 3.927840 7 H 2.245167 3.166996 2.339038 1.065196 2.903151 8 Br 3.609752 3.022265 1.942345 2.910172 4.589065 9 Br 2.922407 1.941652 3.024866 3.630866 3.360619 10 H 2.239782 1.103789 2.259901 2.886078 2.857111 6 7 8 9 10 6 H 0.000000 7 H 2.857848 0.000000 8 Br 2.497410 3.350261 0.000000 9 Br 3.830804 4.617296 3.421146 0.000000 10 H 2.481053 3.912392 3.841215 2.493778 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2786136 0.9819365 0.7252916 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5251661848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000123 0.000242 0.000020 Rot= 1.000000 -0.000006 0.000105 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663793337247E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=9.43D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.98D-03 Max=1.31D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.74D-04 Max=3.01D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.27D-04 Max=6.63D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.65D-05 Max=2.65D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.80D-06 Max=3.83D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.89D-06 Max=1.05D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.13D-07 Max=3.40D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=6.97D-08 Max=3.88D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.30D-08 Max=5.66D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.54D-09 Max=1.44D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085685 0.000115608 0.000147240 2 6 -0.000044586 0.000072612 0.000118715 3 6 -0.000036069 0.000112365 -0.000081998 4 6 0.000162496 0.000066013 -0.000132446 5 1 0.000007490 0.000007929 0.000030985 6 1 -0.000011453 0.000013097 -0.000024659 7 1 0.000030117 -0.000002887 -0.000021095 8 35 0.001326649 -0.000202548 0.000199964 9 35 -0.001511896 -0.000174190 -0.000245056 10 1 -0.000008433 -0.000008000 0.000008351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511896 RMS 0.000380941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.016003572 at pt 71 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18112 NET REACTION COORDINATE UP TO THIS POINT = 7.96944 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357352 2.236808 -0.404606 2 6 0 0.616672 1.145064 0.620437 3 6 0 -0.936616 0.918416 0.599981 4 6 0 -0.974535 2.047039 -0.417043 5 1 0 1.058048 2.872212 -0.894363 6 1 0 -1.439269 1.102734 1.564384 7 1 0 -1.816035 2.463696 -0.919921 8 35 0 -1.607385 -0.775403 -0.073369 9 35 0 1.764957 -0.290765 -0.004452 10 1 0 1.016715 1.471691 1.595634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519824 0.000000 3 C 2.102785 1.569869 0.000000 4 C 1.345396 2.102822 1.519725 0.000000 5 H 1.065164 2.339332 3.166870 2.245026 0.000000 6 H 2.896704 2.262680 1.103044 2.243600 3.925950 7 H 2.245137 3.166947 2.339096 1.065182 2.903083 8 Br 3.611554 3.019269 1.942255 2.912866 4.591695 9 Br 2.920633 1.941816 3.020919 3.624966 3.360965 10 H 2.240786 1.103508 2.261181 2.889112 2.857140 6 7 8 9 10 6 H 0.000000 7 H 2.857611 0.000000 8 Br 2.497578 3.354392 0.000000 9 Br 3.830163 4.609625 3.407685 0.000000 10 H 2.483740 3.916192 3.836783 2.495273 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2726814 0.9888617 0.7284924 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5555813131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000097 0.000245 0.000019 Rot= 1.000000 -0.000003 0.000089 0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663374724999E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=9.44D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.98D-03 