Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8604. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\xylylene electrocyclic IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70155 -1.43396 -0.13768 C 0.51487 -0.71443 0.03199 C 0.51487 0.71443 -0.03199 C -0.70155 1.43396 0.13768 C -1.86921 0.71267 0.09148 C -1.86921 -0.71267 -0.09148 H -0.68659 -2.51271 -0.25674 H -0.68659 2.51271 0.25674 H -2.8326 1.21235 0.17836 H -2.8326 -1.21235 -0.17836 C 1.85573 1.06244 -0.29081 H 2.40015 0.67418 -1.13855 H 2.32 1.92038 0.16739 C 1.85573 -1.06244 0.29081 H 2.40015 -0.67418 1.13855 H 2.32 -1.92038 -0.16739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701552 -1.433961 -0.137682 2 6 0 0.514869 -0.714428 0.031991 3 6 0 0.514869 0.714428 -0.031994 4 6 0 -0.701552 1.433961 0.137682 5 6 0 -1.869209 0.712670 0.091477 6 6 0 -1.869209 -0.712670 -0.091476 7 1 0 -0.686593 -2.512705 -0.256740 8 1 0 -0.686592 2.512705 0.256740 9 1 0 -2.832598 1.212353 0.178359 10 1 0 -2.832598 -1.212353 -0.178357 11 6 0 1.855733 1.062444 -0.290809 12 1 0 2.400149 0.674176 -1.138549 13 1 0 2.320001 1.920381 0.167391 14 6 0 1.855731 -1.062444 0.290811 15 1 0 2.400146 -0.674177 1.138552 16 1 0 2.320001 -1.920381 -0.167389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423445 0.000000 3 C 2.471118 1.430288 0.000000 4 C 2.881111 2.471118 1.423446 0.000000 5 C 2.454376 2.779204 2.387274 1.373251 0.000000 6 C 1.373251 2.387274 2.779204 2.454376 1.437034 7 H 1.085397 2.181897 3.450856 3.966354 3.452952 8 H 3.966354 3.450856 2.181897 1.085397 2.160097 9 H 3.412362 3.865158 3.390828 2.142924 1.088738 10 H 2.142924 3.390827 3.865157 3.412362 2.169480 11 C 3.577037 2.249309 1.409261 2.619415 3.760808 12 H 3.881562 2.617760 2.186405 3.438981 4.443182 13 H 4.524872 3.196725 2.180041 3.060600 4.360483 14 C 2.619414 1.409260 2.249308 3.577035 4.131094 15 H 3.438979 2.186405 2.617761 3.881561 4.609458 16 H 3.060600 2.180040 3.196725 4.524871 4.954740 6 7 8 9 10 6 C 0.000000 7 H 2.160097 0.000000 8 H 3.452953 5.051575 0.000000 9 H 2.169480 4.320961 2.510458 0.000000 10 H 1.088738 2.510457 4.320961 2.450805 0.000000 11 C 4.131096 4.387057 2.977664 4.714132 5.212273 12 H 4.609460 4.523469 3.854217 5.422686 5.644697 13 H 4.954740 5.373244 3.065686 5.201029 6.040103 14 C 3.760806 2.977664 4.387056 5.212272 4.714130 15 H 4.443179 3.854216 4.523468 5.644694 5.422683 16 H 4.360483 3.065687 5.373243 6.040103 5.201029 11 12 13 14 15 11 C 0.000000 12 H 1.079724 0.000000 13 H 1.077751 1.806912 0.000000 14 C 2.203050 2.314154 3.021262 0.000000 15 H 2.314154 2.646364 2.771517 1.079724 0.000000 16 H 3.021262 2.771516 3.855325 1.077752 1.806912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8727891 2.1994182 1.4475301 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.6690718966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.148211888990 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0060 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=9.03D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.99D-03 Max=3.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.49D-04 Max=5.97D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.26D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.98D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.14D-06 Max=5.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-06 Max=1.57D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.58D-07 Max=3.65D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 36 RMS=8.41D-08 Max=8.96D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 12 RMS=2.00D-08 Max=1.40D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.64D-09 Max=2.58D-08 NDo= 51 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.10364 -1.02484 -0.95889 -0.86522 -0.84911 Alpha occ. eigenvalues -- -0.75493 -0.72134 -0.62534 -0.57927 -0.57431 Alpha occ. eigenvalues -- -0.55800 -0.52560 -0.51340 -0.49161 -0.46155 Alpha occ. eigenvalues -- -0.44855 -0.43456 -0.37047 -0.33891 -0.31209 Alpha virt. eigenvalues -- -0.02349 0.02281 0.03223 0.09687 0.14971 Alpha virt. eigenvalues -- 0.16491 0.17706 0.18150 0.18164 0.19785 Alpha virt. eigenvalues -- 0.20055 0.21472 0.21696 0.22080 0.22230 Alpha virt. eigenvalues -- 0.22759 0.22878 0.22989 0.23377 0.23659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155206 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.997986 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.997986 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155206 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144019 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144019 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849218 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849218 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856491 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.300807 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839067 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.857206 0.000000 0.000000 0.000000 14 C 0.000000 4.300807 0.000000 0.000000 15 H 0.000000 0.000000 0.839067 0.000000 16 H 0.000000 0.000000 0.000000 0.857206 Mulliken charges: 1 1 C -0.155206 2 C 0.002014 3 C 0.002014 4 C -0.155206 5 C -0.144019 6 C -0.144019 7 H 0.150782 8 H 0.150782 9 H 0.143509 10 H 0.143509 11 C -0.300807 12 H 0.160933 13 H 0.142794 14 C -0.300807 15 H 0.160933 16 H 0.142794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004424 2 C 0.002014 3 C 0.002014 4 C -0.004424 5 C -0.000509 6 C -0.000510 11 C 0.002920 14 C 0.002920 APT charges: 1 1 C -0.155206 2 C 0.002014 3 C 0.002014 4 C -0.155206 5 C -0.144019 6 C -0.144019 7 H 0.150782 8 H 0.150782 9 H 0.143509 10 H 0.143509 11 C -0.300807 12 H 0.160933 13 H 0.142794 14 C -0.300807 15 H 0.160933 16 H 0.142794 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004424 2 C 0.002014 3 C 0.002014 4 C -0.004424 5 C -0.000509 6 C -0.000510 11 C 0.002920 14 C 0.002920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5010 Y= 0.0000 Z= 0.0000 Tot= 0.5010 N-N= 1.886690718966D+02 E-N=-3.271878640713D+02 KE=-2.483059143869D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.628 0.000 84.863 0.000 -1.505 13.717 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018682 -0.000003801 0.000005579 2 6 -0.000022875 -0.000025758 -0.000009085 3 6 -0.000022214 0.000026158 0.000009440 4 6 0.000019050 0.000003685 -0.000005937 5 6 -0.000011696 -0.000014719 -0.000000935 6 6 -0.000011703 0.000014767 0.000000936 7 1 -0.000000125 -0.000000220 0.000000458 8 1 -0.000000191 0.000000188 -0.000000412 9 1 -0.000000006 -0.000000073 0.000000702 10 1 -0.000000040 0.000000047 -0.000000677 11 6 0.000013010 0.000003687 -0.000017250 12 1 0.000000533 0.000009090 -0.000004979 13 1 0.000001518 -0.000002828 0.000005584 14 6 0.000014267 -0.000004259 0.000016941 15 1 0.000000443 -0.000009001 0.000005011 16 1 0.000001347 0.000003037 -0.000005377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026158 RMS 0.000010546 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 0.1483 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 -0.677664 -1.433907 -0.136487 2 6 0 0.533595 -0.713020 0.032208 3 6 0 0.533595 0.713020 -0.032211 4 6 0 -0.677664 1.433907 0.136487 5 6 0 -1.847390 0.711148 0.091425 6 6 0 -1.847390 -0.711148 -0.091424 7 1 0 -0.663949 -2.512619 -0.254979 8 1 0 -0.663948 2.512619 0.254979 9 1 0 -2.809780 1.212589 0.178898 10 1 0 -2.809780 -1.212589 -0.178897 11 6 0 1.883032 1.052303 -0.288708 12 1 0 2.412442 0.686536 -1.155974 13 1 0 2.352320 1.901130 0.182103 14 6 0 1.883030 -1.052303 0.288710 15 1 0 2.412439 -0.686537 1.155977 16 1 0 2.352320 -1.901130 -0.182101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419607 0.000000 3 C 2.467249 1.427494 0.000000 4 C 2.880775 2.467249 1.419607 0.000000 5 C 2.453866 2.775040 2.384193 1.375743 0.000000 6 C 1.375743 2.384193 2.775040 2.453866 1.434001 7 H 1.085287 2.180629 3.447968 3.965917 3.451550 8 H 3.965917 3.447968 2.180629 1.085287 2.161615 9 H 3.413111 3.861042 3.387077 2.143991 1.088710 10 H 2.143991 3.387077 3.861042 3.413111 2.167956 11 C 3.572335 2.245069 1.414879 2.623657 3.765227 12 H 3.883862 2.626899 2.189432 3.431876 4.438781 13 H 4.517164 3.188104 2.182956 3.066135 4.365987 14 C 2.623655 1.414878 2.245068 3.572333 4.130946 15 H 3.431874 2.189432 2.626900 3.883861 4.607921 16 H 3.066135 2.182956 3.188104 4.517164 4.953421 6 7 8 9 10 6 C 0.000000 7 H 2.161615 0.000000 8 H 3.451550 5.051046 0.000000 9 H 2.167956 4.320881 2.510071 0.000000 10 H 1.088710 2.510070 4.320881 2.451429 0.000000 11 C 4.130947 4.381429 2.985837 4.718774 5.211936 12 H 4.607923 4.528859 3.845718 5.415738 5.642070 13 H 4.953421 5.363776 3.078491 5.207819 6.039275 14 C 3.765225 2.985837 4.381427 5.211934 4.718772 15 H 4.438779 3.845717 4.528858 5.642068 5.415735 16 H 4.365987 3.078492 5.363776 6.039275 5.207819 11 12 13 14 15 11 C 0.000000 12 H 1.079913 0.000000 13 H 1.078147 1.808121 0.000000 14 C 2.182380 2.321842 2.992385 0.000000 15 H 2.321842 2.688948 2.765513 1.079913 0.000000 16 H 2.992384 2.765511 3.819662 1.078148 1.808121 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8930830 2.1956515 1.4491605 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.7163143735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.043225 0.000000 0.000000 Rot= 1.000000 -0.000190 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.147899614844 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0060 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.18D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.00D-03 Max=3.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.55D-04 Max=5.95D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.31D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.19D-05 Max=2.69D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.62D-06 Max=5.79D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.50D-06 Max=1.68D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.96D-07 Max=4.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 36 RMS=1.05D-07 Max=9.43D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 14 RMS=2.30D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.69D-09 Max=2.60D-08 NDo= 51 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 0.000773551 0.000014232 0.000782535 2 6 -0.002685137 0.000560417 0.000146828 3 6 -0.002684486 -0.000560022 -0.000146478 4 6 0.000773921 -0.000014351 -0.000782889 5 6 -0.000783964 -0.001082224 -0.000039679 6 6 -0.000783971 0.001082273 0.000039678 7 1 -0.000013316 0.000003947 0.000099649 8 1 -0.000013383 -0.000003979 -0.000099602 9 1 -0.000004722 0.000012573 0.000030059 10 1 -0.000004757 -0.000012600 -0.000030033 11 6 0.002907934 -0.006669629 0.001231352 12 1 -0.000663486 0.000827966 -0.000716295 13 1 0.000468184 -0.001108162 0.000710145 14 6 0.002909198 0.006669064 -0.001231659 15 1 -0.000663581 -0.000827879 0.000716326 16 1 0.000468016 0.001108374 -0.000709936 ------------------------------------------------------------------- Cartesian Forces: Max 0.006669629 RMS 0.001690668 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 = 0.000000618 at pt 49 Maximum DWI gradient std dev = 0.023530149 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14833 NET REACTION COORDINATE UP TO THIS POINT = 0.14833 # 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 -0.676527 -1.433885 -0.135277 2 6 0 0.529424 -0.711982 0.032435 3 6 0 0.529424 0.711983 -0.032438 4 6 0 -0.676527 1.433885 0.135276 5 6 0 -1.848552 0.709499 0.091370 6 6 0 -1.848552 -0.709499 -0.091369 7 1 0 -0.664287 -2.512582 -0.253119 8 1 0 -0.664287 2.512582 0.253119 9 1 0 -2.809852 1.212863 0.179447 10 1 0 -2.809852 -1.212863 -0.179445 11 6 0 1.887383 1.042004 -0.286607 12 1 0 2.401945 0.700324 -1.172162 13 1 0 2.361381 1.881840 0.196025 14 6 0 1.887382 -1.042005 0.286609 15 1 0 2.401941 -0.700324 1.172165 16 1 0 2.361381 -1.881841 -0.196022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415482 0.000000 3 C 2.463665 1.425442 0.000000 4 C 2.880504 2.463664 1.415482 0.000000 5 C 2.453386 2.771074 2.381199 1.378516 0.000000 6 C 1.378516 2.381198 2.771075 2.453386 1.430716 7 H 1.085184 2.179139 3.445499 3.965552 3.450067 8 H 3.965552 3.445499 2.179139 1.085184 2.163274 9 H 3.414000 3.857124 3.383274 2.145198 1.088682 10 H 2.145198 3.383273 3.857124 3.414000 2.166313 11 C 3.567431 2.241051 1.420412 2.627773 3.769700 12 H 3.886768 2.636664 2.192131 3.424105 4.434334 13 H 4.509178 3.179740 2.185595 3.071358 4.371370 14 C 2.627773 1.420412 2.241051 3.567431 4.130749 15 H 3.424103 2.192131 2.636664 3.886766 4.606779 16 H 3.071358 2.185595 3.179740 4.509177 4.951886 6 7 8 9 10 6 C 0.000000 7 H 2.163274 0.000000 8 H 3.450067 5.050599 0.000000 9 H 2.166313 4.320822 2.509611 0.000000 10 H 1.088682 2.509611 4.320822 2.452131 0.000000 11 C 4.130750 4.375755 2.994148 4.723390 5.211519 12 H 4.606782 4.535326 3.836337 5.408546 5.639911 13 H 4.951886 5.354190 3.091239 5.214351 6.038196 14 C 3.769700 2.994148 4.375754 5.211518 4.723389 15 H 4.434332 3.836336 4.535324 5.639907 5.408542 16 H 4.371370 3.091240 5.354189 6.038196 5.214351 11 12 13 14 15 11 C 0.000000 12 H 1.079688 0.000000 13 H 1.078393 1.808194 0.000000 14 C 2.161405 2.329913 2.963402 0.000000 15 H 2.329913 2.730876 2.760809 1.079688 0.000000 16 H 2.963402 2.760809 3.784045 1.078393 1.808194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9132848 2.1919520 1.4507396 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.7644159108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000062 0.000000 0.000000 Rot= 1.000000 -0.000196 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146958542248 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0059 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.28D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.97D-03 Max=3.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.56D-04 Max=5.87D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.33D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.32D-05 Max=2.69D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.19D-06 Max=6.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-06 Max=1.79D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=4.41D-07 Max=4.86D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 36 RMS=1.23D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 16 RMS=2.41D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.46D-09 Max=2.23D-08 NDo= 51 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 0.001484770 0.000006744 0.001561770 2 6 -0.005255137 0.001100789 0.000326759 3 6 -0.005255124 -0.001100807 -0.000326550 4 6 0.001484808 -0.000006726 -0.001561873 5 6 -0.001537545 -0.002139144 -0.000074306 6 6 -0.001537597 0.002139147 0.000074275 7 1 -0.000035746 0.000003928 0.000206043 8 1 -0.000035749 -0.000003928 -0.000206050 9 1 -0.000008432 0.000029625 0.000058082 10 1 -0.000008439 -0.000029621 -0.000058076 11 6 0.005621345 -0.013481458 0.002659374 12 1 -0.001221174 0.001580854 -0.001546023 13 1 0.000951852 -0.002154189 0.001443213 14 6 0.005621475 0.013481453 -0.002659447 15 1 -0.001221174 -0.001580843 0.001546014 16 1 0.000951867 0.002154175 -0.001443207 ------------------------------------------------------------------- Cartesian Forces: Max 0.013481458 RMS 0.003385045 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 = 0.000000748 at pt 17 Maximum DWI gradient std dev = 0.013389898 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14829 NET REACTION COORDINATE UP TO THIS POINT = 0.29662 # 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 -0.675369 -1.433889 -0.134066 2 6 0 0.525352 -0.711163 0.032685 3 6 0 0.525352 0.711163 -0.032688 4 6 0 -0.675368 1.433889 0.134066 5 6 0 -1.849744 0.707832 0.091311 6 6 0 -1.849745 -0.707832 -0.091310 7 1 0 -0.664666 -2.512579 -0.251191 8 1 0 -0.664665 2.512579 0.251192 9 1 0 -2.809931 1.213157 0.179976 10 1 0 -2.809932 -1.213157 -0.179974 11 6 0 1.891658 1.031524 -0.284458 12 1 0 2.391473 0.714528 -1.187391 13 1 0 2.370299 1.862402 0.209504 14 6 0 1.891657 -1.031524 0.284459 15 1 0 2.391470 -0.714528 1.187394 16 1 0 2.370299 -1.862402 -0.209501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411336 0.000000 3 C 2.460337 1.423828 0.000000 4 C 2.880286 2.460336 1.411336 0.000000 5 C 2.452942 2.767321 2.378333 1.381356 0.000000 6 C 1.381356 2.378333 2.767321 2.452942 1.427395 7 H 1.085083 2.177574 3.443312 3.965243 3.448590 8 H 3.965243 3.443312 2.177574 1.085083 2.164968 9 H 3.414943 3.853416 3.379547 2.146436 1.088656 10 H 2.146436 3.379547 3.853416 3.414943 2.164660 11 C 3.562374 2.237036 1.425767 2.631860 3.774132 12 H 3.889821 2.646430 2.194484 3.416028 4.429791 13 H 4.501074 3.171488 2.188113 3.076590 4.376730 14 C 2.631859 1.425767 2.237036 3.562373 4.130466 15 H 3.416026 2.194484 2.646430 3.889819 4.605693 16 H 3.076590 2.188113 3.171488 4.501074 4.950289 6 7 8 9 10 6 C 0.000000 7 H 2.164968 0.000000 8 H 3.448590 5.050208 0.000000 9 H 2.164660 4.320784 2.509130 0.000000 10 H 1.088656 2.509130 4.320784 2.452868 0.000000 11 C 4.130468 4.369962 3.002538 4.727963 5.210994 12 H 4.605696 4.542101 3.826551 5.401197 5.637861 13 H 4.950289 5.344503 3.104106 5.220841 6.037014 14 C 3.774131 3.002538 4.369961 5.210993 4.727962 15 H 4.429789 3.826549 4.542098 5.637857 5.401194 16 H 4.376730 3.104107 5.344503 6.037014 5.220841 11 12 13 14 15 11 C 0.000000 12 H 1.079625 0.000000 13 H 1.078635 1.808142 0.000000 14 C 2.140055 2.337704 2.934199 0.000000 15 H 2.337703 2.771607 2.756318 1.079625 0.000000 16 H 2.934199 2.756318 3.748297 1.078635 1.808142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9335701 2.1883077 1.4522932 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.8132812330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000067 0.000000 0.000000 Rot= 1.000000 -0.000198 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.145405345844 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0059 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.92D-03 Max=3.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.51D-04 Max=5.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.33D-04 Max=1.15D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-05 Max=2.69D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.48D-06 Max=6.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.64D-06 Max=1.88D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=4.82D-07 Max=5.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 38 RMS=1.32D-07 Max=9.83D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 16 RMS=2.42D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=2.08D-08 NDo= 51 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 0.002199922 -0.000050747 0.002305041 2 6 -0.007558030 0.001250157 0.000505424 3 6 -0.007558037 -0.001250190 -0.000505246 4 6 0.002199948 0.000050766 -0.002305120 5 6 -0.002306698 -0.003173190 -0.000111986 6 6 -0.002306734 0.003173196 0.000111960 7 1 -0.000063646 -0.000001749 0.000315500 8 1 -0.000063647 0.000001751 -0.000315509 9 1 -0.000013380 0.000048644 0.000083418 10 1 -0.000013385 -0.000048640 -0.000083416 11 6 0.008078248 -0.020188287 0.004061422 12 1 -0.001730556 0.002349281 -0.002218979 13 1 0.001394097 -0.003164777 0.002088024 14 6 0.008078346 0.020188288 -0.004061481 15 1 -0.001730556 -0.002349277 0.002218967 16 1 0.001394110 0.003164771 -0.002088018 ------------------------------------------------------------------- Cartesian Forces: Max 0.020188288 RMS 0.005015359 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 = 0.000001394 at pt 18 Maximum DWI gradient std dev = 0.007458476 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 0.44491 # 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 -0.674208 -1.433931 -0.132854 2 6 0 0.521409 -0.710582 0.032951 3 6 0 0.521409 0.710582 -0.032953 4 6 0 -0.674208 1.433931 0.132853 5 6 0 -1.850965 0.706161 0.091251 6 6 0 -1.850965 -0.706161 -0.091250 7 1 0 -0.665105 -2.512623 -0.249184 8 1 0 -0.665105 2.512622 0.249184 9 1 0 -2.810022 1.213476 0.180489 10 1 0 -2.810022 -1.213476 -0.180487 11 6 0 1.895836 1.020842 -0.282258 12 1 0 2.381127 0.729087 -1.201596 13 1 0 2.379078 1.842788 0.222574 14 6 0 1.895835 -1.020842 0.282259 15 1 0 2.381123 -0.729087 1.201599 16 1 0 2.379078 -1.842789 -0.222571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407205 0.000000 3 C 2.457319 1.422691 0.000000 4 C 2.880145 2.457319 1.407205 0.000000 5 C 2.452545 2.763823 2.375627 1.384246 0.000000 6 C 1.384246 2.375627 2.763823 2.452545 1.424065 7 H 1.084984 2.175952 3.441456 3.965012 3.447133 8 H 3.965012 3.441456 2.175952 1.084984 2.166681 9 H 3.415940 3.849961 3.375928 2.147690 1.088633 10 H 2.147690 3.375928 3.849961 3.415941 2.163017 11 C 3.557156 2.232988 1.430896 2.635922 3.778498 12 H 3.893061 2.656182 2.196501 3.407731 4.425221 13 H 4.492858 3.163319 2.190460 3.081844 4.382057 14 C 2.635921 1.430896 2.232988 3.557155 4.130077 15 H 3.407729 2.196501 2.656182 3.893059 4.604713 16 H 3.081845 2.190460 3.163319 4.492857 4.948625 6 7 8 9 10 6 C 0.000000 7 H 2.166681 0.000000 8 H 3.447133 5.049897 0.000000 9 H 2.163017 4.320775 2.508619 0.000000 10 H 1.088633 2.508619 4.320775 2.453650 0.000000 11 C 4.130078 4.364045 3.011023 4.732477 5.210339 12 H 4.604716 4.549209 3.816450 5.393776 5.635978 13 H 4.948625 5.334717 3.117119 5.227290 6.035724 14 C 3.778497 3.011022 4.364044 5.210338 4.732476 15 H 4.425218 3.816448 4.549207 5.635974 5.393773 16 H 4.382057 3.117120 5.334717 6.035724 5.227290 11 12 13 14 15 11 C 0.000000 12 H 1.079727 0.000000 13 H 1.078876 1.807925 0.000000 14 C 2.118290 2.345120 2.904731 0.000000 15 H 2.345120 2.810981 2.751915 1.079727 0.000000 16 H 2.904732 2.751916 3.712362 1.078876 1.807925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9539228 2.1847191 1.4538150 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.8627916741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000070 0.000000 0.000000 Rot= 1.000000 -0.000200 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.143286415844 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0058 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.30D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.84D-03 Max=3.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.44D-04 Max=5.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.30D-04 Max=1.10D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.51D-05 Max=2.74D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.46D-06 Max=6.78D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-06 Max=1.95D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=5.10D-07 Max=5.55D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 38 RMS=1.35D-07 Max=9.78D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 16 RMS=2.37D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=1.96D-08 NDo= 51 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 0.002804029 -0.000164597 0.002975315 2 6 -0.009408799 0.001082656 0.000681086 3 6 -0.009408808 -0.001082691 -0.000680927 4 6 0.002804048 0.000164615 -0.002975380 5 6 -0.003027826 -0.004073279 -0.000148674 6 6 -0.003027854 0.004073288 0.000148647 7 1 -0.000096495 -0.000013060 0.000423564 8 1 -0.000096495 0.000013062 -0.000423574 9 1 -0.000019879 0.000068447 0.000103880 10 1 -0.000019884 -0.000068444 -0.000103880 11 6 0.010140938 -0.026537926 0.005409931 12 1 -0.002170919 0.003062393 -0.002697784 13 1 0.001778911 -0.004098842 0.002625220 14 6 0.010141029 0.026537928 -0.005409979 15 1 -0.002170919 -0.003062390 0.002697771 16 1 0.001778923 0.004098838 -0.002625216 ------------------------------------------------------------------- Cartesian Forces: Max 0.026537928 RMS 0.006511160 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 = 0.000001803 at pt 14 Maximum DWI gradient std dev = 0.005186448 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 0.59321 # 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 -0.673074 -1.434017 -0.131641 2 6 0 0.517629 -0.710227 0.033229 3 6 0 0.517629 0.710227 -0.033231 4 6 0 -0.673073 1.434017 0.131641 5 6 0 -1.852205 0.704510 0.091189 6 6 0 -1.852206 -0.704510 -0.091188 7 1 0 -0.665613 -2.512719 -0.247093 8 1 0 -0.665613 2.512719 0.247093 9 1 0 -2.810128 1.213821 0.180983 10 1 0 -2.810129 -1.213821 -0.180981 11 6 0 1.899902 1.009935 -0.279994 12 1 0 2.370956 0.743849 -1.214700 13 1 0 2.387725 1.822984 0.235251 14 6 0 1.899901 -1.009935 0.279995 15 1 0 2.370952 -0.743849 1.214703 16 1 0 2.387726 -1.822984 -0.235248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403149 0.000000 3 C 2.454637 1.422009 0.000000 4 C 2.880093 2.454637 1.403149 0.000000 5 C 2.452204 2.760608 2.373106 1.387145 0.000000 6 C 1.387144 2.373105 2.760608 2.452204 1.420774 7 H 1.084888 2.174308 3.439939 3.964873 3.445721 8 H 3.964873 3.439939 2.174308 1.084888 2.168393 9 H 3.416985 3.846786 3.372457 2.148936 1.088612 10 H 2.148936 3.372457 3.846786 3.416985 2.161408 11 C 3.551776 2.228844 1.435756 2.639979 3.782773 12 H 3.896438 2.665799 2.198140 3.399276 4.420632 13 H 4.484546 3.155191 2.192617 3.087154 4.387340 14 C 2.639979 1.435756 2.228844 3.551775 4.129561 15 H 3.399275 2.198140 2.665799 3.896436 4.603812 16 H 3.087154 2.192617 3.155191 4.484546 4.946898 6 7 8 9 10 6 C 0.000000 7 H 2.168393 0.000000 8 H 3.445721 5.049677 0.000000 9 H 2.161408 4.320798 2.508078 0.000000 10 H 1.088612 2.508078 4.320798 2.454478 0.000000 11 C 4.129562 4.357986 3.019610 4.736925 5.209538 12 H 4.603815 4.556561 3.806112 5.386320 5.634242 13 H 4.946898 5.324833 3.130295 5.233709 6.034328 14 C 3.782772 3.019609 4.357985 5.209537 4.736924 15 H 4.420629 3.806110 4.556559 5.634239 5.386317 16 H 4.387340 3.130296 5.324833 6.034329 5.233710 11 12 13 14 15 11 C 0.000000 12 H 1.079986 0.000000 13 H 1.079119 1.807532 0.000000 14 C 2.096059 2.351970 2.874962 0.000000 15 H 2.351970 2.848726 2.747406 1.079986 0.000000 16 H 2.874962 2.747406 3.676201 1.079119 1.807532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9743768 2.1811911 1.4553055 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.9133060094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000072 0.000000 0.000000 Rot= 1.000000 -0.000201 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.140668744283 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0057 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.20D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.83D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.34D-04 Max=5.52D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.26D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.59D-05 Max=2.56D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.45D-06 Max=6.81D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-06 Max=1.95D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=5.19D-07 Max=5.60D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 38 RMS=1.34D-07 Max=9.81D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 14 RMS=2.30D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.72D-09 Max=1.76D-08 NDo= 51 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 0.003229826 -0.000333670 0.003552790 2 6 -0.010739270 0.000690270 0.000840973 3 6 -0.010739280 -0.000690305 -0.000840826 4 6 0.003229843 0.000333687 -0.003552844 5 6 -0.003658947 -0.004771599 -0.000182648 6 6 -0.003658969 0.004771610 0.000182620 7 1 -0.000133183 -0.000029569 0.000526062 8 1 -0.000133183 0.000029571 -0.000526072 9 1 -0.000028330 0.000087963 0.000118609 10 1 -0.000028334 -0.000087960 -0.000118610 11 6 0.011755816 -0.032347049 0.006684492 12 1 -0.002523322 0.003670260 -0.002976096 13 1 0.002097369 -0.004926461 0.003047848 14 6 0.011755904 0.032347052 -0.006684533 15 1 -0.002523322 -0.003670258 0.002976082 16 1 0.002097382 0.004926458 -0.003047846 ------------------------------------------------------------------- Cartesian Forces: Max 0.032347052 RMS 0.007831711 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 = 0.000001975 at pt 28 Maximum DWI gradient std dev = 0.003967825 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 0.74152 # 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 -0.671993 -1.434153 -0.130428 2 6 0 0.514034 -0.710075 0.033516 3 6 0 0.514034 0.710075 -0.033518 4 6 0 -0.671993 1.434153 0.130428 5 6 0 -1.853458 0.702901 0.091125 6 6 0 -1.853459 -0.702901 -0.091124 7 1 0 -0.666193 -2.512872 -0.244917 8 1 0 -0.666193 2.512872 0.244917 9 1 0 -2.810256 1.214189 0.181453 10 1 0 -2.810257 -1.214189 -0.181451 11 6 0 1.903849 0.998787 -0.277652 12 1 0 2.361013 0.758653 -1.226640 13 1 0 2.396245 1.802993 0.247547 14 6 0 1.903848 -0.998787 0.277654 15 1 0 2.361009 -0.758653 1.226642 16 1 0 2.396245 -1.802993 -0.247544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399223 0.000000 3 C 2.452298 1.421731 0.000000 4 C 2.880143 2.452298 1.399223 0.000000 5 C 2.451927 2.757687 2.370782 1.390013 0.000000 6 C 1.390013 2.370782 2.757688 2.451927 1.417566 7 H 1.084793 2.172680 3.438752 3.964836 3.444375 8 H 3.964836 3.438752 2.172680 1.084793 2.170080 9 H 3.418063 3.843902 3.369162 2.150153 1.088594 10 H 2.150153 3.369161 3.843903 3.418064 2.159860 11 C 3.546242 2.224550 1.440327 2.644056 3.786938 12 H 3.899898 2.675161 2.199370 3.390731 4.416037 13 H 4.476166 3.147068 2.194580 3.092546 4.392567 14 C 2.644055 1.440327 2.224550 3.546241 4.128908 15 H 3.390729 2.199370 2.675161 3.899896 4.602964 16 H 3.092546 2.194581 3.147068 4.476166 4.945117 6 7 8 9 10 6 C 0.000000 7 H 2.170080 0.000000 8 H 3.444375 5.049559 0.000000 9 H 2.159860 4.320855 2.507511 0.000000 10 H 1.088594 2.507511 4.320855 2.455345 0.000000 11 C 4.128909 4.351774 3.028307 4.741304 5.208580 12 H 4.602967 4.564059 3.795621 5.378872 5.632633 13 H 4.945117 5.314860 3.143638 5.240106 6.032834 14 C 3.786937 3.028307 4.351773 5.208579 4.741303 15 H 4.416034 3.795620 4.564057 5.632630 5.378869 16 H 4.392568 3.143638 5.314860 6.032834 5.240107 11 12 13 14 15 11 C 0.000000 12 H 1.080389 0.000000 13 H 1.079368 1.806963 0.000000 14 C 2.073323 2.358070 2.844878 0.000000 15 H 2.358070 2.884581 2.742608 1.080389 0.000000 16 H 2.844878 2.742608 3.639815 1.079368 1.806963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9949679 2.1777256 1.4567647 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.9651506389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000071 0.000000 0.000000 Rot= 1.000000 -0.000202 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137629017860 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0055 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.85D-03 Max=3.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.22D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.52D-05 Max=2.38D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.36D-06 Max=6.68D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.64D-06 Max=1.91D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=5.11D-07 Max=5.49D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 38 RMS=1.30D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 14 RMS=2.20D-08 Max=1.10D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.52D-08 NDo= 51 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 0.003450314 -0.000550084 0.004032329 2 6 -0.011565138 0.000176638 0.000972914 3 6 -0.011565147 -0.000176674 -0.000972778 4 6 0.003450327 0.000550101 -0.004032377 5 6 -0.004177467 -0.005239614 -0.000213803 6 6 -0.004177486 0.005239627 0.000213774 7 1 -0.000172222 -0.000050287 0.000619878 8 1 -0.000172221 0.000050289 -0.000619888 9 1 -0.000038734 0.000106071 0.000127529 10 1 -0.000038737 -0.000106068 -0.000127531 11 6 0.012935168 -0.037509825 0.007876569 12 1 -0.002779308 0.004144026 -0.003068565 13 1 0.002347345 -0.005630498 0.003359584 14 6 0.012935256 0.037509828 -0.007876605 15 1 -0.002779309 -0.004144026 0.003068552 16 1 0.002347358 0.005630496 -0.003359583 ------------------------------------------------------------------- Cartesian Forces: Max 0.037509828 RMS 0.008962314 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 = 0.000001972 at pt 19 Maximum DWI gradient std dev = 0.003200767 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 0.88982 # 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 -0.670989 -1.434343 -0.129215 2 6 0 0.510635 -0.710096 0.033807 3 6 0 0.510635 0.710096 -0.033809 4 6 0 -0.670988 1.434343 0.129214 5 6 0 -1.854716 0.701355 0.091059 6 6 0 -1.854716 -0.701355 -0.091058 7 1 0 -0.666849 -2.513086 -0.242660 8 1 0 -0.666848 2.513086 0.242660 9 1 0 -2.810410 1.214578 0.181896 10 1 0 -2.810411 -1.214578 -0.181894 11 6 0 1.907675 0.987390 -0.275220 12 1 0 2.351354 0.773342 -1.237369 13 1 0 2.404630 1.782838 0.259471 14 6 0 1.907674 -0.987390 0.275222 15 1 0 2.351351 -0.773342 1.237371 16 1 0 2.404631 -1.782838 -0.259468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395473 0.000000 3 C 2.450297 1.421800 0.000000 4 C 2.880303 2.450296 1.395473 0.000000 5 C 2.451721 2.755060 2.368661 1.392816 0.000000 6 C 1.392816 2.368660 2.755060 2.451721 1.414483 7 H 1.084700 2.171100 3.437875 3.964909 3.443113 8 H 3.964909 3.437875 2.171100 1.084700 2.171723 9 H 3.419166 3.841307 3.366062 2.151325 1.088578 10 H 2.151325 3.366062 3.841308 3.419166 2.158392 11 C 3.540567 2.220062 1.444608 2.648177 3.790984 12 H 3.903387 2.684161 2.200182 3.382163 4.411454 13 H 4.467747 3.138927 2.196362 3.098039 4.397726 14 C 2.648176 1.444608 2.220062 3.540566 4.128117 15 H 3.382161 2.200182 2.684161 3.903385 4.602147 16 H 3.098040 2.196362 3.138927 4.467747 4.943290 6 7 8 9 10 6 C 0.000000 7 H 2.171723 0.000000 8 H 3.443113 5.049548 0.000000 9 H 2.158392 4.320947 2.506925 0.000000 10 H 1.088578 2.506925 4.320947 2.456246 0.000000 11 C 4.128118 4.345407 3.037124 4.745619 5.207466 12 H 4.602150 4.571608 3.785068 5.371482 5.631134 13 H 4.943290 5.304817 3.157139 5.246483 6.031248 14 C 3.790983 3.037123 4.345406 5.207465 4.745618 15 H 4.411451 3.785067 4.571606 5.631130 5.371479 16 H 4.397727 3.157140 5.304816 6.031249 5.246484 11 12 13 14 15 11 C 0.000000 12 H 1.080924 0.000000 13 H 1.079628 1.806225 0.000000 14 C 2.050058 2.363251 2.814494 0.000000 15 H 2.363251 2.918316 2.737368 1.080924 0.000000 16 H 2.814494 2.737368 3.603241 1.079628 1.806225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0157272 2.1743224 1.4581914 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.0185810814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000070 0.000000 0.000000 Rot= 1.000000 -0.000202 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.134244980350 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.63D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.86D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.14D-04 Max=5.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.19D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.35D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.15D-06 Max=6.43D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.57D-06 Max=1.81D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=4.90D-07 Max=5.26D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 40 RMS=1.23D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 12 RMS=2.07D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=1.33D-08 NDo= 51 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 0.003470592 -0.000801569 0.004419042 2 6 -0.011953573 -0.000367778 0.001067755 3 6 -0.011953584 0.000367743 -0.001067626 4 6 0.003470604 0.000801583 -0.004419085 5 6 -0.004576783 -0.005480523 -0.000243332 6 6 -0.004576798 0.005480538 0.000243303 7 1 -0.000212014 -0.000073946 0.000703093 8 1 -0.000212013 0.000073948 -0.000703102 9 1 -0.000050949 0.000121852 0.000131084 10 1 -0.000050952 -0.000121849 -0.000131087 11 6 0.013730131 -0.041979834 0.008985523 12 1 -0.002938918 0.004472626 -0.003002357 13 1 0.002531473 -0.006204363 0.003570940 14 6 0.013730217 0.041979837 -0.008985554 15 1 -0.002938919 -0.004472628 0.003002343 16 1 0.002531486 0.006204362 -0.003570939 ------------------------------------------------------------------- Cartesian Forces: Max 0.041979837 RMS 0.009905543 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 = 0.000001868 at pt 19 Maximum DWI gradient std dev = 0.002672824 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 1.03812 # 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 -0.670078 -1.434589 -0.128000 2 6 0 0.507436 -0.710258 0.034097 3 6 0 0.507436 0.710258 -0.034099 4 6 0 -0.670078 1.434589 0.127999 5 6 0 -1.855970 0.699888 0.090990 6 6 0 -1.855970 -0.699887 -0.090990 7 1 0 -0.667580 -2.513361 -0.240325 8 1 0 -0.667580 2.513361 0.240325 9 1 0 -2.810594 1.214984 0.182310 10 1 0 -2.810594 -1.214984 -0.182308 11 6 0 1.911385 0.975741 -0.272686 12 1 0 2.342038 0.787768 -1.246859 13 1 0 2.412875 1.762555 0.271031 14 6 0 1.911384 -0.975741 0.272687 15 1 0 2.342034 -0.787768 1.246862 16 1 0 2.412875 -1.762556 -0.271028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391930 0.000000 3 C 2.448617 1.422153 0.000000 4 C 2.880575 2.448617 1.391930 0.000000 5 C 2.451588 2.752714 2.366737 1.395527 0.000000 6 C 1.395527 2.366737 2.752715 2.451588 1.411555 7 H 1.084607 2.169597 3.437283 3.965094 3.441948 8 H 3.965094 3.437283 2.169597 1.084607 2.173306 9 H 3.420283 3.838990 3.363169 2.152437 1.088563 10 H 2.152437 3.363168 3.838990 3.420283 2.157019 11 C 3.534767 2.215352 1.448612 2.652365 3.794907 12 H 3.906860 2.692711 2.200581 3.373640 4.406908 13 H 4.459322 3.130758 2.197983 3.103646 4.402808 14 C 2.652364 1.448612 2.215352 3.534766 4.127191 15 H 3.373639 2.200581 2.692711 3.906858 4.601347 16 H 3.103646 2.197983 3.130758 4.459322 4.941430 6 7 8 9 10 6 C 0.000000 7 H 2.173306 0.000000 8 H 3.441948 5.049649 0.000000 9 H 2.157019 4.321074 2.506324 0.000000 10 H 1.088563 2.506324 4.321074 2.457171 0.000000 11 C 4.127192 4.338887 3.046065 4.749878 5.206201 12 H 4.601350 4.579122 3.774544 5.364201 5.629733 13 H 4.941429 5.294728 3.170781 5.252840 6.029584 14 C 3.794907 3.046065 4.338887 5.206200 4.749877 15 H 4.406905 3.774543 4.579120 5.629730 5.364197 16 H 4.402808 3.170782 5.294728 6.029584 5.252841 11 12 13 14 15 11 C 0.000000 12 H 1.081577 0.000000 13 H 1.079906 1.805331 0.000000 14 C 2.026257 2.367372 2.783840 0.000000 15 H 2.367371 2.949738 2.731559 1.081577 0.000000 16 H 2.783840 2.731559 3.566544 1.079906 1.805331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0366794 2.1709793 1.4595836 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.0737781197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000067 0.000000 0.000000 Rot= 1.000000 -0.000202 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.130590156055 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.63D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.87D-03 Max=3.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.18D-04 Max=9.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.14D-05 Max=2.31D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.86D-06 Max=6.09D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.46D-06 Max=1.68D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=4.60D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 38 RMS=1.16D-07 Max=8.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 12 RMS=1.91D-08 Max=9.64D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=1.40D-08 NDo= 51 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 0.003316171 -0.001074091 0.004723508 2 6 -0.011992825 -0.000877670 0.001120191 3 6 -0.011992831 0.000877633 -0.001120070 4 6 0.003316179 0.001074109 -0.004723544 5 6 -0.004861378 -0.005518199 -0.000273170 6 6 -0.004861394 0.005518213 0.000273141 7 1 -0.000251060 -0.000099225 0.000774818 8 1 -0.000251059 0.000099226 -0.000774827 9 1 -0.000064689 0.000134653 0.000129939 10 1 -0.000064690 -0.000134650 -0.000129943 11 6 0.014206402 -0.045747554 0.010014233 12 1 -0.003007774 0.004657815 -0.002809757 13 1 0.002655109 -0.006648600 0.003695603 14 6 0.014206487 0.045747554 -0.010014259 15 1 -0.003007773 -0.004657815 0.002809744 16 1 0.002655124 0.006648600 -0.003695606 ------------------------------------------------------------------- Cartesian Forces: Max 0.045747554 RMS 0.010672552 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 = 0.000001720 at pt 29 Maximum DWI gradient std dev = 0.002321336 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 1.18642 # 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 -0.669273 -1.434891 -0.126782 2 6 0 0.504433 -0.710533 0.034379 3 6 0 0.504433 0.710534 -0.034381 4 6 0 -0.669273 1.434891 0.126781 5 6 0 -1.857217 0.698511 0.090918 6 6 0 -1.857217 -0.698511 -0.090917 7 1 0 -0.668387 -2.513698 -0.237916 8 1 0 -0.668386 2.513698 0.237915 9 1 0 -2.810810 1.215401 0.182693 10 1 0 -2.810811 -1.215401 -0.182691 11 6 0 1.914986 0.963847 -0.270037 12 1 0 2.333121 0.801794 -1.255101 13 1 0 2.420968 1.742193 0.282235 14 6 0 1.914985 -0.963847 0.270039 15 1 0 2.333117 -0.801794 1.255103 16 1 0 2.420968 -1.742194 -0.282232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388615 0.000000 3 C 2.447237 1.422729 0.000000 4 C 2.880962 2.447237 1.388616 0.000000 5 C 2.451531 2.750635 2.365002 1.398125 0.000000 6 C 1.398125 2.365002 2.750635 2.451531 1.408805 7 H 1.084516 2.168191 3.436946 3.965395 3.440891 8 H 3.965395 3.436946 2.168191 1.084516 2.174817 9 H 3.421404 3.836933 3.360484 2.153482 1.088549 10 H 2.153482 3.360484 3.836934 3.421404 2.155751 11 C 3.528861 2.210402 1.452363 2.656641 3.798711 12 H 3.910273 2.700739 2.200587 3.365230 4.402427 13 H 4.450927 3.122564 2.199471 3.109371 4.407804 14 C 2.656640 1.452363 2.210402 3.528860 4.126139 15 H 3.365229 2.200587 2.700739 3.910271 4.600559 16 H 3.109372 2.199471 3.122564 4.450927 4.939549 6 7 8 9 10 6 C 0.000000 7 H 2.174817 0.000000 8 H 3.440891 5.049864 0.000000 9 H 2.155751 4.321235 2.505714 0.000000 10 H 1.088549 2.505715 4.321235 2.458110 0.000000 11 C 4.126140 4.332224 3.055137 4.754092 5.204796 12 H 4.600562 4.586524 3.764141 5.357084 5.628425 13 H 4.939549 5.284627 3.184539 5.259175 6.027854 14 C 3.798710 3.055137 4.332223 5.204795 4.754091 15 H 4.402424 3.764139 4.586522 5.628422 5.357081 16 H 4.407805 3.184540 5.284626 6.027854 5.259176 11 12 13 14 15 11 C 0.000000 12 H 1.082335 0.000000 13 H 1.080206 1.804292 0.000000 14 C 2.001920 2.370311 2.752966 0.000000 15 H 2.370311 2.978695 2.725080 1.082335 0.000000 16 H 2.752966 2.725081 3.529812 1.080206 1.804292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0578411 2.1676927 1.4609384 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.1308512740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000062 0.000000 0.000000 Rot= 1.000000 -0.000200 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126731470869 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.17D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.86D-03 Max=3.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.98D-04 Max=5.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.18D-04 Max=9.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.92D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.51D-06 Max=5.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=4.22D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 32 RMS=1.07D-07 Max=7.89D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 10 RMS=1.76D-08 Max=9.08D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.14D-09 Max=1.42D-08 NDo= 51 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 0.003022442 -0.001353874 0.004958199 2 6 -0.011771468 -0.001313869 0.001128475 3 6 -0.011771477 0.001313834 -0.001128360 4 6 0.003022451 0.001353888 -0.004958231 5 6 -0.005042172 -0.005387122 -0.000305582 6 6 -0.005042185 0.005387138 0.000305552 7 1 -0.000288069 -0.000124894 0.000834939 8 1 -0.000288068 0.000124896 -0.000834947 9 1 -0.000079561 0.000144073 0.000124804 10 1 -0.000079563 -0.000144071 -0.000124808 11 6 0.014428717 -0.048821880 0.010965907 12 1 -0.002994651 0.004709556 -0.002523266 13 1 0.002724719 -0.006967990 0.003747803 14 6 0.014428802 0.048821880 -0.010965931 15 1 -0.002994649 -0.004709557 0.002523252 16 1 0.002724733 0.006967991 -0.003747805 ------------------------------------------------------------------- Cartesian Forces: Max 0.048821880 RMS 0.011276912 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 = 0.000001567 at pt 29 Maximum DWI gradient std dev = 0.002041522 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 1.33473 # 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 -0.668583 -1.435251 -0.125558 2 6 0 0.501617 -0.710894 0.034649 3 6 0 0.501617 0.710894 -0.034651 4 6 0 -0.668582 1.435251 0.125557 5 6 0 -1.858451 0.697232 0.090839 6 6 0 -1.858451 -0.697232 -0.090838 7 1 0 -0.669267 -2.514096 -0.235435 8 1 0 -0.669266 2.514096 0.235435 9 1 0 -2.811063 1.215826 0.183042 10 1 0 -2.811064 -1.215826 -0.183040 11 6 0 1.918485 0.951716 -0.267263 12 1 0 2.324659 0.815298 -1.262101 13 1 0 2.428896 1.721806 0.293093 14 6 0 1.918484 -0.951716 0.267264 15 1 0 2.324655 -0.815298 1.262103 16 1 0 2.428897 -1.721807 -0.293090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385541 0.000000 3 C 2.446134 1.423477 0.000000 4 C 2.881464 2.446133 1.385541 0.000000 5 C 2.451550 2.748799 2.363441 1.400594 0.000000 6 C 1.400594 2.363441 2.748800 2.451550 1.406250 7 H 1.084427 2.166899 3.436837 3.965811 3.439948 8 H 3.965811 3.436836 2.166899 1.084427 2.176249 9 H 3.422523 3.835117 3.358005 2.154455 1.088536 10 H 2.154455 3.358005 3.835117 3.422523 2.154593 11 C 3.522870 2.205208 1.455891 2.661021 3.802400 12 H 3.913591 2.708192 2.200231 3.356997 4.398044 13 H 4.442595 3.114359 2.200855 3.115214 4.412710 14 C 2.661020 1.455891 2.205208 3.522869 4.124973 15 H 3.356995 2.200231 2.708192 3.913589 4.599781 16 H 3.115214 2.200856 3.114359 4.442595 4.937662 6 7 8 9 10 6 C 0.000000 7 H 2.176249 0.000000 8 H 3.439948 5.050192 0.000000 9 H 2.154593 4.321427 2.505104 0.000000 10 H 1.088536 2.505104 4.321427 2.459054 0.000000 11 C 4.124973 4.325428 3.064342 4.758273 5.203265 12 H 4.599784 4.593746 3.753947 5.350187 5.627209 13 H 4.937662 5.274545 3.198384 5.265482 6.026074 14 C 3.802400 3.064342 4.325427 5.203264 4.758272 15 H 4.398042 3.753945 4.593744 5.627206 5.350184 16 H 4.412710 3.198385 5.274545 6.026074 5.265483 11 12 13 14 15 11 C 0.000000 12 H 1.083185 0.000000 13 H 1.080536 1.803122 0.000000 14 C 1.977062 2.371977 2.721931 0.000000 15 H 2.371977 3.005071 2.717857 1.083185 0.000000 16 H 2.721932 2.717858 3.493148 1.080536 1.803122 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0792205 2.1644581 1.4622521 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.1898484048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000056 0.000000 0.000000 Rot= 1.000000 -0.000198 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122728805742 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.65D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.85D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.91D-04 Max=5.