Max=1.29D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.74D-04 Max=2.90D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.28D-04 Max=6.80D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.65D-05 Max=2.66D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.81D-06 Max=3.87D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.90D-06 Max=1.06D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.14D-07 Max=3.35D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=6.97D-08 Max=3.83D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.31D-08 Max=5.65D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.55D-09 Max=1.46D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050392 0.000084704 0.000094149 2 6 -0.000031234 0.000061604 0.000078176 3 6 -0.000025734 0.000086761 -0.000048937 4 6 0.000104259 0.000054491 -0.000082944 5 1 0.000004123 0.000005634 0.000019731 6 1 -0.000007608 0.000008539 -0.000017147 7 1 0.000020095 -0.000001271 -0.000012943 8 35 0.001102255 -0.000120757 0.000129598 9 35 -0.001211531 -0.000175582 -0.000164593 10 1 -0.000005018 -0.000004123 0.000004909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211531 RMS 0.000307373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 11 Maximum DWI gradient std dev = 0.014601589 at pt 94 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18110 NET REACTION COORDINATE UP TO THIS POINT = 8.15054 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359854 2.240227 -0.401400 2 6 0 0.615693 1.147451 0.623310 3 6 0 -0.937591 0.921660 0.598393 4 6 0 -0.971820 2.049161 -0.419959 5 1 0 1.062118 2.876588 -0.887644 6 1 0 -1.443983 1.107530 1.560489 7 1 0 -1.811286 2.464858 -0.926987 8 35 0 -1.600638 -0.776035 -0.072700 9 35 0 1.757675 -0.291953 -0.005353 10 1 0 1.015590 1.470880 1.599343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519751 0.000000 3 C 2.102753 1.569806 0.000000 4 C 1.345439 2.102781 1.519695 0.000000 5 H 1.065158 2.339272 3.166841 2.245054 0.000000 6 H 2.895832 2.263219 1.103000 2.243164 3.924724 7 H 2.245117 3.166892 2.339142 1.065169 2.903019 8 Br 3.612397 3.016016 1.942207 2.915087 4.593044 9 Br 2.919365 1.941965 3.016923 3.619787 3.361828 10 H 2.241619 1.103252 2.262401 2.891676 2.857146 6 7 8 9 10 6 H 0.000000 7 H 2.857409 0.000000 8 Br 2.497933 3.358208 0.000000 9 Br 3.828972 4.602923 3.393691 0.000000 10 H 2.486570 3.919383 3.832623 2.496662 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2666215 0.9961318 0.7318425 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5874378476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000067 0.000246 0.000019 Rot= 1.000000 0.000001 0.000070 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663055100104E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=9.44D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.98D-03 Max=1.27D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.75D-04 Max=2.82D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.28D-04 Max=6.90D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.66D-05 Max=2.68D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.81D-06 Max=3.90D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.90D-06 Max=1.06D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.15D-07 Max=3.30D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=6.96D-08 Max=3.78D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.31D-08 Max=5.64D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.55D-09 Max=1.50D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024806 0.000057768 0.000052434 2 6 -0.000019325 0.000048492 