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.18D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.70D-05 Max=2.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.15D-06 Max=5.28D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-06 Max=1.36D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.81D-07 Max=4.09D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 30 RMS=9.75D-08 Max=7.22D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 10 RMS=1.60D-08 Max=8.17D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.40D-08 NDo= 51 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 0.002627175 -0.001628602 0.005135269 2 6 -0.011367412 -0.001658553 0.001093832 3 6 -0.011367423 0.001658519 -0.001093725 4 6 0.002627185 0.001628616 -0.005135296 5 6 -0.005132963 -0.005125137 -0.000342808 6 6 -0.005132974 0.005125153 0.000342778 7 1 -0.000322020 -0.000149905 0.000883862 8 1 -0.000322019 0.000149906 -0.000883870 9 1 -0.000095173 0.000149992 0.000116330 10 1 -0.000095175 -0.000149989 -0.000116334 11 6 0.014453114 -0.051217892 0.011841777 12 1 -0.002909882 0.004642637 -0.002172799 13 1 0.002747117 -0.007169317 0.003740984 14 6 0.014453197 0.051217892 -0.011841799 15 1 -0.002909879 -0.004642638 0.002172785 16 1 0.002747131 0.007169318 -0.003740987 ------------------------------------------------------------------- Cartesian Forces: Max 0.051217892 RMS 0.011731107 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 = 0.000001430 at pt 29 Maximum DWI gradient std dev = 0.001811821 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 1.48303 # 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 -0.668010 -1.435666 -0.124325 2 6 0 0.498975 -0.711318 0.034899 3 6 0 0.498976 0.711318 -0.034901 4 6 0 -0.668010 1.435666 0.124324 5 6 0 -1.859670 0.696057 0.090752 6 6 0 -1.859671 -0.696057 -0.090752 7 1 0 -0.670218 -2.514554 -0.232887 8 1 0 -0.670218 2.514554 0.232887 9 1 0 -2.811355 1.216253 0.183355 10 1 0 -2.811356 -1.216253 -0.183353 11 6 0 1.921894 0.939364 -0.264352 12 1 0 2.316704 0.828174 -1.267880 13 1 0 2.436650 1.701453 0.303617 14 6 0 1.921893 -0.939364 0.264353 15 1 0 2.316700 -0.828174 1.267882 16 1 0 2.436651 -1.701453 -0.303614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382710 0.000000 3 C 2.445280 1.424348 0.000000 4 C 2.882077 2.445279 1.382710 0.000000 5 C 2.451643 2.747186 2.362040 1.402927 0.000000 6 C 1.402927 2.362040 2.747187 2.451643 1.403896 7 H 1.084339 2.165729 3.436926 3.966338 3.439122 8 H 3.966338 3.436926 2.165729 1.084339 2.177598 9 H 3.423634 3.833518 3.355724 2.155355 1.088523 10 H 2.155355 3.355724 3.833518 3.423634 2.153547 11 C 3.516813 2.199773 1.459229 2.665518 3.805986 12 H 3.916785 2.715034 2.199552 3.348999 4.393796 13 H 4.434362 3.106165 2.202168 3.121170 4.417522 14 C 2.665518 1.459229 2.199773 3.516813 4.123707 15 H 3.348997 2.199552 2.715033 3.916783 4.599020 16 H 3.121171 2.202168 3.106165 4.434362 4.935783 6 7 8 9 10 6 C 0.000000 7 H 2.177598 0.000000 8 H 3.439122 5.050630 0.000000 9 H 2.153547 4.321648 2.504498 0.000000 10 H 1.088523 2.504498 4.321648 2.459992 0.000000 11 C 4.123708 4.318516 3.073681 4.762432 5.201624 12 H 4.599023 4.600733 3.744046 5.343564 5.626089 13 H 4.935783 5.264521 3.212283 5.271759 6.024260 14 C 3.805985 3.073681 4.318515 5.201623 4.762432 15 H 4.393793 3.744044 4.600731 5.626085 5.343561 16 H 4.417523 3.212284 5.264521 6.024261 5.271760 11 12 13 14 15 11 C 0.000000 12 H 1.084115 0.000000 13 H 1.080899 1.801834 0.000000 14 C 1.951703 2.372299 2.690805 0.000000 15 H 2.372299 3.028792 2.709836 1.084115 0.000000 16 H 2.690805 2.709836 3.456660 1.080899 1.801834 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1008170 2.1612697 1.4635202 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.2507521130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000048 0.000000 0.000000 Rot= 1.000000 -0.000195 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118635635056 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.84D-03 Max=3.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.85D-04 Max=5.52D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.18D-04 Max=1.12D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.59D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.80D-06 Max=4.86D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.10D-06 Max=1.20D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.38D-07 Max=3.62D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 30 RMS=8.80D-08 Max=6.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 4 RMS=1.47D-08 Max=6.97D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.34D-08 NDo= 51 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 0.002165880 -0.001888032 0.005265467 2 6 -0.010843441 -0.001908816 0.001019569 3 6 -0.010843452 0.001908783 -0.001019466 4 6 0.002165888 0.001888045 -0.005265489 5 6 -0.005148258 -0.004768661 -0.000386821 6 6 -0.005148267 0.004768678 0.000386790 7 1 -0.000352159 -0.000173393 0.000922304 8 1 -0.000352158 0.000173395 -0.000922312 9 1 -0.000111033 0.000152447 0.000105043 10 1 -0.000111035 -0.000152444 -0.000105048 11 6 0.014324716 -0.052949218 0.012639970 12 1 -0.002764411 0.004474389 -0.001784419 13 1 0.002728660 -0.007260374 0.003686963 14 6 0.014324802 0.052949218 -0.012639992 15 1 -0.002764406 -0.004474391 0.001784405 16 1 0.002728672 0.007260375 -0.003686966 ------------------------------------------------------------------- Cartesian Forces: Max 0.052949218 RMS 0.012044840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001315 at pt 29 Maximum DWI gradient std dev = 0.001620199 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 1.63133 # 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 -0.667557 -1.436135 -0.123078 2 6 0 0.496495 -0.711786 0.035126 3 6 0 0.496495 0.711787 -0.035128 4 6 0 -0.667557 1.436135 0.123078 5 6 0 -1.860873 0.694985 0.090656 6 6 0 -1.860873 -0.694985 -0.090655 7 1 0 -0.671238 -2.515069 -0.230271 8 1 0 -0.671237 2.515069 0.230270 9 1 0 -2.811688 1.216678 0.183630 10 1 0 -2.811688 -1.216678 -0.183628 11 6 0 1.925224 0.926807 -0.261294 12 1 0 2.309302 0.840333 -1.272472 13 1 0 2.444220 1.681193 0.313823 14 6 0 1.925223 -0.926807 0.261295 15 1 0 2.309299 -0.840333 1.272474 16 1 0 2.444221 -1.681193 -0.313820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380118 0.000000 3 C 2.444651 1.425305 0.000000 4 C 2.882799 2.444651 1.380118 0.000000 5 C 2.451807 2.745773 2.360781 1.405119 0.000000 6 C 1.405119 2.360781 2.745774 2.451807 1.401745 7 H 1.084252 2.164686 3.437191 3.966974 3.438412 8 H 3.966974 3.437190 2.164686 1.084252 2.178860 9 H 3.424731 3.832114 3.353631 2.156184 1.088511 10 H 2.156184 3.353631 3.832115 3.424731 2.152612 11 C 3.510714 2.194111 1.462413 2.670144 3.809480 12 H 3.919834 2.721242 2.198594 3.341291 4.389716 13 H 4.426259 3.098009 2.203440 3.127234 4.422243 14 C 2.670144 1.462413 2.194111 3.510713 4.122360 15 H 3.341290 2.198594 2.721241 3.919832 4.598285 16 H 3.127235 2.203440 3.098009 4.426259 4.933929 6 7 8 9 10 6 C 0.000000 7 H 2.178860 0.000000 8 H 3.438412 5.051178 0.000000 9 H 2.152612 4.321896 2.503902 0.000000 10 H 1.088511 2.503902 4.321896 2.460914 0.000000 11 C 4.122361 4.311507 3.083152 4.766584 5.199894 12 H 4.598288 4.607442 3.734514 5.337266 5.625071 13 H 4.933929 5.254592 3.226206 5.278001 6.022432 14 C 3.809480 3.083151 4.311506 5.199893 4.766583 15 H 4.389713 3.734512 4.607440 5.625067 5.337263 16 H 4.422244 3.226207 5.254592 6.022432 5.278002 11 12 13 14 15 11 C 0.000000 12 H 1.085115 0.000000 13 H 1.081302 1.800439 0.000000 14 C 1.925873 2.371232 2.659658 0.000000 15 H 2.371232 3.049817 2.700982 1.085115 0.000000 16 H 2.659658 2.700983 3.420464 1.081302 1.800439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1226212 2.1581208 1.4647374 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.3134856775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000040 0.000000 0.000000 Rot= 1.000000 -0.000191 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114500183892 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.83D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.80D-04 Max=5.54D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.17D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.52D-05 Max=1.83D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.47D-06 Max=4.45D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.89D-07 Max=1.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=2.95D-07 Max=3.13D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 26 RMS=7.85D-08 Max=5.62D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.35D-08 Max=6.01D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-09 Max=1.25D-08 NDo= 51 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 0.001669420 -0.002124012 0.005357745 2 6 -0.010246944 -0.002070818 0.000910303 3 6 -0.010246955 0.002070786 -0.000910204 4 6 0.001669427 0.002124023 -0.005357764 5 6 -0.005101660 -0.004350121 -0.000439226 6 6 -0.005101667 0.004350139 0.000439195 7 1 -0.000377984 -0.000194697 0.000951155 8 1 -0.000377983 0.000194699 -0.000951162 9 1 -0.000126752 0.000151684 0.000091363 10 1 -0.000126754 -0.000151682 -0.000091368 11 6 0.014077773 -0.054023923 0.013354712 12 1 -0.002569120 0.004223244 -0.001380049 13 1 0.002675222 -0.007249077 0.003595895 14 6 0.014077857 0.054023922 -0.013354733 15 1 -0.002569115 -0.004223246 0.001380036 16 1 0.002675235 0.007249078 -0.003595898 ------------------------------------------------------------------- Cartesian Forces: Max 0.054023923 RMS 0.012224449 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 = 0.000001226 at pt 29 Maximum DWI gradient std dev = 0.001458017 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 1.77964 # 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 -0.667222 -1.436657 -0.121814 2 6 0 0.494159 -0.712284 0.035323 3 6 0 0.494159 0.712284 -0.035325 4 6 0 -0.667222 1.436657 0.121813 5 6 0 -1.862059 0.694016 0.090546 6 6 0 -1.862059 -0.694016 -0.090545 7 1 0 -0.672324 -2.515641 -0.227585 8 1 0 -0.672323 2.515641 0.227584 9 1 0 -2.812064 1.217097 0.183864 10 1 0 -2.812065 -1.217097 -0.183862 11 6 0 1.928486 0.914068 -0.258078 12 1 0 2.302494 0.851704 -1.275920 13 1 0 2.451598 1.661084 0.323734 14 6 0 1.928485 -0.914069 0.258079 15 1 0 2.302491 -0.851705 1.275923 16 1 0 2.451599 -1.661084 -0.323731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377757 0.000000 3 C 2.444224 1.426319 0.000000 4 C 2.883623 2.444224 1.377757 0.000000 5 C 2.452039 2.744538 2.359649 1.407171 0.000000 6 C 1.407171 2.359648 2.744539 2.452040 1.399795 7 H 1.084168 2.163770 3.437608 3.967715 3.437816 8 H 3.967715 3.437607 2.163770 1.084168 2.180039 9 H 3.425813 3.830886 3.351715 2.156944 1.088500 10 H 2.156944 3.351715 3.830886 3.425813 2.151781 11 C 3.504594 2.188242 1.465479 2.674905 3.812899 12 H 3.922725 2.726811 2.197405 3.333923 4.385841 13 H 4.418320 3.089923 2.204702 3.133397 4.426877 14 C 2.674904 1.465479 2.188241 3.504593 4.120950 15 H 3.333921 2.197405 2.726810 3.922723 4.597591 16 H 3.133398 2.204703 3.089923 4.418320 4.932116 6 7 8 9 10 6 C 0.000000 7 H 2.180039 0.000000 8 H 3.437816 5.051829 0.000000 9 H 2.151781 4.322166 2.503322 0.000000 10 H 1.088500 2.503322 4.322166 2.461813 0.000000 11 C 4.120951 4.304422 3.092751 4.770740 5.198095 12 H 4.597594 4.613845 3.725420 5.331341 5.624166 13 H 4.932115 5.244795 3.240123 5.284206 6.020608 14 C 3.812898 3.092751 4.304421 5.198094 4.770739 15 H 4.385838 3.725418 4.613843 5.624163 5.331338 16 H 4.426878 3.240124 5.244795 6.020609 5.284207 11 12 13 14 15 11 C 0.000000 12 H 1.086174 0.000000 13 H 1.081750 1.798950 0.000000 14 C 1.899606 2.368753 2.628567 0.000000 15 H 2.368753 3.068143 2.691282 1.086174 0.000000 16 H 2.628567 2.691282 3.384673 1.081750 1.798950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1446148 2.1550034 1.4658970 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.3779083187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000030 0.000000 0.000000 Rot= 1.000000 -0.000186 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110366783324 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.75D-04 Max=5.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.17D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.45D-05 Max=1.60D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.16D-06 Max=4.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.89D-07 Max=9.30D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=2.52D-07 Max=2.64D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 24 RMS=6.88D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=5.64D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.62D-09 Max=1.13D-08 NDo= 51 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 0.001163182 -0.002330362 0.005419250 2 6 -0.009611289 -0.002155179 0.000771390 3 6 -0.009611301 0.002155148 -0.000771294 4 6 0.001163187 0.002330371 -0.005419267 5 6 -0.005005326 -0.003896777 -0.000501185 6 6 -0.005005332 0.003896796 0.000501152 7 1 -0.000399199 -0.000213311 0.000971357 8 1 -0.000399198 0.000213313 -0.000971363 9 1 -0.000141937 0.000148032 0.000075583 10 1 -0.000141938 -0.000148029 -0.000075588 11 6 0.013736992 -0.054442045 0.013976091 12 1 -0.002334529 0.003907818 -0.000977572 13 1 0.002592061 -0.007143139 0.003476267 14 6 0.013737076 0.054442044 -0.013976111 15 1 -0.002334522 -0.003907820 0.000977559 16 1 0.002592073 0.007143140 -0.003476270 ------------------------------------------------------------------- Cartesian Forces: Max 0.054442045 RMS 0.012272823 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= -0.0012301853 Current lowest Hessian eigenvalue = 0.0004923216 Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001167 at pt 29 Maximum DWI gradient std dev = 0.001319595 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 1.92794 # 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 -0.667003 -1.437229 -0.120524 2 6 0 0.491952 -0.712799 0.035487 3 6 0 0.491952 0.712799 -0.035489 4 6 0 -0.667003 1.437229 0.120523 5 6 0 -1.863230 0.693146 0.090418 6 6 0 -1.863231 -0.693146 -0.090418 7 1 0 -0.673474 -2.516267 -0.224824 8 1 0 -0.673474 2.516267 0.224824 9 1 0 -2.812486 1.217507 0.184053 10 1 0 -2.812487 -1.217507 -0.184051 11 6 0 1.931693 0.901172 -0.254692 12 1 0 2.296315 0.862240 -1.278274 13 1 0 2.458781 1.641179 0.333377 14 6 0 1.931692 -0.901172 0.254694 15 1 0 2.296311 -0.862240 1.278277 16 1 0 2.458782 -1.641179 -0.333374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375615 0.000000 3 C 2.443978 1.427363 0.000000 4 C 2.884547 2.443978 1.375615 0.000000 5 C 2.452336 2.743462 2.358628 1.409087 0.000000 6 C 1.409087 2.358627 2.743462 2.452337 1.398037 7 H 1.084087 2.162979 3.438159 3.968556 3.437329 8 H 3.968556 3.438158 2.162979 1.084087 2.181136 9 H 3.426877 3.829812 3.349962 2.157640 1.088489 10 H 2.157640 3.349961 3.829813 3.426877 2.151050 11 C 3.498477 2.182191 1.468464 2.679807 3.816257 12 H 3.925456 2.731747 2.196036 3.326936 4.382206 13 H 4.410573 3.081942 2.205984 3.139654 4.431431 14 C 2.679807 1.468464 2.182191 3.498476 4.119499 15 H 3.326934 2.196036 2.731747 3.925454 4.596958 16 H 3.139655 2.205985 3.081942 4.410573 4.930361 6 7 8 9 10 6 C 0.000000 7 H 2.181136 0.000000 8 H 3.437329 5.052582 0.000000 9 H 2.151050 4.322455 2.502761 0.000000 10 H 1.088489 2.502762 4.322455 2.462679 0.000000 11 C 4.119500 4.297287 3.102477 4.774914 5.196251 12 H 4.596961 4.619926 3.716821 5.325830 5.623391 13 H 4.930361 5.235167 3.254010 5.290374 6.018810 14 C 3.816257 3.102477 4.297287 5.196250 4.774913 15 H 4.382203 3.716819 4.619924 5.623387 5.325827 16 H 4.431431 3.254011 5.235167 6.018811 5.290375 11 12 13 14 15 11 C 0.000000 12 H 1.087283 0.000000 13 H 1.082247 1.797376 0.000000 14 C 1.872943 2.364860 2.597607 0.000000 15 H 2.364860 3.083794 2.680735 1.087283 0.000000 16 H 2.597607 2.680735 3.349393 1.082247 1.797376 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1667710 2.1519074 1.4669914 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.4438122199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000019 0.000000 0.000000 Rot= 1.000000 -0.000181 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106277254842 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.80D-03 Max=3.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.72D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.16D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.38D-05 Max=1.50D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.90D-06 Max=3.75D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.18D-07 Max=8.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=2.13D-07 Max=2.15D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 24 RMS=5.85D-08 Max=4.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=5.21D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=1.02D-08 NDo= 51 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 0.000667183 -0.002502414 0.005455464 2 6 -0.008958087 -0.002174294 0.000608469 3 6 -0.008958099 0.002174264 -0.000608376 4 6 0.000667187 0.002502423 -0.005455478 5 6 -0.004869595 -0.003430419 -0.000573491 6 6 -0.004869599 0.003430438 0.000573459 7 1 -0.000415643 -0.000228858 0.000983847 8 1 -0.000415642 0.000228860 -0.000983853 9 1 -0.000156225 0.000141880 0.000057900 10 1 -0.000156226 -0.000141877 -0.000057905 11 6 0.013319075 -0.054194177 0.014489949 12 1 -0.002070538 0.003546331 -0.000591198 13 1 0.002483785 -0.006949866 0.003335096 14 6 0.013319159 0.054194176 -0.014489969 15 1 -0.002070530 -0.003546334 0.000591186 16 1 0.002483796 0.006949868 -0.003335099 ------------------------------------------------------------------- Cartesian Forces: Max 0.054194177 RMS 0.012189541 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 = 0.000001134 at pt 29 Maximum DWI gradient std dev = 0.001200777 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 2.07624 # 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 -0.666898 -1.437851 -0.119201 2 6 0 0.489859 -0.713322 0.035612 3 6 0 0.489859 0.713322 -0.035614 4 6 0 -0.666897 1.437851 0.119200 5 6 0 -1.864389 0.692371 0.090269 6 6 0 -1.864390 -0.692371 -0.090269 7 1 0 -0.674690 -2.516947 -0.221979 8 1 0 -0.674689 2.516947 0.221979 9 1 0 -2.812956 1.217904 0.184193 10 1 0 -2.812957 -1.217904 -0.184190 11 6 0 1.934858 0.888144 -0.251126 12 1 0 2.290794 0.871912 -1.279588 13 1 0 2.465768 1.621526 0.342788 14 6 0 1.934857 -0.888145 0.251128 15 1 0 2.290790 -0.871912 1.279591 16 1 0 2.465769 -1.621527 -0.342785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373679 0.000000 3 C 2.443894 1.428422 0.000000 4 C 2.885567 2.443894 1.373679 0.000000 5 C 2.452694 2.742525 2.357705 1.410873 0.000000 6 C 1.410873 2.357704 2.742526 2.452694 1.396462 7 H 1.084007 2.162311 3.438829 3.969494 3.436947 8 H 3.969494 3.438828 2.162311 1.084007 2.182157 9 H 3.427922 3.828877 3.348359 2.158279 1.088479 10 H 2.158279 3.348359 3.828877 3.427922 2.150409 11 C 3.492390 2.175991 1.471404 2.684856 3.819576 12 H 3.928033 2.736071 2.194536 3.320366 4.378846 13 H 4.403047 3.074101 2.207315 3.146001 4.435917 14 C 2.684855 1.471404 2.175991 3.492390 4.118031 15 H 3.320365 2.194536 2.736071 3.928031 4.596410 16 H 3.146002 2.207316 3.074101 4.403047 4.928685 6 7 8 9 10 6 C 0.000000 7 H 2.182157 0.000000 8 H 3.436947 5.053432 0.000000 9 H 2.150409 4.322762 2.502224 0.000000 10 H 1.088479 2.502224 4.322762 2.463507 0.000000 11 C 4.118032 4.290132 3.112324 4.779120 5.194388 12 H 4.596413 4.625688 3.708764 5.320773 5.622766 13 H 4.928684 5.225744 3.267850 5.296508 6.017060 14 C 3.819575 3.112324 4.290131 5.194387 4.779119 15 H 4.378843 3.708763 4.625686 5.622762 5.320770 16 H 4.435918 3.267851 5.225744 6.017060 5.296509 11 12 13 14 15 11 C 0.000000 12 H 1.088434 0.000000 13 H 1.082797 1.795729 0.000000 14 C 1.845931 2.359572 2.566850 0.000000 15 H 2.359572 3.096824 2.669354 1.088434 0.000000 16 H 2.566850 2.669354 3.314725 1.082797 1.795729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1890542 2.1488208 1.4680110 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.5109100077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000007 0.000000 0.000000 Rot= 1.000000 -0.000176 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.102272261277 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.78D-03 Max=3.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.70D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.31D-05 Max=1.44D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.66D-06 Max=3.65D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.79D-07 Max=7.70D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.79D-07 Max=1.69D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.70D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.03D-08 Max=5.26D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=9.00D-09 NDo= 51 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 0.000196354 -0.002636606 0.005470440 2 6 -0.008299177 -0.002139736 0.000427150 3 6 -0.008299189 0.002139708 -0.000427059 4 6 0.000196357 0.002636615 -0.005470452 5 6 -0.004702751 -0.002967449 -0.000656595 6 6 -0.004702754 0.002967469 0.000656562 7 1 -0.000427267 -0.000241053 0.000989493 8 1 -0.000427265 0.000241055 -0.000989499 9 1 -0.000169297 0.000133662 0.000038419 10 1 -0.000169298 -0.000133659 -0.000038424 11 6 0.012834048 -0.053260657 0.014878111 12 1 -0.001786312 0.003156258 -0.000231971 13 1 0.002354357 -0.006676055 0.003178076 14 6 0.012834130 0.053260655 -0.014878132 15 1 -0.001786302 -0.003156260 0.000231960 16 1 0.002354367 0.006676056 -0.003178079 ------------------------------------------------------------------- Cartesian Forces: Max 0.053260657 RMS 0.011971082 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 = 0.000001127 at pt 29 Maximum DWI gradient std dev = 0.001100457 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 2.22455 # 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 -0.666902 -1.438521 -0.117834 2 6 0 0.487864 -0.713849 0.035695 3 6 0 0.487864 0.713849 -0.035697 4 6 0 -0.666902 1.438521 0.117833 5 6 0 -1.865541 0.691685 0.090094 6 6 0 -1.865541 -0.691685 -0.090093 7 1 0 -0.675972 -2.517679 -0.219035 8 1 0 -0.675971 2.517679 0.219035 9 1 0 -2.813478 1.218287 0.184276 10 1 0 -2.813479 -1.218287 -0.184274 11 6 0 1.937996 0.875018 -0.247366 12 1 0 2.285956 0.880713 -1.279914 13 1 0 2.472566 1.602164 0.352013 14 6 0 1.937995 -0.875018 0.247367 15 1 0 2.285953 -0.880713 1.279917 16 1 0 2.472566 -1.602164 -0.352010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371935 0.000000 3 C 2.443957 1.429481 0.000000 4 C 2.886678 2.443957 1.371935 0.000000 5 C 2.453110 2.741714 2.356868 1.412540 0.000000 6 C 1.412539 2.356868 2.741715 2.453110 1.395056 7 H 1.083930 2.161759 3.439607 3.970526 3.436663 8 H 3.970526 3.439607 2.161759 1.083930 2.183106 9 H 3.428949 3.828065 3.346895 2.158867 1.088469 10 H 2.158867 3.346895 3.828066 3.428949 2.149851 11 C 3.486364 2.169678 1.474335 2.690056 3.822876 12 H 3.930478 2.739816 2.192956 3.314245 4.375795 13 H 4.395769 3.066434 2.208725 3.152440 4.440354 14 C 2.690056 1.474335 2.169678 3.486364 4.116574 15 H 3.314243 2.192956 2.739816 3.930476 4.595978 16 H 3.152441 2.208725 3.066434 4.395769 4.927106 6 7 8 9 10 6 C 0.000000 7 H 2.183106 0.000000 8 H 3.436663 5.054377 0.000000 9 H 2.149851 4.323082 2.501712 0.000000 10 H 1.088469 2.501712 4.323082 2.464290 0.000000 11 C 4.116575 4.282992 3.122289 4.783373 5.192535 12 H 4.595981 4.631150 3.701286 5.316206 5.622319 13 H 4.927106 5.216559 3.281636 5.302618 6.015382 14 C 3.822876 3.122289 4.282991 5.192534 4.783373 15 H 4.375792 3.701285 4.631148 5.622316 5.316203 16 H 4.440354 3.281637 5.216559 6.015382 5.302619 11 12 13 14 15 11 C 0.000000 12 H 1.089617 0.000000 13 H 1.083403 1.794018 0.000000 14 C 1.818622 2.352926 2.536365 0.000000 15 H 2.352926 3.107307 2.657162 1.089617 0.000000 16 H 2.536365 2.657162 3.280758 1.083403 1.794018 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2114193 2.1457283 1.4689437 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.5788192078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000005 0.000000 0.000000 Rot= 1.000000 -0.000170 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.983925605058E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.77D-03 Max=3.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.68D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.14D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.25D-05 Max=1.37D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.46D-06 Max=3.55D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.46D-07 Max=6.84D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.52D-07 Max=1.27D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=3.45D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.72D-09 Max=5.62D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238509 -0.002729880 0.005467016 2 6 -0.007638724 -0.002061579 0.000232816 3 6 -0.007638736 0.002061551 -0.000232728 4 6 -0.000238507 0.002729888 -0.005467025 5 6 -0.004511062 -0.002519525 -0.000750706 6 6 -0.004511065 0.002519544 0.000750673 7 1 -0.000434037 -0.000249656 0.000989067 8 1 -0.000434037 0.000249657 -0.000989073 9 1 -0.000180871 0.000123819 0.000017166 10 1 -0.000180872 -0.000123816 -0.000017171 11 6 0.012286291 -0.051611163 0.015118555 12 1 -0.001490202 0.002754120 0.000091763 13 1 0.002207071 -0.006327890 0.003009786 14 6 0.012286372 0.051611160 -0.015118576 15 1 -0.001490192 -0.002754122 -0.000091774 16 1 0.002207080 0.006327891 -0.003009790 ------------------------------------------------------------------- Cartesian Forces: Max 0.051611163 RMS 0.011611083 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 = 0.000001144 at pt 29 Maximum DWI gradient std dev = 0.001019297 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 2.37286 # 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 -0.667015 -1.439240 -0.116409 2 6 0 0.485952 -0.714373 0.035729 3 6 0 0.485953 0.714373 -0.035731 4 6 0 -0.667015 1.439240 0.116408 5 6 0 -1.866691 0.691083 0.089884 6 6 0 -1.866691 -0.691083 -0.089883 7 1 0 -0.677325 -2.518465 -0.215968 8 1 0 -0.677324 2.518465 0.215968 9 1 0 -2.814057 1.218655 0.184294 10 1 0 -2.814058 -1.218655 -0.184292 11 6 0 1.941124 0.861828 -0.243396 12 1 0 2.281828 0.888662 -1.279300 13 1 0 2.479183 1.583119 0.361114 14 6 0 1.941123 -0.861828 0.243397 15 1 0 2.281825 -0.888662 1.279303 16 1 0 2.479184 -1.583120 -0.361111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370370 0.000000 3 C 2.444155 1.430533 0.000000 4 C 2.887881 2.444155 1.370370 0.000000 5 C 2.453580 2.741016 2.356110 1.414095 0.000000 6 C 1.414095 2.356110 2.741017 2.453580 1.393808 7 H 1.083856 2.161322 3.440486 3.971651 3.436471 8 H 3.971651 3.440486 2.161322 1.083856 2.183990 9 H 3.429959 3.827366 3.345560 2.159411 1.088461 10 H 2.159411 3.345560 3.827367 3.429959 2.149366 11 C 3.480436 2.163295 1.477292 2.695414 3.826184 12 H 3.932827 2.743027 2.191349 3.308597 4.373090 13 H 4.388764 3.058973 2.210243 3.158979 4.444763 14 C 2.695413 1.477292 2.163295 3.480435 4.115161 15 H 3.308596 2.191349 2.743026 3.932825 4.595704 16 H 3.158980 2.210243 3.058974 4.388765 4.925650 6 7 8 9 10 6 C 0.000000 7 H 2.183990 0.000000 8 H 3.436472 5.055416 0.000000 9 H 2.149366 4.323413 2.501227 0.000000 10 H 1.088461 2.501227 4.323413 2.465023 0.000000 11 C 4.115162 4.275910 3.132369 4.787692 5.190728 12 H 4.595707 4.636354 3.694411 5.312161 5.622089 13 H 4.925649 5.207645 3.295372 5.308719 6.013801 14 C 3.826184 3.132369 4.275909 5.190727 4.787691 15 H 4.373087 3.694409 4.636352 5.622085 5.312158 16 H 4.444764 3.295373 5.207645 6.013802 5.308720 11 12 13 14 15 11 C 0.000000 12 H 1.090824 0.000000 13 H 1.084067 1.792256 0.000000 14 C 1.791077 2.344974 2.506219 0.000000 15 H 2.344974 3.115338 2.644187 1.090824 0.000000 16 H 2.506219 2.644187 3.247565 1.084067 1.792256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2338109 2.1426104 1.4697742 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.6470341312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000019 0.000000 0.000000 Rot= 1.000000 -0.000164 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.946801450075E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=3.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=5.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.13D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.19D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.34D-06 Max=3.45D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.21D-07 Max=6.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.34D-07 Max=9.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.67D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.29D-09 Max=4.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629764 -0.002779049 0.005446991 2 6 -0.006974831 -0.001947845 0.000030527 3 6 -0.006974844 0.001947820 -0.000030438 4 6 -0.000629763 0.002779057 -0.005446999 5 6 -0.004298811 -0.002094265 -0.000855930 6 6 -0.004298811 0.002094285 0.000855897 7 1 -0.000435902 -0.000254425 0.000983207 8 1 -0.000435901 0.000254427 -0.000983213 9 1 -0.000190685 0.000112784 -0.000005912 10 1 -0.000190686 -0.000112782 0.000005906 11 6 0.011675197 -0.049204900 0.015185846 12 1 -0.001189756 0.002355394 0.000373842 13 1 0.002044510 -0.005910847 0.002833858 14 6 0.011675276 0.049204894 -0.015185869 15 1 -0.001189744 -0.002355396 -0.000373853 16 1 0.002044518 0.005910849 -0.002833862 ------------------------------------------------------------------- Cartesian Forces: Max 0.049204900 RMS 0.011100670 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 = 0.000001186 at pt 29 Maximum DWI gradient std dev = 0.000959975 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 2.52116 # 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 -0.667237 -1.440010 -0.114905 2 6 0 0.484111 -0.714894 0.035709 3 6 0 0.484112 0.714894 -0.035711 4 6 0 -0.667237 1.440010 0.114904 5 6 0 -1.867849 0.690559 0.089631 6 6 0 -1.867850 -0.690559 -0.089630 7 1 0 -0.678757 -2.519307 -0.212744 8 1 0 -0.678757 2.519307 0.212744 9 1 0 -2.814700 1.219008 0.184233 10 1 0 -2.814700 -1.219007 -0.184231 11 6 0 1.944262 0.848617 -0.239194 12 1 0 2.278437 0.895800 -1.277784 13 1 0 2.485638 1.564406 0.370171 14 6 0 1.944261 -0.848618 0.239196 15 1 0 2.278434 -0.895800 1.277787 16 1 0 2.485639 -1.564407 -0.370168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368971 0.000000 3 C 2.444481 1.431571 0.000000 4 C 2.889174 2.444481 1.368971 0.000000 5 C 2.454104 2.740424 2.355424 1.415551 0.000000 6 C 1.415551 2.355424 2.740425 2.454105 1.392703 7 H 1.083784 2.160995 3.441462 3.972868 3.436366 8 H 3.972868 3.441462 2.160995 1.083784 2.184815 9 H 3.430955 3.826773 3.344348 2.159918 1.088455 10 H 2.159918 3.344348 3.826773 3.430955 2.148947 11 C 3.474650 2.156891 1.480313 2.700937 3.829530 12 H 3.935136 2.745761 2.189766 3.303444 4.370771 13 H 4.382059 3.051751 2.211904 3.165637 4.449176 14 C 2.700937 1.480313 2.156891 3.474650 4.113833 15 H 3.303442 2.189766 2.745761 3.935134 4.595640 16 H 3.165638 2.211905 3.051751 4.382059 4.924342 6 7 8 9 10 6 C 0.000000 7 H 2.184815 0.000000 8 H 3.436366 5.056548 0.000000 9 H 2.148947 4.323753 2.500769 0.000000 10 H 1.088455 2.500769 4.323753 2.465701 0.000000 11 C 4.113834 4.268940 3.142560 4.792098 5.189009 12 H 4.595643 4.641365 3.688149 5.308672 5.622128 13 H 4.924342 5.199030 3.309081 5.314834 6.012349 14 C 3.829530 3.142560 4.268939 5.189008 4.792097 15 H 4.370768 3.688148 4.641363 5.622124 5.308669 16 H 4.449177 3.309082 5.199030 6.012350 5.314835 11 12 13 14 15 11 C 0.000000 12 H 1.092048 0.000000 13 H 1.084790 1.790454 0.000000 14 C 1.763367 2.335786 2.476475 0.000000 15 H 2.335786 3.121022 2.630460 1.092048 0.000000 16 H 2.476475 2.630460 3.215210 1.084790 1.790454 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2561606 2.1394416 1.4704821 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.7148799112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000033 0.000000 0.000000 Rot= 1.000000 -0.000159 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.911792102279E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.74D-03 Max=3.68D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.64D-04 Max=5.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.12D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.30D-06 Max=3.35D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.01D-07 Max=5.29D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.24D-07 Max=8.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=2.10D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.90D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972000 -0.002780157 0.005411214 2 6 -0.006300698 -0.001804287 -0.000174963 3 6 -0.006300709 0.001804261 0.000175048 4 6 -0.000972003 0.002780166 -0.005411219 5 6 -0.004068233 -0.001695896 -0.000972392 6 6 -0.004068234 0.001695915 0.000972358 7 1 -0.000432703 -0.000255048 0.000972401 8 1 -0.000432703 0.000255049 -0.000972406 9 1 -0.000198471 0.000100977 -0.000030956 10 1 -0.000198471 -0.000100974 0.000030950 11 6 0.010995401 -0.045991790 0.015051803 12 1 -0.000891771 0.001974574 0.000609803 13 1 0.001868435 -0.005429616 0.002653087 14 6 0.010995476 0.045991786 -0.015051825 15 1 -0.000891759 -0.001974576 -0.000609812 16 1 0.001868442 0.005429617 -0.002653092 ------------------------------------------------------------------- Cartesian Forces: Max 0.045991790 RMS 0.010429004 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 = 0.000001250 at pt 29 Maximum DWI gradient std dev = 0.000928289 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 2.66947 # 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 -0.667572 -1.440834 -0.113294 2 6 0 0.482329 -0.715409 0.035626 3 6 0 0.482330 0.715409 -0.035628 4 6 0 -0.667571 1.440834 0.113294 5 6 0 -1.869028 0.690108 0.089321 6 6 0 -1.869028 -0.690108 -0.089321 7 1 0 -0.680283 -2.520211 -0.209309 8 1 0 -0.680283 2.520211 0.209309 9 1 0 -2.815417 1.219345 0.184075 10 1 0 -2.815418 -1.219345 -0.184073 11 6 0 1.947435 0.835442 -0.234731 12 1 0 2.275821 0.902203 -1.275386 13 1 0 2.491955 1.546024 0.379298 14 6 0 1.947434 -0.835442 0.234733 15 1 0 2.275818 -0.902203 1.275388 16 1 0 2.491956 -1.546025 -0.379295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367732 0.000000 3 C 2.444931 1.432592 0.000000 4 C 2.890562 2.444931 1.367732 0.000000 5 C 2.454682 2.739935 2.354811 1.416920 0.000000 6 C 1.416920 2.354811 2.739935 2.454682 1.391729 7 H 1.083714 2.160780 3.442539 3.974181 3.436342 8 H 3.974181 3.442539 2.160780 1.083714 2.185587 9 H 3.431941 3.826283 3.343255 2.160396 1.088450 10 H 2.160396 3.343255 3.826284 3.431941 2.148583 11 C 3.469069 2.150527 1.483437 2.706636 3.832952 12 H 3.937492 2.748097 2.188265 3.298805 4.368889 13 H 4.375680 3.044797 2.213748 3.172448 4.453634 14 C 2.706636 1.483437 2.150527 3.469068 4.112643 15 H 3.298804 2.188265 2.748096 3.937490 4.595863 16 H 3.172449 2.213748 3.044797 4.375680 4.923217 6 7 8 9 10 6 C 0.000000 7 H 2.185587 0.000000 8 H 3.436342 5.057776 0.000000 9 H 2.148583 4.324099 2.500338 0.000000 10 H 1.088450 2.500338 4.324099 2.466322 0.000000 11 C 4.112644 4.262154 3.152859 4.796618 5.187435 12 H 4.595866 4.646288 3.682502 5.305782 5.622513 13 H 4.923217 5.190744 3.322804 5.320999 6.011061 14 C 3.832952 3.152859 4.262153 5.187434 4.796618 15 H 4.368886 3.682501 4.646286 5.622509 5.305779 16 H 4.453634 3.322805 5.190744 6.011062 5.321000 11 12 13 14 15 11 C 0.000000 12 H 1.093278 0.000000 13 H 1.085569 1.788630 0.000000 14 C 1.735583 2.325448 2.447199 0.000000 15 H 2.325447 3.124473 2.616010 1.093278 0.000000 16 H 2.447199 2.616011 3.183744 1.085569 1.788630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2783810 2.1361880 1.4710393 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.7814296020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000049 0.000000 0.000000 Rot= 1.000000 -0.000154 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.879368622518E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.73D-03 Max=3.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.62D-04 Max=5.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.11D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.10D-05 Max=1.17D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.26D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.87D-07 Max=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.21D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=2.61D-08 Max=2.22D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.95D-09 Max=4.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001260845 -0.002727539 0.005359545 2 6 -0.005605376 -0.001634516 -0.000379039 3 6 -0.005605387 0.001634490 0.000379122 4 6 -0.001260847 0.002727548 -0.005359547 5 6 -0.003819426 -0.001326055 -0.001100439 6 6 -0.003819426 0.001326074 0.001100406 7 1 -0.000424095 -0.000251077 0.000956923 8 1 -0.000424095 0.000251078 -0.000956927 9 1 -0.000203911 0.000088804 -0.000058224 10 1 -0.000203911 -0.000088801 0.000058219 11 6 0.010236505 -0.041915706 0.014686537 12 1 -0.000602506 0.001625307 0.000796525 13 1 0.001679614 -0.004888049 0.002469538 14 6 0.010236577 0.041915701 -0.014686560 15 1 -0.000602493 -0.001625309 -0.000796533 16 1 0.001679620 0.004888050 -0.002469543 ------------------------------------------------------------------- Cartesian Forces: Max 0.041915706 RMS 0.009584314 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 = 0.000001331 at pt 29 Maximum DWI gradient std dev = 0.000936476 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 2.81778 # 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 -0.668028 -1.441716 -0.111534 2 6 0 0.480596 -0.715918 0.035468 3 6 0 0.480596 0.715919 -0.035469 4 6 0 -0.668027 1.441716 0.111534 5 6 0 -1.870245 0.689727 0.088935 6 6 0 -1.870246 -0.689727 -0.088934 7 1 0 -0.681924 -2.521185 -0.205584 8 1 0 -0.681924 2.521185 0.205583 9 1 0 -2.816227 1.219670 0.183787 10 1 0 -2.816227 -1.219670 -0.183785 11 6 0 1.950675 0.822377 -0.229962 12 1 0 2.274041 0.907988 -1.272094 13 1 0 2.498163 1.527955 0.388655 14 6 0 1.950675 -0.822377 0.229963 15 1 0 2.274038 -0.907988 1.272096 16 1 0 2.498164 -1.527955 -0.388652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366649 0.000000 3 C 2.445508 1.433593 0.000000 4 C 2.892048 2.445508 1.366649 0.000000 5 C 2.455314 2.739554 2.354277 1.418213 0.000000 6 C 1.418213 2.354277 2.739554 2.455314 1.390875 7 H 1.083647 2.160682 3.443723 3.975593 3.436394 8 H 3.975593 3.443723 2.160682 1.083647 2.186310 9 H 3.432922 3.825904 3.342287 2.160853 1.088447 10 H 2.160853 3.342287 3.825904 3.432922 2.148268 11 C 3.463776 2.144280 1.486705 2.712527 3.836499 12 H 3.940023 2.750134 2.186910 3.294701 4.367510 13 H 4.369657 3.038139 2.215821 3.179465 4.458189 14 C 2.712527 1.486705 2.144280 3.463776 4.111664 15 H 3.294700 2.186910 2.750133 3.940021 4.596482 16 H 3.179465 2.215821 3.038139 4.369657 4.922317 6 7 8 9 10 6 C 0.000000 7 H 2.186310 0.000000 8 H 3.436394 5.059105 0.000000 9 H 2.148268 4.324448 2.499933 0.000000 10 H 1.088447 2.499933 4.324448 2.466878 0.000000 11 C 4.111664 4.255652 3.163262 4.801290 5.186082 12 H 4.596485 4.651280 3.677453 5.303542 5.623360 13 H 4.922317 5.182818 3.336611 5.327265 6.009981 14 C 3.836499 3.163262 4.255652 5.186081 4.801289 15 H 4.367508 3.677452 4.651278 5.623357 5.303540 16 H 4.458190 3.336612 5.182818 6.009982 5.327266 11 12 13 14 15 11 C 0.000000 12 H 1.094501 0.000000 13 H 1.086403 1.786806 0.000000 14 C 1.707848 2.314066 2.418468 0.000000 15 H 2.314066 3.125807 2.600869 1.094502 0.000000 16 H 2.418468 2.600869 3.153219 1.086403 1.786806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3003553 2.1328029 1.4714060 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.8453619117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000066 0.000000 0.000000 Rot= 1.000000 -0.000150 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.850032108557E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.72D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.61D-04 Max=5.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.11D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.05D-05 Max=1.14D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.23D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.77D-07 Max=5.14D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=1.21D-07 Max=1.27D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=3.15D-08 Max=3.00D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=5.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001491533 -0.002612642 0.005290684 2 6 -0.004874310 -0.001440235 -0.000576930 3 6 -0.004874320 0.001440210 0.000577012 4 6 -0.001491536 0.002612650 -0.005290684 5 6 -0.003550002 -0.000984475 -0.001240841 6 6 -0.003550001 0.000984494 0.001240806 7 1 -0.000409417 -0.000241832 0.000936784 8 1 -0.000409417 0.000241833 -0.000936789 9 1 -0.000206572 0.000076683 -0.000088136 10 1 -0.000206572 -0.000076681 0.000088130 11 6 0.009382300 -0.036921808 0.014060412 12 1 -0.000328005 0.001320661 0.000931953 13 1 0.001477503 -0.004289250 0.002284569 14 6 0.009382368 0.036921802 -0.014060437 15 1 -0.000327992 -0.001320662 -0.000931961 16 1 0.001477508 0.004289251 -0.002284575 ------------------------------------------------------------------- Cartesian Forces: Max 0.036921808 RMS 0.008556048 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 = 0.000001421 at pt 29 Maximum DWI gradient std dev = 0.001008010 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 2.96608 # 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 -0.668622 -1.442666 -0.109557 2 6 0 0.478906 -0.716421 0.035214 3 6 0 0.478906 0.716421 -0.035216 4 6 0 -0.668622 1.442666 0.109556 5 6 0 -1.871527 0.689417 0.088438 6 6 0 -1.871527 -0.689417 -0.088437 7 1 0 -0.683713 -2.522240 -0.201436 8 1 0 -0.683713 2.522240 0.201436 9 1 0 -2.817154 1.219987 0.183317 10 1 0 -2.817154 -1.219987 -0.183315 11 6 0 1.954025 0.809540 -0.224811 12 1 0 2.273199 0.913342 -1.267845 13 1 0 2.504298 1.510164 0.398492 14 6 0 1.954025 -0.809540 0.224813 15 1 0 2.273196 -0.913342 1.267847 16 1 0 2.504299 -1.510165 -0.398489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365727 0.000000 3 C 2.446223 1.434572 0.000000 4 C 2.893639 2.446222 1.365727 0.000000 5 C 2.456005 2.739298 2.353839 1.419440 0.000000 6 C 1.419440 2.353839 2.739298 2.456005 1.390133 7 H 1.083582 2.160710 3.445031 3.977112 3.436520 8 H 3.977112 3.445031 2.160710 1.083582 2.186987 9 H 3.433902 3.825653 3.341459 2.161299 1.088447 10 H 2.161299 3.341459 3.825654 3.433902 2.147996 11 C 3.458901 2.138258 1.490166 2.718627 3.840235 12 H 3.942933 2.752014 2.185781 3.291159 4.366738 13 H 4.364029 3.031809 2.218185 3.186764 4.462915 14 C 2.718626 1.490166 2.138258 3.458900 4.111000 15 H 3.291157 2.185780 2.752013 3.942931 4.597670 16 H 3.186765 2.218185 3.031809 4.364029 4.921698 6 7 8 9 10 6 C 0.000000 7 H 2.186987 0.000000 8 H 3.436520 5.060542 0.000000 9 H 2.147996 4.324797 2.499552 0.000000 10 H 1.088447 2.499552 4.324797 2.467366 0.000000 11 C 4.111000 4.249585 3.173750 4.806161 5.185061 12 H 4.597673 4.656585 3.672964 5.302037 5.624855 13 H 4.921698 5.175289 3.350603 5.333700 6.009167 14 C 3.840235 3.173750 4.249584 5.185060 4.806161 15 H 4.366735 3.672963 4.656583 5.624852 5.302034 16 H 4.462916 3.350604 5.175289 6.009167 5.333701 11 12 13 14 15 11 C 0.000000 12 H 1.095703 0.000000 13 H 1.087282 1.785016 0.000000 14 C 1.680352 2.301787 2.390396 0.000000 15 H 2.301787 3.125141 2.585067 1.095703 0.000000 16 H 2.390396 2.585067 3.123710 1.087282 1.785016 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3219127 2.1292205 1.4715226 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.9046874471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000086 0.000000 0.000000 Rot= 1.000000 -0.000148 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.824304905371E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.70D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.60D-04 Max=5.