0.000045652 3 6 -0.000017324 0.000062075 -0.000023959 4 6 0.000057367 0.000041981 -0.000044716 5 1 0.000001881 0.000003849 0.000010836 6 1 -0.000004576 0.000004825 -0.000010800 7 1 0.000011711 -0.000000066 -0.000006826 8 35 0.000854417 -0.000058726 0.000073839 9 35 -0.000906617 -0.000158755 -0.000098824 10 1 -0.000002339 -0.000001444 0.000002364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906617 RMS 0.000232353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 17 Maximum DWI gradient std dev = 0.012617951 at pt 141 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18109 NET REACTION COORDINATE UP TO THIS POINT = 8.33163 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361514 2.243367 -0.399112 2 6 0 0.614851 1.150048 0.625538 3 6 0 -0.938407 0.924864 0.597475 4 6 0 -0.970010 2.051394 -0.421979 5 1 0 1.064872 2.880308 -0.882995 6 1 0 -1.447872 1.111568 1.557693 7 1 0 -1.807999 2.466340 -0.932034 8 35 0 -1.593594 -0.776425 -0.072218 9 35 0 1.750334 -0.293382 -0.006068 10 1 0 1.015135 1.471113 1.601935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519682 0.000000 3 C 2.102720 1.569747 0.000000 4 C 1.345487 2.102736 1.519657 0.000000 5 H 1.065152 2.339229 3.166810 2.245080 0.000000 6 H 2.895502 2.263894 1.102919 2.242928 3.924192 7 H 2.245108 3.166836 2.339174 1.065157 2.902957 8 Br 3.612265 3.012539 1.942201 2.916805 4.593093 9 Br 2.918630 1.942097 3.012925 3.615416 3.363208 10 H 2.242272 1.103024 2.263549 2.893744 2.857128 6 7 8 9 10 6 H 0.000000 7 H 2.857243 0.000000 8 Br 2.498472 3.361664 0.000000 9 Br 3.827238 4.597305 3.379284 0.000000 10 H 2.489505 3.921933 3.828796 2.497926 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2604713 1.0036942 0.7353122 Standard basis: VSTO-6G (5D, 7F) 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6203775325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_TS_pm6_IRC.chk" B after Tr= 0.000037 0.000246 0.000018 Rot= 1.000000 0.000004 0.000051 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.662830114968E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.44D-02 Max=9.44D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=1.99D-03 Max=1.26D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.76D-04 Max=2.83D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.28D-04 Max=6.95D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.66D-05 Max=2.69D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=6.82D-06 Max=3.93D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.91D-06 Max=1.06D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=5.16D-07 Max=3.27D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 28 RMS=6.96D-08 Max=3.76D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 5 RMS=1.31D-08 Max=5.63D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=1.52D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008397 0.000034540 0.000022864 2 6 -0.000009442 0.000033261 0.000021575 3 6 -0.000010669 0.000038615 -0.000007662 4 6 0.000023850 0.000028382 -0.000018236 5 1 0.000000553 0.000002393 0.000004553 6 1 -0.000002291 0.000001969 -0.000005930 7 1 0.000005435 0.000000579 -0.000002694 8 35 0.000583136 -0.000017410 0.000033827 9 35 -0.000598424 -0.000122272 -0.000048896 10 1 -0.000000545 -0.000000058 0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598424 RMS 0.000155336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 29 Maximum DWI gradient std dev = 0.010514275 at pt 188 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.18109 NET REACTION COORDINATE UP TO THIS POINT = 8.51272 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000986 