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.02D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.21D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.70D-07 Max=5.27D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.23D-07 Max=1.42D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=3.48D-08 Max=3.41D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.02D-09 Max=5.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001656906 -0.002422276 0.005201597 2 6 -0.004089818 -0.001221553 -0.000763006 3 6 -0.004089829 0.001221531 0.000763087 4 6 -0.001656910 0.002422283 -0.005201595 5 6 -0.003254381 -0.000669777 -0.001395117 6 6 -0.003254379 0.000669796 0.001395082 7 1 -0.000387495 -0.000226231 0.000911594 8 1 -0.000387495 0.000226233 -0.000911598 9 1 -0.000205778 0.000065100 -0.000121361 10 1 -0.000205778 -0.000065098 0.000121355 11 6 0.008409352 -0.030973881 0.013148043 12 1 -0.000074767 0.001073492 0.001015047 13 1 0.001259759 -0.003636123 0.002098846 14 6 0.008409415 0.030973874 -0.013148068 15 1 -0.000074754 -0.001073493 -0.001015054 16 1 0.001259763 0.003636124 -0.002098852 ------------------------------------------------------------------- Cartesian Forces: Max 0.030973881 RMS 0.007339738 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 = 0.000001503 at pt 19 Maximum DWI gradient std dev = 0.001186736 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14829 NET REACTION COORDINATE UP TO THIS POINT = 3.11437 # 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 -0.669389 -1.443690 -0.107247 2 6 0 0.477264 -0.716916 0.034833 3 6 0 0.477264 0.716916 -0.034835 4 6 0 -0.669388 1.443690 0.107246 5 6 0 -1.872913 0.689184 0.087772 6 6 0 -1.872913 -0.689184 -0.087772 7 1 0 -0.685703 -2.523393 -0.196646 8 1 0 -0.685702 2.523393 0.196646 9 1 0 -2.818242 1.220306 0.182567 10 1 0 -2.818243 -1.220306 -0.182565 11 6 0 1.957544 0.797138 -0.219154 12 1 0 2.273478 0.918583 -1.262481 13 1 0 2.510384 1.492616 0.409211 14 6 0 1.957543 -0.797138 0.219155 15 1 0 2.273474 -0.918583 1.262483 16 1 0 2.510385 -1.492617 -0.409209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364990 0.000000 3 C 2.447095 1.435523 0.000000 4 C 2.895335 2.447094 1.364990 0.000000 5 C 2.456756 2.739206 2.353536 1.420609 0.000000 6 C 1.420609 2.353536 2.739206 2.456757 1.389501 7 H 1.083521 2.160888 3.446488 3.978739 3.436716 8 H 3.978739 3.446488 2.160888 1.083521 2.187612 9 H 3.434885 3.825574 3.340812 2.161746 1.088450 10 H 2.161746 3.340812 3.825574 3.434885 2.147762 11 C 3.454649 2.132626 1.493866 2.724947 3.844250 12 H 3.946563 2.753954 2.184987 3.288214 4.366734 13 H 4.358850 3.025850 2.220915 3.194453 4.467899 14 C 2.724947 1.493866 2.132626 3.454649 4.110816 15 H 3.288212 2.184986 2.753954 3.946561 4.599716 16 H 3.194454 2.220916 3.025850 4.358850 4.921437 6 7 8 9 10 6 C 0.000000 7 H 2.187612 0.000000 8 H 3.436716 5.062088 0.000000 9 H 2.147762 4.325137 2.499192 0.000000 10 H 1.088450 2.499192 4.325137 2.467774 0.000000 11 C 4.110816 4.244194 3.184273 4.811297 5.184549 12 H 4.599719 4.662612 3.668953 5.301397 5.627315 13 H 4.921437 5.168207 3.364915 5.340391 6.008694 14 C 3.844249 3.184273 4.244194 5.184549 4.811297 15 H 4.366731 3.668951 4.662610 5.627312 5.301394 16 H 4.467900 3.364916 5.168208 6.008695 5.340393 11 12 13 14 15 11 C 0.000000 12 H 1.096857 0.000000 13 H 1.088194 1.783310 0.000000 14 C 1.653429 2.288833 2.363203 0.000000 15 H 2.288833 3.122598 2.568673 1.096857 0.000000 16 H 2.363203 2.568673 3.095388 1.088194 1.783310 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3427713 2.1253474 1.4712950 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.9562137857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000110 0.000000 0.000000 Rot= 1.000000 -0.000150 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802695633347E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.69D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.60D-04 Max=5.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.99D-05 Max=1.08D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.19D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.65D-07 Max=5.35D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.25D-07 Max=1.52D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.61D-08 Max=3.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.95D-09 Max=5.46D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001744039 -0.002136209 0.005086306 2 6 -0.003232957 -0.000977684 -0.000929343 3 6 -0.003232969 0.000977664 0.000929420 4 6 -0.001744043 0.002136216 -0.005086302 5 6 -0.002922515 -0.000380741 -0.001565933 6 6 -0.002922511 0.000380758 0.001565899 7 1 -0.000356313 -0.000202558 0.000880304 8 1 -0.000356313 0.000202559 -0.000880308 9 1 -0.000200364 0.000054729 -0.000158964 10 1 -0.000200363 -0.000054727 0.000158959 11 6 0.007285600 -0.024096907 0.011937479 12 1 0.000149002 0.000896708 0.001046229 13 1 0.001021555 -0.002933366 0.001912321 14 6 0.007285656 0.024096901 -0.011937506 15 1 0.000149015 -0.000896709 -0.001046235 16 1 0.001021559 0.002933366 -0.001912328 ------------------------------------------------------------------- Cartesian Forces: Max 0.024096907 RMS 0.005948976 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 = 0.000001538 at pt 29 Maximum DWI gradient std dev = 0.001561036 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14826 NET REACTION COORDINATE UP TO THIS POINT = 3.26262 # 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 -0.670380 -1.444787 -0.104398 2 6 0 0.475701 -0.717395 0.034265 3 6 0 0.475702 0.717395 -0.034267 4 6 0 -0.670380 1.444787 0.104398 5 6 0 -1.874463 0.689046 0.086827 6 6 0 -1.874464 -0.689046 -0.086826 7 1 0 -0.687968 -2.524660 -0.190823 8 1 0 -0.687967 2.524660 0.190822 9 1 0 -2.819561 1.220647 0.181341 10 1 0 -2.819562 -1.220647 -0.181339 11 6 0 1.961299 0.785589 -0.212763 12 1 0 2.275217 0.924301 -1.255662 13 1 0 2.516378 1.475331 0.421514 14 6 0 1.961299 -0.785589 0.212765 15 1 0 2.275214 -0.924301 1.255664 16 1 0 2.516379 -1.475331 -0.421512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364488 0.000000 3 C 2.448153 1.436426 0.000000 4 C 2.897107 2.448153 1.364488 0.000000 5 C 2.457565 2.739364 2.353453 1.421714 0.000000 6 C 1.421714 2.353453 2.739364 2.457565 1.388989 7 H 1.083468 2.161248 3.448124 3.980448 3.436970 8 H 3.980448 3.448123 2.161248 1.083468 2.188165 9 H 3.435864 3.825754 3.340435 2.162207 1.088459 10 H 2.162207 3.340435 3.825754 3.435864 2.147568 11 C 3.451384 2.127671 1.497836 2.731459 3.848656 12 H 3.951522 2.756326 2.184691 3.285911 4.367776 13 H 4.354205 3.020326 2.224087 3.202643 4.473226 14 C 2.731459 1.497836 2.127671 3.451384 4.111384 15 H 3.285909 2.184691 2.756326 3.951521 4.603139 16 H 3.202643 2.224087 3.020327 4.354205 4.921629 6 7 8 9 10 6 C 0.000000 7 H 2.188165 0.000000 8 H 3.436970 5.063722 0.000000 9 H 2.147568 4.325450 2.498846 0.000000 10 H 1.088459 2.498846 4.325450 2.468086 0.000000 11 C 4.111385 4.239910 3.194662 4.816765 5.184843 12 H 4.603142 4.670083 3.665232 5.301846 5.631318 13 H 4.921628 5.161658 3.379665 5.347410 6.008659 14 C 3.848655 3.194662 4.239910 5.184842 4.816764 15 H 4.367774 3.665231 4.670081 5.631315 5.301843 16 H 4.473226 3.379666 5.161658 6.008659 5.347411 11 12 13 14 15 11 C 0.000000 12 H 1.097918 0.000000 13 H 1.089112 1.781772 0.000000 14 C 1.627781 2.275641 2.337402 0.000000 15 H 2.275641 3.118347 2.551901 1.097918 0.000000 16 H 2.337402 2.551901 3.068729 1.089112 1.781772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3623904 2.1210595 1.4705696 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.9944894499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000139 0.000000 0.000000 Rot= 1.000000 -0.000157 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.785599610554E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.60D-04 Max=5.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.09D-04 Max=1.17D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.96D-05 Max=1.06D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.17D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.61D-07 Max=5.49D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.30D-07 Max=1.56D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.61D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.79D-09 Max=5.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001728521 -0.001725792 0.004933241 2 6 -0.002292332 -0.000709124 -0.001062528 3 6 -0.002292342 0.000709105 0.001062606 4 6 -0.001728526 0.001725799 -0.004933235 5 6 -0.002538415 -0.000119220 -0.001757238 6 6 -0.002538411 0.000119237 0.001757204 7 1 -0.000312575 -0.000168238 0.000840724 8 1 -0.000312574 0.000168239 -0.000840727 9 1 -0.000188233 0.000046721 -0.000202572 10 1 -0.000188232 -0.000046719 0.000202566 11 6 0.005973794 -0.016492659 0.010454274 12 1 0.000330874 0.000802422 0.001029082 13 1 0.000755380 -0.002194530 0.001724623 14 6 0.005973844 0.016492652 -0.010454302 15 1 0.000330886 -0.000802423 -0.001029087 16 1 0.000755383 0.002194531 -0.001724630 ------------------------------------------------------------------- Cartesian Forces: Max 0.016492659 RMS 0.004447876 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 = 0.000001437 at pt 29 Maximum DWI gradient std dev = 0.002306950 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14814 NET REACTION COORDINATE UP TO THIS POINT = 3.41076 # 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 -0.671666 -1.445903 -0.100654 2 6 0 0.474333 -0.717832 0.033408 3 6 0 0.474333 0.717832 -0.033409 4 6 0 -0.671665 1.445903 0.100654 5 6 0 -1.876251 0.689047 0.085378 6 6 0 -1.876251 -0.689047 -0.085378 7 1 0 -0.690573 -2.526014 -0.183302 8 1 0 -0.690572 2.526014 0.183302 9 1 0 -2.821202 1.221058 0.179227 10 1 0 -2.821203 -1.221058 -0.179226 11 6 0 1.965312 0.775846 -0.205276 12 1 0 2.279005 0.931659 -1.246749 13 1 0 2.521945 1.458662 0.436580 14 6 0 1.965312 -0.775846 0.205277 15 1 0 2.279002 -0.931659 1.246752 16 1 0 2.521946 -1.458663 -0.436577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364321 0.000000 3 C 2.449405 1.437218 0.000000 4 C 2.898805 2.449405 1.364321 0.000000 5 C 2.458383 2.739937 2.353760 1.422706 0.000000 6 C 1.422706 2.353760 2.739937 2.458383 1.388632 7 H 1.083433 2.161826 3.449929 3.982100 3.437243 8 H 3.982100 3.449929 2.161826 1.083433 2.188578 9 H 3.436790 3.826370 3.340509 2.162692 1.088474 10 H 2.162692 3.340509 3.826370 3.436790 2.147428 11 C 3.449749 2.123926 1.501973 2.737923 3.853521 12 H 3.958888 2.759794 2.185122 3.284265 4.370306 13 H 4.350203 3.015359 2.227652 3.211254 4.478814 14 C 2.737923 1.501973 2.123926 3.449749 4.113137 15 H 3.284264 2.185122 2.759794 3.958886 4.608861 16 H 3.211255 2.227652 3.015359 4.350204 4.922319 6 7 8 9 10 6 C 0.000000 7 H 2.188578 0.000000 8 H 3.437243 5.065312 0.000000 9 H 2.147428 4.325686 2.498502 0.000000 10 H 1.088474 2.498502 4.325686 2.468282 0.000000 11 C 4.113137 4.237510 3.204342 4.822528 5.186427 12 H 4.608864 4.680258 3.661339 5.303704 5.637900 13 H 4.922319 5.155790 3.394651 5.354615 6.009105 14 C 3.853521 3.204342 4.237509 5.186426 4.822528 15 H 4.370304 3.661338 4.680257 5.637897 5.303701 16 H 4.478815 3.394652 5.155790 6.009105 5.354617 11 12 13 14 15 11 C 0.000000 12 H 1.098794 0.000000 13 H 1.089980 1.780547 0.000000 14 C 1.605086 2.263263 2.314383 0.000000 15 H 2.263263 3.112797 2.535554 1.098794 0.000000 16 H 2.314383 2.535555 3.045191 1.089980 1.780547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3795846 2.1162731 1.4691190 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 190.0103597942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000171 0.000000 0.000000 Rot= 1.000000 -0.000175 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.773028831934E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.60D-04 Max=5.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.09D-04 Max=1.17D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.94D-05 Max=1.04D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.15D-06 Max=2.93D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.57D-07 Max=5.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.33D-07 Max=1.57D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.51D-08 Max=3.55D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.59D-09 Max=4.91D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001570061 -0.001168526 0.004721360 2 6 -0.001302209 -0.000426112 -0.001137073 3 6 -0.001302218 0.000426094 0.001137149 4 6 -0.001570067 0.001168532 -0.004721352 5 6 -0.002084685 0.000101669 -0.001970774 6 6 -0.002084680 -0.000101653 0.001970740 7 1 -0.000252193 -0.000120785 0.000789109 8 1 -0.000252192 0.000120785 -0.000789111 9 1 -0.000165964 0.000043180 -0.000253891 10 1 -0.000165963 -0.000043179 0.000253885 11 6 0.004468065 -0.008864893 0.008829432 12 1 0.000450355 0.000794824 0.000975292 13 1 0.000456669 -0.001466788 0.001537757 14 6 0.004468107 0.008864886 -0.008829462 15 1 0.000450367 -0.000794824 -0.000975297 16 1 0.000456670 0.001466788 -0.001537764 ------------------------------------------------------------------- Cartesian Forces: Max 0.008864893 RMS 0.003036903 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 = 0.000001102 at pt 33 Maximum DWI gradient std dev = 0.003610718 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14771 NET REACTION COORDINATE UP TO THIS POINT = 3.55847 # 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 -0.673206 -1.446809 -0.095675 2 6 0 0.473440 -0.718145 0.032174 3 6 0 0.473440 0.718145 -0.032176 4 6 0 -0.673206 1.446809 0.095675 5 6 0 -1.878235 0.689250 0.083109 6 6 0 -1.878235 -0.689250 -0.083108 7 1 0 -0.693344 -2.527256 -0.173514 8 1 0 -0.693343 2.527256 0.173514 9 1 0 -2.823136 1.221638 0.175555 10 1 0 -2.823136 -1.221637 -0.175554 11 6 0 1.969261 0.769735 -0.196471 12 1 0 2.285330 0.942354 -1.235131 13 1 0 2.525900 1.444045 0.455483 14 6 0 1.969261 -0.769736 0.196472 15 1 0 2.285327 -0.942354 1.235133 16 1 0 2.525901 -1.444046 -0.455480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364585 0.000000 3 C 2.450685 1.437731 0.000000 4 C 2.899938 2.450684 1.364585 0.000000 5 C 2.459025 2.741118 2.354676 1.423429 0.000000 6 C 1.423429 2.354676 2.741118 2.459026 1.388484 7 H 1.083435 2.162539 3.451665 3.983223 3.437402 8 H 3.983223 3.451665 2.162539 1.083435 2.188700 9 H 3.437495 3.827627 3.341268 2.163165 1.088495 10 H 2.163165 3.341268 3.827627 3.437495 2.147379 11 C 3.450487 2.122157 1.505701 2.743430 3.858480 12 H 3.969811 2.765189 2.186394 3.283055 4.374596 13 H 4.346849 3.011121 2.230994 3.219277 4.483836 14 C 2.743430 1.505701 2.122157 3.450487 4.116396 15 H 3.283054 2.186394 2.765188 3.969809 4.617851 16 H 3.219278 2.230994 3.011121 4.346849 4.923153 6 7 8 9 10 6 C 0.000000 7 H 2.188700 0.000000 8 H 3.437402 5.066411 0.000000 9 H 2.147379 4.325745 2.498132 0.000000 10 H 1.088495 2.498132 4.325745 2.468374 0.000000 11 C 4.116396 4.237941 3.211734 4.828011 5.189709 12 H 4.617853 4.694436 3.656322 5.307020 5.648185 13 H 4.923153 5.150767 3.408281 5.360971 6.009681 14 C 3.858480 3.211734 4.237941 5.189708 4.828011 15 H 4.374594 3.656321 4.694434 5.648182 5.307018 16 H 4.483837 3.408282 5.150767 6.009681 5.360972 11 12 13 14 15 11 C 0.000000 12 H 1.099323 0.000000 13 H 1.090681 1.779815 0.000000 14 C 1.588828 2.254027 2.297337 0.000000 15 H 2.254027 3.107142 2.522030 1.099323 0.000000 16 H 2.297337 2.522030 3.028353 1.090681 1.779815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3921138 2.1113556 1.4668459 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.9950244702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000187 0.000000 0.000000 Rot= 1.000000 -0.000202 0.000000 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.764075162832E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.67D-03 Max=3.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.59D-04 Max=5.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.09D-04 Max=1.17D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.92D-05 Max=1.03D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.13D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.54D-07 Max=5.66D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.35D-07 Max=1.54D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.38D-08 Max=3.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.38D-09 Max=4.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001252345 -0.000539748 0.004430207 2 6 -0.000444878 -0.000172277 -0.001117168 3 6 -0.000444886 0.000172263 0.001117236 4 6 -0.001252351 0.000539754 -0.004430197 5 6 -0.001584552 0.000245658 -0.002186251 6 6 -0.001584546 -0.000245644 0.002186220 7 1 -0.000178002 -0.000065526 0.000723449 8 1 -0.000178001 0.000065526 -0.000723450 9 1 -0.000131892 0.000046308 -0.000310187 10 1 -0.000131891 -0.000046307 0.000310181 11 6 0.002950010 -0.002928731 0.007414701 12 1 0.000485728 0.000842256 0.000912202 13 1 0.000155911 -0.000882132 0.001366872 14 6 0.002950045 0.002928723 -0.007414731 15 1 0.000485738 -0.000842257 -0.000912206 16 1 0.000155912 0.000882132 -0.001366878 ------------------------------------------------------------------- Cartesian Forces: Max 0.007414731 RMS 0.002118317 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 = 0.000000426 at pt 33 Maximum DWI gradient std dev = 0.004438102 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14691 NET REACTION COORDINATE UP TO THIS POINT = 3.70538 # 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 -0.674662 -1.447193 -0.089873 2 6 0 0.473213 -0.718251 0.030718 3 6 0 0.473213 0.718250 -0.030719 4 6 0 -0.674661 1.447193 0.089873 5 6 0 -1.880079 0.689631 0.080009 6 6 0 -1.880079 -0.689631 -0.080008 7 1 0 -0.695661 -2.528039 -0.162372 8 1 0 -0.695660 2.528039 0.162371 9 1 0 -2.824979 1.222462 0.170104 10 1 0 -2.824980 -1.222462 -0.170102 11 6 0 1.972396 0.768046 -0.187020 12 1 0 2.293264 0.956476 -1.221579 13 1 0 2.526789 1.433141 0.476940 14 6 0 1.972396 -0.768046 0.187021 15 1 0 2.293262 -0.956476 1.221581 16 1 0 2.526790 -1.433142 -0.476937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365106 0.000000 3 C 2.451583 1.437814 0.000000 4 C 2.899962 2.451583 1.365106 0.000000 5 C 2.459249 2.742725 2.356069 1.423738 0.000000 6 C 1.423738 2.356069 2.742725 2.459249 1.388513 7 H 1.083478 2.163073 3.452824 3.983283 3.437295 8 H 3.983283 3.452824 2.163073 1.083478 2.188465 9 H 3.437806 3.829343 3.342549 2.163517 1.088514 10 H 2.163517 3.342548 3.829343 3.437806 2.147438 11 C 3.453062 2.122272 1.508131 2.746784 3.862514 12 H 3.983336 2.772282 2.188032 3.281660 4.379741 13 H 4.343604 3.007454 2.232927 3.224795 4.486741 14 C 2.746784 1.508131 2.122272 3.453061 4.120416 15 H 3.281659 2.188032 2.772281 3.983335 4.629214 16 H 3.224796 2.232927 3.007454 4.343604 4.923093 6 7 8 9 10 6 C 0.000000 7 H 2.188465 0.000000 8 H 3.437295 5.066497 0.000000 9 H 2.147438 4.325598 2.497717 0.000000 10 H 1.088514 2.497717 4.325598 2.468480 0.000000 11 C 4.120417 4.240673 3.215303 4.832064 5.193960 12 H 4.629216 4.711416 3.649493 5.310739 5.661254 13 H 4.923092 5.146246 3.417885 5.364696 6.009353 14 C 3.862514 3.215303 4.240673 5.193959 4.832064 15 H 4.379739 3.649492 4.711415 5.661251 5.310737 16 H 4.486742 3.417885 5.146247 6.009353 5.364697 11 12 13 14 15 11 C 0.000000 12 H 1.099443 0.000000 13 H 1.091122 1.779525 0.000000 14 C 1.580976 2.249686 2.288369 0.000000 15 H 2.249686 3.102969 2.513821 1.099443 0.000000 16 H 2.288369 2.513821 3.020837 1.091122 1.779525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3990672 2.1073910 1.4643090 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.9600617492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000156 0.000000 0.000000 Rot= 1.000000 -0.000220 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756992799977E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0030 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.67D-03 Max=3.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.59D-04 Max=5.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.08D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.91D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.12D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.51D-07 Max=5.68D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.36D-07 Max=1.51D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.29D-08 Max=3.38D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.23D-09 Max=4.46D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000895233 -0.000084014 0.004089126 2 6 0.000027878 -0.000010512 -0.001013363 3 6 0.000027871 0.000010501 0.001013436 4 6 -0.000895237 0.000084018 -0.004089116 5 6 -0.001150395 0.000292885 -0.002346253 6 6 -0.001150388 -0.000292872 0.002346222 7 1 -0.000111764 -0.000023934 0.000652966 8 1 -0.000111764 0.000023934 -0.000652969 9 1 -0.000095396 0.000052834 -0.000358421 10 1 -0.000095395 -0.000052832 0.000358414 11 6 0.001826928 -0.000037236 0.006524186 12 1 0.000458204 0.000869552 0.000864667 13 1 -0.000060242 -0.000566089 0.001240034 14 6 0.001826959 0.000037228 -0.006524216 15 1 0.000458215 -0.000869553 -0.000864673 16 1 -0.000060243 0.000566088 -0.001240041 ------------------------------------------------------------------- Cartesian Forces: Max 0.006524216 RMS 0.001774013 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 = 0.000000018 at pt 15 Maximum DWI gradient std dev = 0.004234382 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14739 NET REACTION COORDINATE UP TO THIS POINT = 3.85277 # 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 -0.675805 -1.447145 -0.083937 2 6 0 0.473386 -0.718195 0.029275 3 6 0 0.473387 0.718195 -0.029276 4 6 0 -0.675804 1.447145 0.083936 5 6 0 -1.881570 0.690081 0.076384 6 6 0 -1.881570 -0.690081 -0.076384 7 1 0 -0.697257 -2.528384 -0.151199 8 1 0 -0.697256 2.528385 0.151198 9 1 0 -2.826457 1.223488 0.163328 10 1 0 -2.826457 -1.223487 -0.163326 11 6 0 1.974576 0.768838 -0.177555 12 1 0 2.301439 0.972258 -1.207274 13 1 0 2.525033 1.424857 0.499040 14 6 0 1.974575 -0.768839 0.177557 15 1 0 2.301436 -0.972259 1.207276 16 1 0 2.525034 -1.424857 -0.499038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365586 0.000000 3 C 2.452004 1.437583 0.000000 4 C 2.899155 2.452004 1.365586 0.000000 5 C 2.459128 2.744318 2.357494 1.423754 0.000000 6 C 1.423754 2.357493 2.744318 2.459128 1.388591 7 H 1.083542 2.163276 3.453339 3.982535 3.436992 8 H 3.982535 3.453339 2.163276 1.083542 2.188048 9 H 3.437837 3.831066 3.343858 2.163708 1.088528 10 H 2.163708 3.343857 3.831066 3.437837 2.147560 11 C 3.455990 2.123115 1.509344 2.748271 3.865301 12 H 3.997422 2.780011 2.189521 3.279744 4.384629 13 H 4.339772 3.003765 2.233325 3.227719 4.487392 14 C 2.748271 1.509344 2.123115 3.455989 4.124141 15 H 3.279743 2.189521 2.780011 3.997420 4.641103 16 H 3.227719 2.233325 3.003765 4.339772 4.921609 6 7 8 9 10 6 C 0.000000 7 H 2.188048 0.000000 8 H 3.436992 5.065803 0.000000 9 H 2.147560 4.325386 2.497278 0.000000 10 H 1.088528 2.497278 4.325386 2.468681 0.000000 11 C 4.124142 4.243944 3.216018 4.834545 5.198027 12 H 4.641105 4.728845 3.641312 5.313848 5.675072 13 H 4.921608 5.141408 3.423728 5.365789 6.007570 14 C 3.865301 3.216018 4.243944 5.198026 4.834544 15 H 4.384627 3.641311 4.728843 5.675070 5.313846 16 H 4.487392 3.423729 5.141408 6.007571 5.365790 11 12 13 14 15 11 C 0.000000 12 H 1.099336 0.000000 13 H 1.091396 1.779424 0.000000 14 C 1.578149 2.248558 2.284437 0.000000 15 H 2.248558 3.100194 2.509533 1.099336 0.000000 16 H 2.284437 2.509533 3.019442 1.091396 1.779424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4029120 2.1047482 1.4621015 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.9271107761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000112 0.000000 0.000000 Rot= 1.000000 -0.000226 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750626263794E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0030 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.67D-03 Max=3.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.58D-04 Max=5.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.08D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.91D-05 Max=1.01D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.10D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.48D-07 Max=5.67D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.37D-07 Max=1.49D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.23D-08 Max=3.33D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.15D-09 Max=4.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629546 0.000106902 0.003752553 2 6 0.000175514 0.000063037 -0.000890943 3 6 0.000175508 -0.000063045 0.000891006 4 6 -0.000629552 -0.000106898 -0.003752540 5 6 -0.000841251 0.000287851 -0.002424021 6 6 -0.000841245 -0.000287840 0.002423990 7 1 -0.000068399 -0.000005075 0.000588474 8 1 -0.000068399 0.000005076 -0.000588475 9 1 -0.000067446 0.000056111 -0.000389804 10 1 -0.000067445 -0.000056111 0.000389798 11 6 0.001183276 0.000891488 0.005985425 12 1 0.000416780 0.000850563 0.000829415 13 1 -0.000168941 -0.000440935 0.001150642 14 6 0.001183301 -0.000891496 -0.005985456 15 1 0.000416788 -0.000850563 -0.000829419 16 1 -0.000168941 0.000440935 -0.001150647 ------------------------------------------------------------------- Cartesian Forces: Max 0.005985456 RMS 0.001628489 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 = 0.000000034 at pt 47 Maximum DWI gradient std dev = 0.004898934 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14811 NET REACTION COORDINATE UP TO THIS POINT = 4.00088 # 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 -0.676684 -1.446933 -0.078085 2 6 0 0.473673 -0.718063 0.027911 3 6 0 0.473673 0.718063 -0.027912 4 6 0 -0.676684 1.446934 0.078084 5 6 0 -1.882754 0.690544 0.072424 6 6 0 -1.882754 -0.690544 -0.072423 7 1 0 -0.698329 -2.528533 -0.140360 8 1 0 -0.698329 2.528533 0.140360 9 1 0 -2.827615 1.224616 0.155604 10 1 0 -2.827615 -1.224615 -0.155602 11 6 0 1.976139 0.770481 -0.168135 12 1 0 2.309466 0.988571 -1.192563 13 1 0 2.521775 1.417500 0.521264 14 6 0 1.976138 -0.770481 0.168136 15 1 0 2.309464 -0.988571 1.192565 16 1 0 2.521776 -1.417500 -0.521262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365946 0.000000 3 C 2.452152 1.437211 0.000000 4 C 2.898078 2.452152 1.365946 0.000000 5 C 2.458875 2.745706 2.358723 1.423644 0.000000 6 C 1.423644 2.358723 2.745707 2.458875 1.388663 7 H 1.083607 2.163262 3.453494 3.981522 3.436654 8 H 3.981522 3.453494 2.163262 1.083607 2.187620 9 H 3.437774 3.832598 3.344963 2.163779 1.088538 10 H 2.163779 3.344963 3.832599 3.437774 2.147695 11 C 3.458685 2.124053 1.509905 2.748760 3.867210 12 H 4.011338 2.787883 2.190827 3.277458 4.389045 13 H 4.335244 2.999792 2.232830 3.229151 4.486625 14 C 2.748760 1.509905 2.124053 3.458685 4.127324 15 H 3.277457 2.190827 2.787883 4.011337 4.652831 16 H 3.229152 2.232830 2.999792 4.335244 4.918963 6 7 8 9 10 6 C 0.000000 7 H 2.187620 0.000000 8 H 3.436654 5.064851 0.000000 9 H 2.147695 4.325225 2.496856 0.000000 10 H 1.088538 2.496856 4.325225 2.468923 0.000000 11 C 4.127325 4.247004 3.215384 4.836021 5.201598 12 H 4.652832 4.745944 3.632492 5.316284 5.688856 13 H 4.918962 5.135951 3.427617 5.365342 6.004573 14 C 3.867210 3.215384 4.247004 5.201597 4.836021 15 H 4.389044 3.632491 4.745943 5.688854 5.316282 16 H 4.486625 3.427617 5.135951 6.004574 5.365343 11 12 13 14 15 11 C 0.000000 12 H 1.099147 0.000000 13 H 1.091615 1.779399 0.000000 14 C 1.577226 2.248749 2.282472 0.000000 15 H 2.248749 3.098052 2.506969 1.099147 0.000000 16 H 2.282472 2.506970 3.020610 1.091615 1.779399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4055042 2.1030373 1.4602728 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.9017840593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000085 0.000000 0.000000 Rot= 1.000000 -0.000229 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.744674280174E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0030 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.58D-04 Max=5.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.08D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.90D-05 Max=1.01D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.09D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.45D-07 Max=5.64D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.37D-07 Max=1.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.19D-08 Max=3.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.10D-09 Max=4.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000461715 0.000136347 0.003443668 2 6 0.000183860 0.000085285 -0.000786885 3 6 0.000183854 -0.000085291 0.000786942 4 6 -0.000461718 -0.000136343 -0.003443656 5 6 -0.000629625 0.000268071 -0.002432715 6 6 -0.000629618 -0.000268062 0.002432688 7 1 -0.000043759 0.000000034 0.000532549 8 1 -0.000043759 -0.000000033 -0.000532550 9 1 -0.000048919 0.000054399 -0.000405166 10 1 -0.000048919 -0.000054398 0.000405160 11 6 0.000834727 0.001081461 0.005581641 12 1 0.000379297 0.000804938 0.000798088 13 1 -0.000213879 -0.000396304 0.001073756 14 6 0.000834748 -0.001081468 -0.005581667 15 1 0.000379305 -0.000804939 -0.000798092 16 1 -0.000213880 0.000396304 -0.001073761 ------------------------------------------------------------------- Cartesian Forces: Max 0.005581667 RMS 0.001519292 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 = 0.000000019 at pt 73 Maximum DWI gradient std dev = 0.005434381 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14828 NET REACTION COORDINATE UP TO THIS POINT = 4.14916 # 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 -0.677390 -1.446721 -0.072347 2 6 0 0.473949 -0.717909 0.026613 3 6 0 0.473949 0.717909 -0.026614 4 6 0 -0.677390 1.446722 0.072346 5 6 0 -1.883708 0.691003 0.068227 6 6 0 -1.883708 -0.691002 -0.068227 7 1 0 -0.699092 -2.528642 -0.129859 8 1 0 -0.699092 2.528642 0.129859 9 1 0 -2.828556 1.225759 0.147179 10 1 0 -2.828556 -1.225759 -0.147178 11 6 0 1.977346 0.772321 -0.158732 12 1 0 2.317328 1.004941 -1.177527 13 1 0 2.517740 1.410252 0.543476 14 6 0 1.977345 -0.772322 0.158734 15 1 0 2.317326 -1.004942 1.177529 16 1 0 2.517741 -1.410252 -0.543473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366214 0.000000 3 C 2.452202 1.436804 0.000000 4 C 2.897059 2.452202 1.366214 0.000000 5 C 2.458623 2.746873 2.359717 1.423493 0.000000 6 C 1.423493 2.359717 2.746873 2.458623 1.388725 7 H 1.083666 2.163161 3.453517 3.980562 3.436374 8 H 3.980562 3.453517 2.163161 1.083666 2.187243 9 H 3.437711 3.833917 3.345841 2.163779 1.088547 10 H 2.163779 3.345841 3.833917 3.437711 2.147815 11 C 3.461103 2.124933 1.510172 2.748788 3.868573 12 H 4.024974 2.795749 2.192039 3.275010 4.393082 13 H 4.330172 2.995546 2.231910 3.229884 4.485078 14 C 2.748788 1.510172 2.124933 3.461103 4.130042 15 H 3.275009 2.192039 2.795749 4.024973 4.664275 16 H 3.229884 2.231911 2.995547 4.330172 4.915506 6 7 8 9 10 6 C 0.000000 7 H 2.187243 0.000000 8 H 3.436374 5.063949 0.000000 9 H 2.147815 4.325147 2.496482 0.000000 10 H 1.088547 2.496482 4.325147 2.469126 0.000000 11 C 4.130042 4.249766 3.214229 4.836929 5.204724 12 H 4.664277 4.762627 3.623494 5.318245 5.702435 13 H 4.915506 5.129939 3.430726 5.364138 6.000703 14 C 3.868573 3.214229 4.249766 5.204724 4.836929 15 H 4.393080 3.623494 4.762626 5.702433 5.318243 16 H 4.485079 3.430727 5.129939 6.000704 5.364139 11 12 13 14 15 11 C 0.000000 12 H 1.098928 0.000000 13 H 1.091823 1.779408 0.000000 14 C 1.576929 2.249410 2.281158 0.000000 15 H 2.249410 3.096114 2.505065 1.098928 0.000000 16 H 2.281158 2.505065 3.022698 1.091823 1.779408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4074570 2.1018931 1.4587184 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.8823154099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000071 0.000000 0.000000 Rot= 1.000000 -0.000232 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.739093455508E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0030 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.57D-04 Max=5.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.08D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.90D-05 Max=1.00D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.07D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.42D-07 Max=5.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=1.36D-07 Max=1.46D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.16D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=4.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356412 0.000104316 0.003165609 2 6 0.000153320 0.000084014 -0.000707334 3 6 0.000153315 -0.000084018 0.000707387 4 6 -0.000356416 -0.000104313 -0.003165596 5 6 -0.000481377 0.000244564 -0.002390315 6 6 -0.000481372 -0.000244556 0.002390289 7 1 -0.000030138 -0.000000249 0.000484390 8 1 -0.000030138 0.000000250 -0.000484391 9 1 -0.000036762 0.000049393 -0.000407758 10 1 -0.000036761 -0.000049393 0.000407752 11 6 0.000633747 0.001041451 0.005223828 12 1 0.000346350 0.000749236 0.000766266 13 1 -0.000228739 -0.000378389 0.000999268 14 6 0.000633766 -0.001041457 -0.005223854 15 1 0.000346357 -0.000749236 -0.000766270 16 1 -0.000228740 0.000378389 -0.000999273 ------------------------------------------------------------------- Cartesian Forces: Max 0.005223854 RMS 0.001419182 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 = 0.000000014 at pt 49 Maximum DWI gradient std dev = 0.005902275 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 4.29747 # 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 -0.677984 -1.446569 -0.066703 2 6 0 0.474179 -0.717756 0.025355 3 6 0 0.474179 0.717756 -0.025356 4 6 0 -0.677984 1.446569 0.066703 5 6 0 -1.884493 0.691450 0.063856 6 6 0 -1.884493 -0.691449 -0.063856 7 1 0 -0.699678 -2.528775 -0.119627 8 1 0 -0.699677 2.528775 0.119626 9 1 0 -2.829352 1.226863 0.138229 10 1 0 -2.829353 -1.226863 -0.138228 11 6 0 1.978336 0.774143 -0.149329 12 1 0 2.325052 1.021197 -1.162193 13 1 0 2.513277 1.402813 0.565613 14 6 0 1.978336 -0.774143 0.149330 15 1 0 2.325050 -1.021197 1.162195 16 1 0 2.513278 -1.402814 -0.565611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366428 0.000000 3 C 2.452243 1.436407 0.000000 4 C 2.896213 2.452243 1.366428 0.000000 5 C 2.458421 2.747849 2.360505 1.423333 0.000000 6 C 1.423333 2.360505 2.747850 2.458421 1.388784 7 H 1.083716 2.163042 3.453519 3.979768 3.436175 8 H 3.979768 3.453518 2.163042 1.083716 2.186930 9 H 3.437677 3.835050 3.346531 2.163740 1.088558 10 H 2.163740 3.346531 3.835050 3.437677 2.147911 11 C 3.463297 2.125739 1.510310 2.748611 3.869591 12 H 4.038340 2.803561 2.193218 3.272514 4.396839 13 H 4.324692 2.991089 2.230800 3.230321 4.483100 14 C 2.748611 1.510310 2.125739 3.463297 4.132398 15 H 3.272514 2.193217 2.803561 4.038339 4.675442 16 H 3.230322 2.230800 2.991089 4.324692 4.911472 6 7 8 9 10 6 C 0.000000 7 H 2.186930 0.000000 8 H 3.436175 5.063206 0.000000 9 H 2.147911 4.325139 2.496164 0.000000 10 H 1.088558 2.496164 4.325139 2.469251 0.000000 11 C 4.132398 4.252283 3.212916 4.837511 5.207497 12 H 4.675443 4.778936 3.614532 5.319895 5.715782 13 H 4.911472 5.123478 3.433624 5.362584 5.996189 14 C 3.869591 3.212916 4.252282 5.207496 4.837511 15 H 4.396838 3.614531 4.778935 5.715780 5.319893 16 H 4.483101 3.433625 5.123478 5.996190 5.362585 11 12 13 14 15 11 C 0.000000 12 H 1.098700 0.000000 13 H 1.092030 1.779431 0.000000 14 C 1.576828 2.250233 2.280043 0.000000 15 H 2.250233 3.094212 2.503431 1.098700 0.000000 16 H 2.280043 2.503431 3.025097 1.092030 1.779431 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4089674 2.1010965 1.4573546 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.8665412701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000063 0.000000 0.000000 Rot= 1.000000 -0.000233 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.733871950783E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.57D-04 Max=5.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.07D-04 Max=1.15D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.89D-05 Max=1.00D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.39D-07 Max=5.56D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=1.36D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.13D-08 Max=3.25D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.04D-09 Max=4.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000285341 0.000062065 0.002913607 2 6 0.000119592 0.000074314 -0.000646533 3 6 0.000119589 -0.000074317 0.000646583 4 6 -0.000285344 -0.000062063 -0.002913596 5 6 -0.000374062 0.000219242 -0.002310830 6 6 -0.000374057 -0.000219235 0.002310807 7 1 -0.000022201 -0.000001687 0.000442376 8 1 -0.000022201 0.000001688 -0.000442377 9 1 -0.000028283 0.000043018 -0.000400741 10 1 -0.000028283 -0.000043017 0.000400735 11 6 0.000504282 0.000939439 0.004882188 12 1 0.000316063 0.000690884 0.000732764 13 1 -0.000230059 -0.000367399 0.000925162 14 6 0.000504297 -0.000939445 -0.004882210 15 1 0.000316069 -0.000690885 -0.000732767 16 1 -0.000230061 0.000367399 -0.000925167 ------------------------------------------------------------------- Cartesian Forces: Max 0.004882210 RMS 0.001323352 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 = 0.000000013 at pt 11 Maximum DWI gradient std dev = 0.006376896 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 4.44578 # 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 -0.678500 -1.446484 -0.061132 2 6 0 0.474364 -0.717614 0.024114 3 6 0 0.474364 0.717614 -0.024115 4 6 0 -0.678500 1.446484 0.061132 5 6 0 -1.885149 0.691879 0.059355 6 6 0 -1.885149 -0.691879 -0.059355 7 1 0 -0.700156 -2.528942 -0.109590 8 1 0 -0.700155 2.528943 0.109590 9 1 0 -2.830046 1.227903 0.128886 10 1 0 -2.830046 -1.227902 -0.128885 11 6 0 1.979180 0.775878 -0.139917 12 1 0 2.332653 1.037271 -1.146577 13 1 0 2.508550 1.395088 0.587636 14 6 0 1.979180 -0.775878 0.139918 15 1 0 2.332651 -1.037271 1.146579 16 1 0 2.508551 -1.395088 -0.587634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366606 0.000000 3 C 2.452302 1.436039 0.000000 4 C 2.895550 2.452302 1.366606 0.000000 5 C 2.458275 2.748675 2.361129 1.423178 0.000000 6 C 1.423178 2.361129 2.748675 2.458275 1.388841 7 H 1.083759 2.162934 3.453539 3.979149 3.436051 8 H 3.979149 3.453539 2.162934 1.083759 2.186672 9 H 3.437674 3.836031 3.347077 2.163682 1.088570 10 H 2.163682 3.347077 3.836031 3.437674 2.147982 11 C 3.465309 2.126476 1.510390 2.748344 3.870376 12 H 4.051453 2.811295 2.194388 3.270024 4.400389 13 H 4.318879 2.986466 2.229601 3.230655 4.480868 14 C 2.748344 1.510390 2.126476 3.465309 4.134470 15 H 3.270023 2.194388 2.811295 4.051452 4.686348 16 H 3.230656 2.229602 2.986466 4.318880 4.906998 6 7 8 9 10 6 C 0.000000 7 H 2.186672 0.000000 8 H 3.436051 5.062632 0.000000 9 H 2.147982 4.325181 2.495898 0.000000 10 H 1.088570 2.495898 4.325181 2.469297 0.000000 11 C 4.134471 4.254598 3.211593 4.837896 5.209982 12 H 4.686349 4.794909 3.605685 5.321335 5.728889 13 H 4.906997 5.116633 3.436560 5.360877 5.991167 14 C 3.870376 3.211593 4.254598 5.209982 4.837896 15 H 4.400388 3.605685 4.794908 5.728887 5.321333 16 H 4.480869 3.436561 5.116633 5.991168 5.360878 11 12 13 14 15 11 C 0.000000 12 H 1.098468 0.000000 13 H 1.092239 1.779457 0.000000 14 C 1.576787 2.251116 2.278986 0.000000 15 H 2.251116 3.092295 2.501945 1.098468 0.000000 16 H 2.278986 2.501945 3.027597 1.092239 1.779457 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4101364 2.1005244 1.4561336 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.8531476887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000057 0.000000 0.000000 Rot= 1.000000 -0.000234 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729003335797E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.56D-04 Max=5.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.07D-04 Max=1.15D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.89D-05 Max=1.00D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.36D-07 Max=5.52D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=1.35D-07 Max=1.43D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.11D-08 Max=3.23D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.01D-09 Max=4.45D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232952 0.000028117 0.002681339 2 6 0.000092090 0.000062825 -0.000596908 3 6 0.000092087 -0.000062828 0.000596952 4 6 -0.000232956 -0.000028113 -0.002681324 5 6 -0.000294249 0.000192760 -0.002204399 6 6 -0.000294246 -0.000192755 0.002204373 7 1 -0.000017097 -0.000002717 0.000404898 8 1 -0.000017097 0.000002717 -0.000404896 9 1 -0.000021919 0.000036421 -0.000386678 10 1 -0.000021918 -0.000036421 0.000386674 11 6 0.000411759 0.000826117 0.004547169 12 1 0.000287399 0.000632659 0.000697472 13 1 -0.000225039 -0.000357005 0.000851558 14 6 0.000411772 -0.000826123 -0.004547192 15 1 0.000287405 -0.000632659 -0.000697476 16 1 -0.000225040 0.000357005 -0.000851562 ------------------------------------------------------------------- Cartesian Forces: Max 0.004547192 RMS 0.001230065 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 = 0.000000014 at pt 11 Maximum DWI gradient std dev = 0.006884640 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14832 NET REACTION COORDINATE UP TO THIS POINT = 4.59410 # 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 -0.678956 -1.446452 -0.055614 2 6 0 0.474510 -0.717486 0.022878 3 6 0 0.474511 0.717486 -0.022879 4 6 0 -0.678955 1.446452 0.055613 5 6 0 -1.885706 0.692286 0.054757 6 6 0 -1.885706 -0.692286 -0.054757 7 1 0 -0.700562 -2.529136 -0.099693 8 1 0 -0.700562 2.529136 0.099693 9 1 0 -2.830659 1.228866 0.119251 10 1 0 -2.830659 -1.228866 -0.119250 11 6 0 1.979916 0.777507 -0.130496 12 1 0 2.340141 1.053138 -1.130690 13 1 0 2.503635 1.387048 0.609520 14 6 0 1.979916 -0.777507 0.130497 15 1 0 2.340139 -1.053138 1.130692 16 1 0 2.503635 -1.387049 -0.609518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366761 0.000000 3 C 2.452384 1.435702 0.000000 4 C 2.895042 2.452384 1.366761 0.000000 5 C 2.458177 2.749381 2.361628 1.423030 0.000000 6 C 1.423030 2.361628 2.749381 2.458177 1.388897 7 H 1.083796 2.162844 3.453585 3.978679 3.435984 8 H 3.978679 3.453585 2.162844 1.083796 2.186459 9 H 3.437693 3.836889 3.347515 2.163613 1.088583 10 H 2.163613 3.347515 3.836889 3.437693 2.148032 11 C 3.467160 2.127151 1.510440 2.748040 3.870997 12 H 4.064318 2.818937 2.195560 3.267561 4.403780 13 H 4.312773 2.981704 2.228360 3.230978 4.478478 14 C 2.748040 1.510440 2.127151 3.467160 4.136310 15 H 3.267560 2.195560 2.818937 4.064317 4.697010 16 H 3.230979 2.228360 2.981704 4.312773 4.902164 6 7 8 9 10 6 C 0.000000 7 H 2.186459 0.000000 8 H 3.435984 5.062200 0.000000 9 H 2.148032 4.325255 2.495676 0.000000 10 H 1.088583 2.495676 4.325255 2.469278 0.000000 11 C 4.136310 4.256735 3.210320 4.838153 5.212225 12 H 4.697012 4.810563 3.596982 5.322631 5.741753 13 H 4.902164 5.109438 3.439646 5.359111 5.985717 14 C 3.870997 3.210320 4.256735 5.212225 4.838153 15 H 4.403779 3.596982 4.810562 5.741751 5.322629 16 H 4.478479 3.439646 5.109439 5.985717 5.359112 11 12 13 14 15 11 C 0.000000 12 H 1.098236 0.000000 13 H 1.092450 1.779483 0.000000 14 C 1.576764 2.252025 2.277947 0.000000 15 H 2.252025 3.090347 2.500572 1.098236 0.000000 16 H 2.277947 2.500572 3.030127 1.092450 1.779483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4110424 2.1001047 1.4550297 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.8414469266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000052 0.000000 0.000000 Rot= 1.000000 -0.000234 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724483426361E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.56D-04 Max=5.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.07D-04 Max=1.15D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.89D-05 Max=9.