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.127468 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.06118 -8.51272 2 -0.06116 -8.33163 3 -0.06113 -8.15054 4 -0.06109 -7.96944 5 -0.06104 -7.78832 6 -0.06097 -7.60718 7 -0.06090 -7.42603 8 -0.06081 -7.24485 9 -0.06071 -7.06367 10 -0.06059 -6.88247 11 -0.06046 -6.70127 12 -0.06032 -6.52008 13 -0.06016 -6.33890 14 -0.05998 -6.15777 15 -0.05979 -5.97676 16 -0.05957 -5.79593 17 -0.05931 -5.61521 18 -0.05900 -5.43442 19 -0.05861 -5.25347 20 -0.05814 -5.07241 21 -0.05758 -4.89127 22 -0.05691 -4.71009 23 -0.05613 -4.52890 24 -0.05524 -4.34769 25 -0.05424 -4.16648 26 -0.05312 -3.98528 27 -0.05188 -3.80408 28 -0.05052 -3.62293 29 -0.04903 -3.44185 30 -0.04737 -3.26089 31 -0.04550 -3.07999 32 -0.04336 -2.89905 33 -0.04090 -2.71801 34 -0.03812 -2.53689 35 -0.03504 -2.35572 36 -0.03172 -2.17453 37 -0.02822 -1.99333 38 -0.02461 -1.81212 39 -0.02095 -1.63091 40 -0.01734 -1.44970 41 -0.01385 -1.26848 42 -0.01057 -1.08727 43 -0.00758 -0.90606 44 -0.00498 -0.72485 45 -0.00285 -0.54364 46 -0.00127 -0.36244 47 -0.00031 -0.18125 48 0.00000 0.00000 49 -0.00032 0.18124 50 -0.00121 0.36243 51 -0.00259 0.54364 52 -0.00437 0.72485 53 -0.00645 0.90605 54 -0.00873 1.08726 55 -0.01113 1.26846 56 -0.01361 1.44966 57 -0.01610 1.63086 58 -0.01858 1.81206 59 -0.02102 1.99326 60 -0.02340 2.17447 61 -0.02571 2.35567 62 -0.02793 2.53687 63 -0.03007 2.71808 64 -0.03212 2.89928 65 -0.03408 3.08049 66 -0.03595 3.26170 67 -0.03772 3.44290 68 -0.03940 3.62411 69 -0.04100 3.80532 70 -0.04250 3.98652 71 -0.04393 4.16773 72 -0.04527 4.34893 73 -0.04653 4.53014 74 -0.04772 4.71134 75 -0.04884 4.89254 76 -0.04990 5.07374 77 -0.05089 5.25494 78 -0.05182 5.43614 79 -0.05269 5.61733 80 -0.05352 5.79853 81 -0.05429 5.97973 82 -0.05502 6.16092 83 -0.05570 6.34212 84 -0.05635 6.52331 85 -0.05695 6.70450 86 -0.05753 6.88569 87 -0.05807 7.06688 88 -0.05858 7.24806 89 -0.05906 7.42925 90 -0.05952 7.61043 91 -0.05995 7.79162 92 -0.06037 7.97280 93 -0.06077 8.15399 94 -0.06115 8.33518 95 -0.06152 8.51637 96 -0.06188 8.69757 97 -0.06222 8.87877 98 -0.06256 9.05997 99 -0.06288 9.24118 100 -0.06320 9.42239 101 -0.06351 9.60361 102 -0.06381 9.78482 103 -0.06410 9.96604 104 -0.06439 10.14726 105 -0.06467 10.32848 106 -0.06494 10.50970 107 -0.06521 10.69092 108 -0.06547 10.87214 109 -0.06572 11.05336 110 -0.06597 11.23458 111 -0.06621 11.41581 112 -0.06645 11.59703 113 -0.06668 11.77825 114 -0.06691 11.95947 115 -0.06713 12.14070 116 -0.06735 12.32192 117 -0.06756 12.50314 118 -0.06777 12.68437 119 -0.06797 12.86559 120 -0.06817 13.04682 121 -0.06836 13.22804 122 -0.06855 13.40927 123 -0.06874 13.59049 124 -0.06892 13.77172 125 -0.06910 13.95294 126 -0.06927 14.13417 127 -0.06944 14.31539 128 -0.06961 14.49662 129 -0.06977 14.67785 130 -0.06993 14.85907 131 -0.07009 15.04030 132 -0.07024 15.22153 133 -0.07038 15.40275 134 -0.07053 15.58398 135 -0.07067 15.76521 136 -0.07081 15.94643 137 -0.07094 16.12766 138 -0.07107 16.30889 139 -0.07120 16.49011 140 -0.07132 16.67134 141 -0.07144 16.85257 142 -0.07155 17.03379 143 -0.07167 17.21502 144 -0.07178 17.39625 145 -0.07188 17.57748 146 -0.07198 17.75870 147 -0.07208 17.93993 148 -0.07218 18.12116 149 -0.07227 18.30239 150 -0.07235 18.48361 151 -0.07244 18.66484 152 -0.07252 18.84607 153 -0.07260 19.02730 154 -0.07267 19.20853 155 -0.07274 19.38975 156 -0.07280 19.57098 157 -0.07287 19.75221 158 -0.07293 19.93344 159 -0.07298 20.11467 160 -0.07303 20.29589 161 -0.07308 20.47712 162 -0.07313 20.65835 163 -0.07317 20.83958 164 -0.07320 21.02081 165 -0.07324 21.20204 166 -0.07327 