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.04D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.34D-07 Max=5.47D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=1.34D-07 Max=1.42D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.08D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.99D-09 Max=4.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191602 0.000005957 0.002463250 2 6 0.000071650 0.000051950 -0.000552575 3 6 0.000071648 -0.000051951 0.000552613 4 6 -0.000191604 -0.000005955 -0.002463235 5 6 -0.000233632 0.000165888 -0.002078471 6 6 -0.000233629 -0.000165884 0.002078448 7 1 -0.000013472 -0.000002999 0.000370621 8 1 -0.000013472 0.000002999 -0.000370621 9 1 -0.000016865 0.000030118 -0.000367514 10 1 -0.000016864 -0.000030118 0.000367510 11 6 0.000340688 0.000715965 0.004215497 12 1 0.000259994 0.000575512 0.000660556 13 1 -0.000216769 -0.000345380 0.000778820 14 6 0.000340699 -0.000715970 -0.004215517 15 1 0.000259999 -0.000575513 -0.000660559 16 1 -0.000216770 0.000345381 -0.000778824 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215517 RMS 0.001138357 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 = 0.000000014 at pt 11 Maximum DWI gradient std dev = 0.007447615 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14832 NET REACTION COORDINATE UP TO THIS POINT = 4.74241 # 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 -0.679362 -1.446458 -0.050132 2 6 0 0.474628 -0.717372 0.021640 3 6 0 0.474628 0.717372 -0.021641 4 6 0 -0.679362 1.446458 0.050132 5 6 0 -1.886184 0.692667 0.050089 6 6 0 -1.886185 -0.692667 -0.050089 7 1 0 -0.700915 -2.529341 -0.089891 8 1 0 -0.700915 2.529342 0.089891 9 1 0 -2.831206 1.229751 0.109401 10 1 0 -2.831206 -1.229750 -0.109400 11 6 0 1.980564 0.779023 -0.121064 12 1 0 2.347522 1.068787 -1.114539 13 1 0 2.498570 1.378688 0.631253 14 6 0 1.980564 -0.779023 0.121065 15 1 0 2.347520 -1.068787 1.114541 16 1 0 2.498571 -1.378689 -0.631251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366898 0.000000 3 C 2.452481 1.435396 0.000000 4 C 2.894653 2.452481 1.366898 0.000000 5 C 2.458114 2.749992 2.362031 1.422892 0.000000 6 C 1.422892 2.362031 2.749992 2.458114 1.388952 7 H 1.083827 2.162770 3.453651 3.978323 3.435957 8 H 3.978323 3.453651 2.162770 1.083827 2.186280 9 H 3.437728 3.837645 3.347871 2.163541 1.088596 10 H 2.163541 3.347871 3.837646 3.437728 2.148067 11 C 3.468862 2.127770 1.510473 2.747723 3.871498 12 H 4.076940 2.826481 2.196736 3.265137 4.407050 13 H 4.306390 2.976817 2.227095 3.231338 4.475986 14 C 2.747723 1.510473 2.127770 3.468862 4.137953 15 H 3.265136 2.196736 2.826481 4.076940 4.707444 16 H 3.231339 2.227095 2.976817 4.306390 4.897022 6 7 8 9 10 6 C 0.000000 7 H 2.186280 0.000000 8 H 3.435957 5.061877 0.000000 9 H 2.148067 4.325347 2.495487 0.000000 10 H 1.088596 2.495487 4.325347 2.469214 0.000000 11 C 4.137953 4.258706 3.209119 4.838326 5.214253 12 H 4.707446 4.825909 3.588431 5.323829 5.754372 13 H 4.897021 5.101907 3.442932 5.357334 5.979886 14 C 3.871498 3.209119 4.258706 5.214253 4.838326 15 H 4.407049 3.588431 4.825908 5.754371 5.323828 16 H 4.475987 3.442933 5.101907 5.979886 5.357335 11 12 13 14 15 11 C 0.000000 12 H 1.098005 0.000000 13 H 1.092661 1.779507 0.000000 14 C 1.576748 2.252948 2.276915 0.000000 15 H 2.252948 3.088368 2.499303 1.098005 0.000000 16 H 2.276915 2.499303 3.032663 1.092661 1.779507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4117506 2.0997910 1.4540284 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.8310741914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000047 0.000000 0.000000 Rot= 1.000000 -0.000234 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720309159123E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.55D-04 Max=5.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.07D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.89D-05 Max=9.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.03D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.31D-07 Max=5.42D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=1.34D-07 Max=1.41D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.06D-08 Max=3.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.96D-09 Max=4.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157564 -0.000006174 0.002255150 2 6 0.000056914 0.000042342 -0.000509917 3 6 0.000056912 -0.000042343 0.000509950 4 6 -0.000157566 0.000006176 -0.002255138 5 6 -0.000186665 0.000139449 -0.001938540 6 6 -0.000186663 -0.000139445 0.001938522 7 1 -0.000010695 -0.000002637 0.000338539 8 1 -0.000010696 0.000002637 -0.000338539 9 1 -0.000012711 0.000024290 -0.000344707 10 1 -0.000012710 -0.000024290 0.000344704 11 6 0.000283644 0.000612865 0.003885845 12 1 0.000233713 0.000519740 0.000622182 13 1 -0.000206641 -0.000332060 0.000707175 14 6 0.000283653 -0.000612870 -0.003885862 15 1 0.000233717 -0.000519741 -0.000622185 16 1 -0.000206643 0.000332060 -0.000707178 ------------------------------------------------------------------- Cartesian Forces: Max 0.003885862 RMS 0.001047675 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 = 0.000000014 at pt 50 Maximum DWI gradient std dev = 0.008090591 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14832 NET REACTION COORDINATE UP TO THIS POINT = 4.89073 # 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 -0.679726 -1.446486 -0.044677 2 6 0 0.474723 -0.717270 0.020400 3 6 0 0.474723 0.717270 -0.020400 4 6 0 -0.679725 1.446486 0.044677 5 6 0 -1.886600 0.693018 0.045370 6 6 0 -1.886600 -0.693018 -0.045370 7 1 0 -0.701226 -2.529547 -0.080153 8 1 0 -0.701226 2.529547 0.080153 9 1 0 -2.831695 1.230554 0.099398 10 1 0 -2.831696 -1.230554 -0.099397 11 6 0 1.981139 0.780426 -0.111620 12 1 0 2.354806 1.084211 -1.098127 13 1 0 2.493377 1.370007 0.652828 14 6 0 1.981139 -0.780426 0.111621 15 1 0 2.354804 -1.084212 1.098129 16 1 0 2.493378 -1.370007 -0.652826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367020 0.000000 3 C 2.452587 1.435120 0.000000 4 C 2.894352 2.452587 1.367020 0.000000 5 C 2.458075 2.750524 2.362363 1.422765 0.000000 6 C 1.422765 2.362363 2.750524 2.458075 1.389004 7 H 1.083855 2.162710 3.453729 3.978050 3.435956 8 H 3.978050 3.453729 2.162710 1.083855 2.186128 9 H 3.437772 3.838315 3.348166 2.163468 1.088609 10 H 2.163468 3.348166 3.838315 3.437772 2.148091 11 C 3.470421 2.128335 1.510496 2.747411 3.871911 12 H 4.089323 2.833928 2.197920 3.262763 4.410231 13 H 4.299736 2.971810 2.225818 3.231760 4.473423 14 C 2.747411 1.510496 2.128335 3.470421 4.139424 15 H 3.262762 2.197920 2.833928 4.089323 4.717664 16 H 3.231761 2.225818 2.971810 4.299736 4.891600 6 7 8 9 10 6 C 0.000000 7 H 2.186128 0.000000 8 H 3.435956 5.061633 0.000000 9 H 2.148091 4.325448 2.495326 0.000000 10 H 1.088609 2.495326 4.325448 2.469124 0.000000 11 C 4.139424 4.260515 3.208003 4.838442 5.216087 12 H 4.717665 4.840955 3.580037 5.324967 5.766749 13 H 4.891600 5.094042 3.446444 5.355570 5.973705 14 C 3.871911 3.208003 4.260515 5.216087 4.838442 15 H 4.410230 3.580037 4.840955 5.766748 5.324966 16 H 4.473424 3.446444 5.094043 5.973706 5.355570 11 12 13 14 15 11 C 0.000000 12 H 1.097774 0.000000 13 H 1.092874 1.779529 0.000000 14 C 1.576735 2.253883 2.275885 0.000000 15 H 2.253883 3.086357 2.498136 1.097774 0.000000 16 H 2.275885 2.498136 3.035195 1.092874 1.779529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4123124 2.0995520 1.4531205 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.8218188293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000043 0.000000 0.000000 Rot= 1.000000 -0.000234 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716478179705E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.55D-04 Max=5.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.06D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.88D-05 Max=9.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.03D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.28D-07 Max=5.38D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=1.33D-07 Max=1.40D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.04D-08 Max=3.18D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.94D-09 Max=4.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128814 -0.000011165 0.002054061 2 6 0.000046328 0.000034022 -0.000467145 3 6 0.000046326 -0.000034023 0.000467174 4 6 -0.000128816 0.000011166 -0.002054049 5 6 -0.000149528 0.000114122 -0.001788734 6 6 -0.000149526 -0.000114119 0.001788718 7 1 -0.000008465 -0.000001839 0.000307940 8 1 -0.000008465 0.000001839 -0.000307939 9 1 -0.000009222 0.000018988 -0.000319325 10 1 -0.000009221 -0.000018988 0.000319322 11 6 0.000236573 0.000517739 0.003557532 12 1 0.000208451 0.000465416 0.000582455 13 1 -0.000195329 -0.000316947 0.000636719 14 6 0.000236582 -0.000517742 -0.003557548 15 1 0.000208455 -0.000465416 -0.000582458 16 1 -0.000195330 0.000316947 -0.000636722 ------------------------------------------------------------------- Cartesian Forces: Max 0.003557548 RMS 0.000957712 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 = 0.000000014 at pt 50 Maximum DWI gradient std dev = 0.008843043 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14832 NET REACTION COORDINATE UP TO THIS POINT = 5.03905 # 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 -0.680051 -1.446525 -0.039240 2 6 0 0.474802 -0.717179 0.019158 3 6 0 0.474802 0.717179 -0.019158 4 6 0 -0.680051 1.446525 0.039240 5 6 0 -1.886963 0.693338 0.040615 6 6 0 -1.886963 -0.693337 -0.040615 7 1 0 -0.701501 -2.529741 -0.070458 8 1 0 -0.701501 2.529741 0.070457 9 1 0 -2.832133 1.231277 0.089287 10 1 0 -2.832134 -1.231277 -0.089286 11 6 0 1.981651 0.781714 -0.102166 12 1 0 2.362001 1.099409 -1.081455 13 1 0 2.488065 1.361006 0.674241 14 6 0 1.981651 -0.781715 0.102167 15 1 0 2.361999 -1.099409 1.081457 16 1 0 2.488065 -1.361007 -0.674239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367128 0.000000 3 C 2.452693 1.434871 0.000000 4 C 2.894114 2.452693 1.367128 0.000000 5 C 2.458053 2.750991 2.362641 1.422648 0.000000 6 C 1.422648 2.362641 2.750991 2.458053 1.389052 7 H 1.083879 2.162660 3.453812 3.977837 3.435971 8 H 3.977837 3.453812 2.162660 1.083879 2.185998 9 H 3.437819 3.838909 3.348414 2.163399 1.088621 10 H 2.163399 3.348414 3.838909 3.437819 2.148107 11 C 3.471839 2.128848 1.510513 2.747112 3.872256 12 H 4.101471 2.841278 2.199112 3.260449 4.413346 13 H 4.292813 2.966685 2.224532 3.232259 4.470808 14 C 2.747112 1.510513 2.128848 3.471839 4.140741 15 H 3.260448 2.199112 2.841278 4.101471 4.727681 16 H 3.232259 2.224532 2.966685 4.292813 4.885920 6 7 8 9 10 6 C 0.000000 7 H 2.185998 0.000000 8 H 3.435971 5.061445 0.000000 9 H 2.148107 4.325549 2.495187 0.000000 10 H 1.088621 2.495187 4.325549 2.469021 0.000000 11 C 4.140741 4.262165 3.206977 4.838520 5.217741 12 H 4.727682 4.855707 3.571805 5.326073 5.778886 13 H 4.885920 5.085845 3.450192 5.353831 5.967195 14 C 3.872256 3.206977 4.262165 5.217741 4.838520 15 H 4.413345 3.571805 4.855706 5.778885 5.326072 16 H 4.470809 3.450192 5.085845 5.967196 5.353832 11 12 13 14 15 11 C 0.000000 12 H 1.097544 0.000000 13 H 1.093088 1.779549 0.000000 14 C 1.576725 2.254829 2.274857 0.000000 15 H 2.254829 3.084313 2.497070 1.097544 0.000000 16 H 2.274857 2.497070 3.037722 1.093088 1.779549 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4127664 2.0993660 1.4523004 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.8135479967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000039 0.000000 0.000000 Rot= 1.000000 -0.000234 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712988542522E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.54D-04 Max=5.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.06D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.88D-05 Max=9.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.02D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.26D-07 Max=5.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=1.38D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.03D-08 Max=3.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.92D-09 Max=4.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104153 -0.000011602 0.001857887 2 6 0.000038623 0.000026838 -0.000423633 3 6 0.000038621 -0.000026838 0.000423659 4 6 -0.000104155 0.000011603 -0.001857877 5 6 -0.000119525 0.000090419 -0.001632154 6 6 -0.000119524 -0.000090416 0.001632141 7 1 -0.000006615 -0.000000798 0.000278331 8 1 -0.000006616 0.000000798 -0.000278331 9 1 -0.000006254 0.000014210 -0.000292167 10 1 -0.000006254 -0.000014210 0.000292164 11 6 0.000196991 0.000430710 0.003230160 12 1 0.000184092 0.000412544 0.000541419 13 1 -0.000183161 -0.000300036 0.000567462 14 6 0.000196997 -0.000430713 -0.003230174 15 1 0.000184095 -0.000412544 -0.000541421 16 1 -0.000183162 0.000300036 -0.000567464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003230174 RMS 0.000868307 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 = 0.000000015 at pt 37 Maximum DWI gradient std dev = 0.009741895 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14832 NET REACTION COORDINATE UP TO THIS POINT = 5.18737 # 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 -0.680341 -1.446566 -0.033816 2 6 0 0.474868 -0.717100 0.017917 3 6 0 0.474868 0.717100 -0.017918 4 6 0 -0.680341 1.446566 0.033815 5 6 0 -1.887281 0.693623 0.035838 6 6 0 -1.887281 -0.693623 -0.035838 7 1 0 -0.701745 -2.529918 -0.060788 8 1 0 -0.701744 2.529918 0.060788 9 1 0 -2.832524 1.231921 0.079103 10 1 0 -2.832524 -1.231920 -0.079103 11 6 0 1.982105 0.782889 -0.092701 12 1 0 2.369115 1.114375 -1.064524 13 1 0 2.482639 1.351687 0.695491 14 6 0 1.982105 -0.782889 0.092702 15 1 0 2.369113 -1.114376 1.064525 16 1 0 2.482639 -1.351688 -0.695490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367225 0.000000 3 C 2.452796 1.434647 0.000000 4 C 2.893922 2.452796 1.367225 0.000000 5 C 2.458040 2.751401 2.362877 1.422543 0.000000 6 C 1.422543 2.362877 2.751401 2.458040 1.389097 7 H 1.083899 2.162619 3.453893 3.977666 3.435993 8 H 3.977666 3.453893 2.162619 1.083899 2.185886 9 H 3.437867 3.839435 3.348626 2.163334 1.088633 10 H 2.163334 3.348626 3.839435 3.437867 2.148119 11 C 3.473119 2.129311 1.510525 2.746833 3.872549 12 H 4.113388 2.848535 2.200314 3.258202 4.416416 13 H 4.285621 2.961441 2.223240 3.232841 4.468152 14 C 2.746833 1.510525 2.129311 3.473119 4.141916 15 H 3.258202 2.200314 2.848535 4.113387 4.737504 16 H 3.232841 2.223241 2.961441 4.285622 4.879994 6 7 8 9 10 6 C 0.000000 7 H 2.185886 0.000000 8 H 3.435993 5.061296 0.000000 9 H 2.148119 4.325647 2.495066 0.000000 10 H 1.088633 2.495066 4.325647 2.468915 0.000000 11 C 4.141916 4.263655 3.206044 4.838574 5.219224 12 H 4.737505 4.870168 3.563743 5.327171 5.790786 13 H 4.879993 5.077314 3.454182 5.352124 5.960368 14 C 3.872549 3.206044 4.263655 5.219224 4.838574 15 H 4.416415 3.563742 4.870167 5.790785 5.327170 16 H 4.468153 3.454182 5.077314 5.960368 5.352125 11 12 13 14 15 11 C 0.000000 12 H 1.097315 0.000000 13 H 1.093303 1.779567 0.000000 14 C 1.576717 2.255784 2.273831 0.000000 15 H 2.255784 3.082237 2.496105 1.097315 0.000000 16 H 2.273831 2.496105 3.040241 1.093303 1.779567 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4131398 2.0992177 1.4515639 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.8061738912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000035 0.000000 0.000000 Rot= 1.000000 -0.000234 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.709838572169E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.54D-04 Max=5.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.06D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.88D-05 Max=9.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.01D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.24D-07 Max=5.29D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=1.37D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.02D-08 Max=3.15D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.90D-09 Max=4.61D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082805 -0.000009453 0.001665181 2 6 0.000032906 0.000020623 -0.000379426 3 6 0.000032904 -0.000020623 0.000379448 4 6 -0.000082804 0.000009453 -0.001665172 5 6 -0.000094804 0.000068683 -0.001471118 6 6 -0.000094802 -0.000068681 0.001471105 7 1 -0.000005051 0.000000336 0.000249382 8 1 -0.000005051 -0.000000335 -0.000249381 9 1 -0.000003709 0.000009944 -0.000263822 10 1 -0.000003709 -0.000009944 0.000263819 11 6 0.000163264 0.000351717 0.002903452 12 1 0.000160497 0.000361109 0.000499075 13 1 -0.000170302 -0.000281336 0.000499378 14 6 0.000163269 -0.000351719 -0.002903465 15 1 0.000160500 -0.000361109 -0.000499077 16 1 -0.000170304 0.000281335 -0.000499380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903465 RMS 0.000779376 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 = 0.000000015 at pt 37 Maximum DWI gradient std dev = 0.010837477 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14832 NET REACTION COORDINATE UP TO THIS POINT = 5.33569 # 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 -0.680599 -1.446603 -0.028399 2 6 0 0.474923 -0.717030 0.016681 3 6 0 0.474923 0.717030 -0.016682 4 6 0 -0.680598 1.446603 0.028399 5 6 0 -1.887559 0.693875 0.031046 6 6 0 -1.887559 -0.693874 -0.031046 7 1 0 -0.701959 -2.530071 -0.051135 8 1 0 -0.701959 2.530072 0.051134 9 1 0 -2.832870 1.232484 0.068875 10 1 0 -2.832870 -1.232483 -0.068875 11 6 0 1.982506 0.783950 -0.083225 12 1 0 2.376154 1.129108 -1.047334 13 1 0 2.477101 1.342052 0.716577 14 6 0 1.982506 -0.783950 0.083226 15 1 0 2.376153 -1.129109 1.047335 16 1 0 2.477102 -1.342052 -0.716576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367311 0.000000 3 C 2.452891 1.434449 0.000000 4 C 2.893763 2.452891 1.367311 0.000000 5 C 2.458034 2.751760 2.363078 1.422449 0.000000 6 C 1.422449 2.363078 2.751760 2.458034 1.389138 7 H 1.083918 2.162584 3.453970 3.977527 3.436019 8 H 3.977527 3.453970 2.162584 1.083918 2.185788 9 H 3.437912 3.839899 3.348807 2.163275 1.088643 10 H 2.163275 3.348807 3.839899 3.437912 2.148128 11 C 3.474262 2.129725 1.510534 2.746579 3.872800 12 H 4.125076 2.855702 2.201529 3.256031 4.419455 13 H 4.278160 2.956077 2.221944 3.233510 4.465461 14 C 2.746579 1.510534 2.129725 3.474262 4.142957 15 H 3.256031 2.201529 2.855702 4.125076 4.747141 16 H 3.233510 2.221944 2.956077 4.278160 4.873828 6 7 8 9 10 6 C 0.000000 7 H 2.185788 0.000000 8 H 3.436019 5.061176 0.000000 9 H 2.148128 4.325737 2.494961 0.000000 10 H 1.088643 2.494961 4.325737 2.468813 0.000000 11 C 4.142957 4.264988 3.205206 4.838612 5.220542 12 H 4.747142 4.884341 3.555856 5.328278 5.802450 13 H 4.873828 5.068446 3.458414 5.350450 5.953231 14 C 3.872800 3.205206 4.264988 5.220542 4.838612 15 H 4.419454 3.555855 4.884341 5.802450 5.328277 16 H 4.465462 3.458414 5.068446 5.953232 5.350451 11 12 13 14 15 11 C 0.000000 12 H 1.097086 0.000000 13 H 1.093520 1.779583 0.000000 14 C 1.576710 2.256749 2.272805 0.000000 15 H 2.256749 3.080127 2.495240 1.097086 0.000000 16 H 2.272805 2.495240 3.042752 1.093520 1.779583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4134512 2.0990970 1.4509085 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.7996383583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000032 0.000000 0.000000 Rot= 1.000000 -0.000234 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707026793840E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.54D-04 Max=5.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.06D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.87D-05 Max=9.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.01D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.22D-07 Max=5.26D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=1.31D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.02D-08 Max=3.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.88D-09 Max=4.63D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064255 -0.000006070 0.001474921 2 6 0.000028563 0.000015231 -0.000334860 3 6 0.000028562 -0.000015231 0.000334881 4 6 -0.000064256 0.000006071 -0.001474913 5 6 -0.000074111 0.000049136 -0.001307346 6 6 -0.000074110 -0.000049134 0.001307335 7 1 -0.000003713 0.000001457 0.000220874 8 1 -0.000003713 -0.000001457 -0.000220873 9 1 -0.000001521 0.000006178 -0.000234726 10 1 -0.000001521 -0.000006178 0.000234724 11 6 0.000134306 0.000280660 0.002577216 12 1 0.000137550 0.000311092 0.000455406 13 1 -0.000156821 -0.000260856 0.000432430 14 6 0.000134310 -0.000280662 -0.002577228 15 1 0.000137553 -0.000311092 -0.000455408 16 1 -0.000156822 0.000260856 -0.000432432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577228 RMS 0.000690873 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 = 0.000000015 at pt 37 Maximum DWI gradient std dev = 0.012202790 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14832 NET REACTION COORDINATE UP TO THIS POINT = 5.48400 # 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 -0.680824 -1.446633 -0.022987 2 6 0 0.474970 -0.716971 0.015452 3 6 0 0.474970 0.716970 -0.015453 4 6 0 -0.680824 1.446633 0.022986 5 6 0 -1.887801 0.694091 0.026247 6 6 0 -1.887801 -0.694091 -0.026247 7 1 0 -0.702147 -2.530199 -0.041489 8 1 0 -0.702146 2.530199 0.041489 9 1 0 -2.833173 1.232967 0.058622 10 1 0 -2.833173 -1.232967 -0.058622 11 6 0 1.982857 0.784896 -0.073740 12 1 0 2.383123 1.143604 -1.029885 13 1 0 2.471453 1.332102 0.737495 14 6 0 1.982857 -0.784897 0.073740 15 1 0 2.383122 -1.143604 1.029886 16 1 0 2.471453 -1.332103 -0.737494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367386 0.000000 3 C 2.452977 1.434274 0.000000 4 C 2.893631 2.452977 1.367386 0.000000 5 C 2.458031 2.752072 2.363250 1.422366 0.000000 6 C 1.422366 2.363250 2.752072 2.458031 1.389174 7 H 1.083933 2.162555 3.454040 3.977411 3.436045 8 H 3.977411 3.454040 2.162555 1.083933 2.185704 9 H 3.437953 3.840304 3.348963 2.163222 1.088652 10 H 2.163222 3.348963 3.840304 3.437953 2.148135 11 C 3.475269 2.130090 1.510541 2.746352 3.873014 12 H 4.136537 2.862781 2.202757 3.253942 4.422474 13 H 4.270428 2.950591 2.220644 3.234268 4.462738 14 C 2.746352 1.510541 2.130090 3.475269 4.143870 15 H 3.253941 2.202756 2.862781 4.136537 4.756595 16 H 3.234268 2.220644 2.950592 4.270428 4.867429 6 7 8 9 10 6 C 0.000000 7 H 2.185704 0.000000 8 H 3.436045 5.061078 0.000000 9 H 2.148135 4.325819 2.494871 0.000000 10 H 1.088652 2.494871 4.325819 2.468719 0.000000 11 C 4.143870 4.266162 3.204466 4.838640 5.221700 12 H 4.756596 4.898228 3.548151 5.329407 5.813879 13 H 4.867428 5.059241 3.462888 5.348809 5.945792 14 C 3.873014 3.204466 4.266162 5.221700 4.838640 15 H 4.422473 3.548151 4.898228 5.813878 5.329406 16 H 4.462738 3.462888 5.059241 5.945792 5.348809 11 12 13 14 15 11 C 0.000000 12 H 1.096858 0.000000 13 H 1.093738 1.779598 0.000000 14 C 1.576706 2.257723 2.271779 0.000000 15 H 2.257723 3.077983 2.494477 1.096858 0.000000 16 H 2.271779 2.494477 3.045256 1.093738 1.779598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4137128 2.0989971 1.4503324 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.7939036759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000028 0.000000 0.000000 Rot= 1.000000 -0.000235 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.704551900361E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.54D-04 Max=5.