21.38327 167 -0.07329 21.56450 -------------------------------------------------------------------------- Total number of points: 166 Total number of gradient calculations: 167 Total number of Hessian calculations: 167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361514 2.243367 -0.399112 2 6 0 0.614851 1.150048 0.625538 3 6 0 -0.938407 0.924864 0.597475 4 6 0 -0.970010 2.051394 -0.421979 5 1 0 1.064872 2.880308 -0.882995 6 1 0 -1.447872 1.111568 1.557693 7 1 0 -1.807999 2.466340 -0.932034 8 35 0 -1.593594 -0.776425 -0.072218 9 35 0 1.750334 -0.293382 -0.006068 10 1 0 1.015135 1.471113 1.601935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519682 0.000000 3 C 2.102720 1.569747 0.000000 4 C 1.345487 2.102736 1.519657 0.000000 5 H 1.065152 2.339229 3.166810 2.245080 0.000000 6 H 2.895502 2.263894 1.102919 2.242928 3.924192 7 H 2.245108 3.166836 2.339174 1.065157 2.902957 8 Br 3.612265 3.012539 1.942201 2.916805 4.593093 9 Br 2.918630 1.942097 3.012925 3.615416 3.363208 10 H 2.242272 1.103024 2.263549 2.893744 2.857128 6 7 8 9 10 6 H 0.000000 7 H 2.857243 0.000000 8 Br 2.498472 3.361664 0.000000 9 Br 3.827238 4.597305 3.379284 0.000000 10 H 2.489505 3.921933 3.828796 2.497926 0.000000 Symmetry turned off by external request. Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2604713 1.0036942 0.7353122 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15910 -0.97806 -0.97663 -0.86816 -0.84978 Alpha occ. eigenvalues -- -0.68956 -0.65021 -0.59365 -0.56173 -0.49539 Alpha occ. eigenvalues -- -0.49410 -0.45925 -0.41323 -0.40428 -0.39028 Alpha occ. eigenvalues -- -0.38712 -0.38102 Alpha virt. eigenvalues -- -0.02037 -0.01913 0.02638 0.07638 0.09193 Alpha virt. eigenvalues -- 0.12149 0.17072 0.17557 0.18346 0.20391 Alpha virt. eigenvalues -- 0.20416 4.11093 4.11191 4.11627 4.15948 Alpha virt. eigenvalues -- 4.16367 4.18856 4.19252 4.23986 4.24793 Alpha virt. eigenvalues -- 4.25059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148608 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085248 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.085103 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148808 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825337 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829313 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Br 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 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.825314 0.000000 0.000000 0.000000 8 Br 0.000000 7.111510 0.000000 0.000000 9 Br 0.000000 0.000000 7.111459 0.000000 10 H 0.000000 0.000000 0.000000 0.829299 Mulliken charges: 1 1 C -0.148608 2 C -0.085248 3 C -0.085103 4 C -0.148808 5 H 0.174663 6 H 0.170687 7 H 0.174686 8 Br -0.111510 9 Br -0.111459 10 H 0.170701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026055 2 C 0.085453 3 C 0.085584 4 C 0.025878 8 Br -0.111510 9 Br -0.111459 APT charges: 1 1 C -0.148608 2 C -0.085248 3 C -0.085103 4 C -0.148808 5 H 0.174663 6 H 0.170687 7 H 0.174686 8 Br -0.111510 9 Br -0.111459 10 H 0.170701 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026055 2 C 0.085453 3 C 0.085584 4 C 0.025878 8 Br -0.111510 9 Br -0.111459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3895 Y= 2.8869 Z= 0.8575 Tot= 3.0366 N-N= 1.326203775325D+02 E-N=-2.266775322895D+02 KE=-1.692756317381D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.119 0.227 49.194 -0.192 4.651 22.773 This type of calculation cannot be archived. MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 7 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:08:29 2018.