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.06D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.87D-05 Max=9.95D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.00D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.21D-07 Max=5.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=1.31D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.01D-08 Max=3.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.86D-09 Max=4.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048177 -0.000002346 0.001286390 2 6 0.000025198 0.000010578 -0.000290359 3 6 0.000025198 -0.000010578 0.000290374 4 6 -0.000048179 0.000002347 -0.001286383 5 6 -0.000056640 0.000031911 -0.001142082 6 6 -0.000056640 -0.000031909 0.001142075 7 1 -0.000002564 0.000002498 0.000192656 8 1 -0.000002564 -0.000002498 -0.000192656 9 1 0.000000355 0.000002900 -0.000205198 10 1 0.000000355 -0.000002900 0.000205196 11 6 0.000109411 0.000217438 0.002251316 12 1 0.000115150 0.000262484 0.000410381 13 1 -0.000142733 -0.000238607 0.000366586 14 6 0.000109414 -0.000217440 -0.002251326 15 1 0.000115151 -0.000262484 -0.000410382 16 1 -0.000142734 0.000238607 -0.000366587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251326 RMS 0.000602770 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 = 0.000000015 at pt 37 Maximum DWI gradient std dev = 0.013949693 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14832 NET REACTION COORDINATE UP TO THIS POINT = 5.63232 # 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 -0.681019 -1.446653 -0.017577 2 6 0 0.475010 -0.716920 0.014231 3 6 0 0.475010 0.716920 -0.014232 4 6 0 -0.681018 1.446653 0.017577 5 6 0 -1.888009 0.694272 0.021446 6 6 0 -1.888009 -0.694271 -0.021446 7 1 0 -0.702308 -2.530297 -0.031847 8 1 0 -0.702308 2.530297 0.031847 9 1 0 -2.833434 1.233371 0.048359 10 1 0 -2.833435 -1.233370 -0.048359 11 6 0 1.983160 0.785729 -0.064245 12 1 0 2.390024 1.157857 -1.012180 13 1 0 2.465694 1.321841 0.758243 14 6 0 1.983160 -0.785729 0.064246 15 1 0 2.390023 -1.157858 1.012181 16 1 0 2.465695 -1.321842 -0.758242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367451 0.000000 3 C 2.453052 1.434123 0.000000 4 C 2.893520 2.453052 1.367451 0.000000 5 C 2.458030 2.752340 2.363397 1.422294 0.000000 6 C 1.422294 2.363397 2.752340 2.458030 1.389206 7 H 1.083947 2.162530 3.454100 3.977315 3.436069 8 H 3.977315 3.454100 2.162530 1.083947 2.185632 9 H 3.437989 3.840651 3.349096 2.163176 1.088660 10 H 2.163176 3.349096 3.840651 3.437989 2.148140 11 C 3.476141 2.130406 1.510547 2.746154 3.873197 12 H 4.147772 2.869772 2.203997 3.251938 4.425478 13 H 4.262425 2.944984 2.219340 3.235115 4.459983 14 C 2.746154 1.510547 2.130406 3.476141 4.144657 15 H 3.251938 2.203997 2.869772 4.147772 4.765868 16 H 3.235115 2.219341 2.944984 4.262425 4.860799 6 7 8 9 10 6 C 0.000000 7 H 2.185632 0.000000 8 H 3.436069 5.060996 0.000000 9 H 2.148140 4.325891 2.494793 0.000000 10 H 1.088660 2.494793 4.325891 2.468637 0.000000 11 C 4.144657 4.267179 3.203824 4.838661 5.222700 12 H 4.765868 4.911828 3.540635 5.330568 5.825070 13 H 4.860799 5.049699 3.467601 5.347198 5.938054 14 C 3.873197 3.203824 4.267179 5.222700 4.838661 15 H 4.425478 3.540635 4.911828 5.825069 5.330568 16 H 4.459984 3.467601 5.049699 5.938054 5.347199 11 12 13 14 15 11 C 0.000000 12 H 1.096630 0.000000 13 H 1.093957 1.779610 0.000000 14 C 1.576703 2.258708 2.270755 0.000000 15 H 2.258708 3.075804 2.493816 1.096630 0.000000 16 H 2.270755 2.493816 3.047751 1.093957 1.779610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4139317 2.0989140 1.4498346 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.7889463547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000024 0.000000 0.000000 Rot= 1.000000 -0.000235 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.702412738893E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.53D-04 Max=5.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.06D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.87D-05 Max=9.95D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.00D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.19D-07 Max=5.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=1.30D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.00D-08 Max=3.11D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.85D-09 Max=4.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034359 0.000001184 0.001099057 2 6 0.000022563 0.000006596 -0.000246276 3 6 0.000022562 -0.000006596 0.000246289 4 6 -0.000034358 -0.000001184 -0.001099051 5 6 -0.000041893 0.000017074 -0.000976227 6 6 -0.000041891 -0.000017074 0.000976221 7 1 -0.000001585 0.000003414 0.000164630 8 1 -0.000001585 -0.000003414 -0.000164629 9 1 0.000001950 0.000000100 -0.000175460 10 1 0.000001950 -0.000000100 0.000175458 11 6 0.000088135 0.000161964 0.001925640 12 1 0.000093224 0.000215282 0.000363973 13 1 -0.000128037 -0.000214596 0.000301825 14 6 0.000088137 -0.000161965 -0.001925648 15 1 0.000093226 -0.000215282 -0.000363975 16 1 -0.000128038 0.000214596 -0.000301827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001925648 RMS 0.000515042 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 = 0.000000016 at pt 37 Maximum DWI gradient std dev = 0.016262101 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14832 NET REACTION COORDINATE UP TO THIS POINT = 5.78064 # 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 -0.681183 -1.446663 -0.012169 2 6 0 0.475042 -0.716880 0.013019 3 6 0 0.475042 0.716880 -0.013020 4 6 0 -0.681183 1.446663 0.012169 5 6 0 -1.888184 0.694417 0.016646 6 6 0 -1.888184 -0.694417 -0.016646 7 1 0 -0.702444 -2.530366 -0.022205 8 1 0 -0.702444 2.530367 0.022205 9 1 0 -2.833654 1.233696 0.038095 10 1 0 -2.833655 -1.233695 -0.038095 11 6 0 1.983415 0.786448 -0.054742 12 1 0 2.396856 1.171865 -0.994220 13 1 0 2.459827 1.311272 0.778814 14 6 0 1.983415 -0.786448 0.054743 15 1 0 2.396855 -1.171865 0.994221 16 1 0 2.459828 -1.311272 -0.778813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367507 0.000000 3 C 2.453115 1.433996 0.000000 4 C 2.893428 2.453115 1.367507 0.000000 5 C 2.458029 2.752565 2.363520 1.422233 0.000000 6 C 1.422233 2.363520 2.752565 2.458029 1.389233 7 H 1.083958 2.162510 3.454152 3.977235 3.436090 8 H 3.977235 3.454152 2.162510 1.083958 2.185571 9 H 3.438020 3.840944 3.349207 2.163137 1.088667 10 H 2.163137 3.349207 3.840944 3.438020 2.148145 11 C 3.476878 2.130674 1.510552 2.745986 3.873351 12 H 4.158778 2.876674 2.205251 3.250024 4.428473 13 H 4.254151 2.939253 2.218034 3.236050 4.457198 14 C 2.745986 1.510552 2.130674 3.476877 4.145322 15 H 3.250023 2.205251 2.876674 4.158778 4.774958 16 H 3.236050 2.218034 2.939254 4.254151 4.853942 6 7 8 9 10 6 C 0.000000 7 H 2.185571 0.000000 8 H 3.436090 5.060928 0.000000 9 H 2.148145 4.325952 2.494728 0.000000 10 H 1.088667 2.494728 4.325952 2.468567 0.000000 11 C 4.145322 4.268039 3.203281 4.838678 5.223544 12 H 4.774959 4.925139 3.533314 5.331767 5.836021 13 H 4.853941 5.039819 3.472551 5.345618 5.930021 14 C 3.873351 3.203281 4.268039 5.223544 4.838678 15 H 4.428473 3.533313 4.925139 5.836020 5.331766 16 H 4.457198 3.472551 5.039819 5.930021 5.345618 11 12 13 14 15 11 C 0.000000 12 H 1.096402 0.000000 13 H 1.094178 1.779621 0.000000 14 C 1.576702 2.259701 2.269731 0.000000 15 H 2.259701 3.073592 2.493258 1.096403 0.000000 16 H 2.269731 2.493258 3.050236 1.094178 1.779621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4141121 2.0988451 1.4494144 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.7847523174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000020 0.000000 0.000000 Rot= 1.000000 -0.000236 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.700608307010E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.53D-04 Max=5.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.06D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.87D-05 Max=9.95D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.99D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.18D-07 Max=5.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=1.30D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.00D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.84D-09 Max=4.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022667 0.000004216 0.000912556 2 6 0.000020494 0.000003255 -0.000202862 3 6 0.000020494 -0.000003255 0.000202873 4 6 -0.000022667 -0.000004216 -0.000912552 5 6 -0.000029579 0.000004643 -0.000810351 6 6 -0.000029579 -0.000004643 0.000810346 7 1 -0.000000760 0.000004183 0.000136722 8 1 -0.000000760 -0.000004183 -0.000136721 9 1 0.000003286 -0.000002229 -0.000145667 10 1 0.000003286 0.000002229 0.000145666 11 6 0.000070213 0.000114148 0.001600102 12 1 0.000071733 0.000169493 0.000316163 13 1 -0.000112721 -0.000188832 0.000238145 14 6 0.000070214 -0.000114149 -0.001600110 15 1 0.000071734 -0.000169493 -0.000316164 16 1 -0.000112722 0.000188832 -0.000238146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600110 RMS 0.000427667 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 = 0.000000016 at pt 11 Maximum DWI gradient std dev = 0.019464595 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14832 NET REACTION COORDINATE UP TO THIS POINT = 5.92896 # 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 -0.681317 -1.446661 -0.006761 2 6 0 0.475069 -0.716848 0.011817 3 6 0 0.475069 0.716848 -0.011817 4 6 0 -0.681316 1.446661 0.006760 5 6 0 -1.888327 0.694527 0.011848 6 6 0 -1.888327 -0.694526 -0.011848 7 1 0 -0.702555 -2.530405 -0.012561 8 1 0 -0.702555 2.530405 0.012561 9 1 0 -2.833834 1.233941 0.027836 10 1 0 -2.833834 -1.233941 -0.027836 11 6 0 1.983623 0.787053 -0.045232 12 1 0 2.403619 1.185621 -0.976009 13 1 0 2.453852 1.300396 0.799205 14 6 0 1.983623 -0.787053 0.045233 15 1 0 2.403618 -1.185622 0.976010 16 1 0 2.453853 -1.300397 -0.799204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367552 0.000000 3 C 2.453167 1.433892 0.000000 4 C 2.893354 2.453167 1.367552 0.000000 5 C 2.458029 2.752747 2.363619 1.422184 0.000000 6 C 1.422184 2.363619 2.752747 2.458029 1.389255 7 H 1.083968 2.162494 3.454194 3.977170 3.436108 8 H 3.977170 3.454194 2.162494 1.083968 2.185522 9 H 3.438046 3.841181 3.349298 2.163105 1.088672 10 H 2.163105 3.349298 3.841181 3.438046 2.148150 11 C 3.477479 2.130894 1.510556 2.745849 3.873476 12 H 4.169554 2.883487 2.206518 3.248200 4.431459 13 H 4.245608 2.933401 2.216725 3.237074 4.454383 14 C 2.745849 1.510556 2.130894 3.477479 4.145864 15 H 3.248200 2.206518 2.883487 4.169554 4.783864 16 H 3.237074 2.216725 2.933401 4.245609 4.846860 6 7 8 9 10 6 C 0.000000 7 H 2.185522 0.000000 8 H 3.436108 5.060873 0.000000 9 H 2.148150 4.326001 2.494675 0.000000 10 H 1.088672 2.494675 4.326001 2.468510 0.000000 11 C 4.145864 4.268741 3.202838 4.838692 5.224233 12 H 4.783865 4.938158 3.526192 5.333006 5.846728 13 H 4.846859 5.029604 3.477734 5.344067 5.921697 14 C 3.873476 3.202838 4.268741 5.224233 4.838692 15 H 4.431459 3.526192 4.938158 5.846727 5.333005 16 H 4.454384 3.477735 5.029604 5.921697 5.344067 11 12 13 14 15 11 C 0.000000 12 H 1.096175 0.000000 13 H 1.094400 1.779630 0.000000 14 C 1.576703 2.260703 2.268708 0.000000 15 H 2.260703 3.071347 2.492804 1.096175 0.000000 16 H 2.268708 2.492804 3.052710 1.094400 1.779630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4142563 2.0987892 1.4490714 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.7813135387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000017 0.000000 0.000000 Rot= 1.000000 -0.000236 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.699137753615E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.53D-04 Max=5.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.87D-05 Max=9.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.99D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.17D-07 Max=5.15D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=1.30D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=2.99D-08 Max=3.09D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.83D-09 Max=4.70D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013029 0.000006595 0.000726614 2 6 0.000018908 0.000000541 -0.000160238 3 6 0.000018909 -0.000000541 0.000160244 4 6 -0.000013030 -0.000006595 -0.000726609 5 6 -0.000019537 -0.000005373 -0.000644802 6 6 -0.000019537 0.000005374 0.000644798 7 1 -0.000000083 0.000004790 0.000108885 8 1 -0.000000083 -0.000004790 -0.000108885 9 1 0.000004374 -0.000004098 -0.000115908 10 1 0.000004374 0.000004098 0.000115907 11 6 0.000055487 0.000073934 0.001274637 12 1 0.000050658 0.000125130 0.000266937 13 1 -0.000096779 -0.000161327 0.000175555 14 6 0.000055488 -0.000073935 -0.001274642 15 1 0.000050659 -0.000125130 -0.000266938 16 1 -0.000096780 0.000161328 -0.000175556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274642 RMS 0.000340630 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 = 0.000000016 at pt 11 Maximum DWI gradient std dev = 0.024192421 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14832 NET REACTION COORDINATE UP TO THIS POINT = 6.07729 # 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 -0.681420 -1.446648 -0.001352 2 6 0 0.475089 -0.716827 0.010622 3 6 0 0.475089 0.716827 -0.010622 4 6 0 -0.681420 1.446648 0.001352 5 6 0 -1.888437 0.694601 0.007053 6 6 0 -1.888437 -0.694601 -0.007053 7 1 0 -0.702641 -2.530414 -0.002915 8 1 0 -0.702640 2.530414 0.002915 9 1 0 -2.833973 1.234109 0.017584 10 1 0 -2.833973 -1.234108 -0.017584 11 6 0 1.983784 0.787543 -0.035716 12 1 0 2.410309 1.199121 -0.957552 13 1 0 2.447773 1.289219 0.819408 14 6 0 1.983784 -0.787544 0.035717 15 1 0 2.410308 -1.199121 0.957553 16 1 0 2.447773 -1.289220 -0.819407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367588 0.000000 3 C 2.453206 1.433811 0.000000 4 C 2.893297 2.453206 1.367588 0.000000 5 C 2.458029 2.752889 2.363697 1.422145 0.000000 6 C 1.422145 2.363697 2.752889 2.458029 1.389273 7 H 1.083975 2.162482 3.454226 3.977120 3.436122 8 H 3.977120 3.454226 2.162482 1.083975 2.185484 9 H 3.438065 3.841365 3.349368 2.163081 1.088677 10 H 2.163081 3.349368 3.841365 3.438065 2.148153 11 C 3.477946 2.131065 1.510560 2.745744 3.873573 12 H 4.180096 2.890207 2.207796 3.246468 4.434436 13 H 4.236799 2.927428 2.215415 3.238186 4.451540 14 C 2.745744 1.510560 2.131065 3.477946 4.146284 15 H 3.246468 2.207796 2.890206 4.180096 4.792583 16 H 3.238186 2.215415 2.927428 4.236799 4.839556 6 7 8 9 10 6 C 0.000000 7 H 2.185484 0.000000 8 H 3.436122 5.060831 0.000000 9 H 2.148153 4.326040 2.494634 0.000000 10 H 1.088677 2.494634 4.326040 2.468467 0.000000 11 C 4.146284 4.269285 3.202494 4.838703 5.224767 12 H 4.792583 4.950881 3.519275 5.334286 5.857187 13 H 4.839556 5.019055 3.483149 5.342546 5.913085 14 C 3.873573 3.202494 4.269285 5.224767 4.838703 15 H 4.434436 3.519274 4.950880 5.857186 5.334286 16 H 4.451540 3.483150 5.019056 5.913085 5.342546 11 12 13 14 15 11 C 0.000000 12 H 1.095948 0.000000 13 H 1.094624 1.779638 0.000000 14 C 1.576706 2.261712 2.267687 0.000000 15 H 2.261712 3.069071 2.492454 1.095948 0.000000 16 H 2.267687 2.492454 3.055170 1.094624 1.779638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4143653 2.0987454 1.4488055 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.7786254344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000013 0.000000 0.000000 Rot= 1.000000 -0.000236 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.698000381738E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.53D-04 Max=5.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.87D-05 Max=9.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.99D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.14D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=1.29D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=2.99D-08 Max=3.09D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.82D-09 Max=4.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005400 0.000008236 0.000541033 2 6 0.000017731 -0.000001552 -0.000118391 3 6 0.000017731 0.000001552 0.000118399 4 6 -0.000005400 -0.000008236 -0.000541031 5 6 -0.000011675 -0.000012999 -0.000479725 6 6 -0.000011675 0.000012999 0.000479723 7 1 0.000000453 0.000005229 0.000081088 8 1 0.000000453 -0.000005229 -0.000081088 9 1 0.000005228 -0.000005514 -0.000086228 10 1 0.000005228 0.000005514 0.000086228 11 6 0.000043877 0.000041266 0.000949186 12 1 0.000030001 0.000082216 0.000216294 13 1 -0.000080214 -0.000132096 0.000114078 14 6 0.000043877 -0.000041267 -0.000949190 15 1 0.000030002 -0.000082216 -0.000216295 16 1 -0.000080215 0.000132096 -0.000114079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949190 RMS 0.000253937 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 = 0.000000017 at pt 11 Maximum DWI gradient std dev = 0.031875663 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14832 NET REACTION COORDINATE UP TO THIS POINT = 6.22561 # 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 -0.681494 -1.446622 0.004057 2 6 0 0.475104 -0.716815 0.009433 3 6 0 0.475104 0.716815 -0.009434 4 6 0 -0.681494 1.446622 -0.004057 5 6 0 -1.888516 0.694640 0.002261 6 6 0 -1.888516 -0.694639 -0.002262 7 1 0 -0.702702 -2.530391 0.006734 8 1 0 -0.702701 2.530392 -0.006734 9 1 0 -2.834071 1.234197 0.007340 10 1 0 -2.834072 -1.234197 -0.007340 11 6 0 1.983900 0.787920 -0.026195 12 1 0 2.416924 1.212358 -0.938854 13 1 0 2.441592 1.277744 0.839417 14 6 0 1.983899 -0.787920 0.026195 15 1 0 2.416923 -1.212359 0.938855 16 1 0 2.441592 -1.277745 -0.839416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367613 0.000000 3 C 2.453234 1.433753 0.000000 4 C 2.893256 2.453234 1.367613 0.000000 5 C 2.458029 2.752990 2.363753 1.422118 0.000000 6 C 1.422118 2.363753 2.752990 2.458029 1.389287 7 H 1.083980 2.162474 3.454249 3.977085 3.436132 8 H 3.977085 3.454249 2.162474 1.083980 2.185457 9 H 3.438080 3.841496 3.349419 2.163063 1.088680 10 H 2.163063 3.349419 3.841496 3.438080 2.148157 11 C 3.478278 2.131188 1.510563 2.745670 3.873643 12 H 4.190400 2.896830 2.209084 3.244829 4.437403 13 H 4.227726 2.921337 2.214106 3.239388 4.448671 14 C 2.745670 1.510563 2.131188 3.478278 4.146584 15 H 3.244829 2.209084 2.896830 4.190400 4.801110 16 H 3.239388 2.214106 2.921337 4.227726 4.832034 6 7 8 9 10 6 C 0.000000 7 H 2.185457 0.000000 8 H 3.436132 5.060801 0.000000 9 H 2.148157 4.326068 2.494605 0.000000 10 H 1.088680 2.494605 4.326068 2.468438 0.000000 11 C 4.146584 4.269672 3.202251 4.838712 5.225147 12 H 4.801110 4.963303 3.512566 5.335608 5.867393 13 H 4.832034 5.008177 3.488793 5.341055 5.904191 14 C 3.873643 3.202251 4.269672 5.225147 4.838712 15 H 4.437402 3.512566 4.963303 5.867393 5.335607 16 H 4.448671 3.488793 5.008177 5.904191 5.341055 11 12 13 14 15 11 C 0.000000 12 H 1.095721 0.000000 13 H 1.094849 1.779644 0.000000 14 C 1.576711 2.262729 2.266667 0.000000 15 H 2.262729 3.066764 2.492210 1.095721 0.000000 16 H 2.266667 2.492210 3.057614 1.094849 1.779644 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4144398 2.0987131 1.4486164 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.7766849278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000009 0.000000 0.000000 Rot= 1.000000 -0.000237 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.697195652436E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.53D-04 Max=5.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.87D-05 Max=9.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.99D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.15D-07 Max=5.13D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=1.29D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=2.99D-08 Max=3.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.81D-09 Max=4.72D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000258 0.000009089 0.000355689 2 6 0.000016919 -0.000003016 -0.000077204 3 6 0.000016918 0.000003016 0.000077203 4 6 0.000000258 -0.000009089 -0.000355684 5 6 -0.000005938 -0.000018259 -0.000315107 6 6 -0.000005938 0.000018259 0.000315104 7 1 0.000000847 0.000005494 0.000053312 8 1 0.000000847 -0.000005494 -0.000053311 9 1 0.000005855 -0.000006483 -0.000056632 10 1 0.000005855 0.000006483 0.000056631 11 6 0.000035320 0.000016117 0.000623703 12 1 0.000009779 0.000040777 0.000164244 13 1 -0.000063040 -0.000101153 0.000053743 14 6 0.000035320 -0.000016118 -0.000623706 15 1 0.000009779 -0.000040777 -0.000164244 16 1 -0.000063040 0.000101154 -0.000053743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623706 RMS 0.000167706 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 = 0.000000017 at pt 11 Maximum DWI gradient std dev = 0.046540863 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14833 NET REACTION COORDINATE UP TO THIS POINT = 6.37394 # 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 -0.681538 -1.446584 0.009467 2 6 0 0.475113 -0.716812 0.008250 3 6 0 0.475113 0.716812 -0.008250 4 6 0 -0.681538 1.446584 -0.009467 5 6 0 -1.888563 0.694643 -0.002528 6 6 0 -1.888563 -0.694643 0.002528 7 1 0 -0.702738 -2.530338 0.016384 8 1 0 -0.702738 2.530338 -0.016385 9 1 0 -2.834130 1.234208 -0.002899 10 1 0 -2.834130 -1.234208 0.002899 11 6 0 1.983968 0.788182 -0.016669 12 1 0 2.423458 1.225328 -0.919919 13 1 0 2.435312 1.265975 0.859225 14 6 0 1.983968 -0.788183 0.016670 15 1 0 2.423458 -1.225329 0.919920 16 1 0 2.435313 -1.265976 -0.859224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367629 0.000000 3 C 2.453251 1.433719 0.000000 4 C 2.893231 2.453251 1.367629 0.000000 5 C 2.458029 2.753050 2.363787 1.422102 0.000000 6 C 1.422102 2.363787 2.753050 2.458029 1.389295 7 H 1.083983 2.162470 3.454262 3.977063 3.436138 8 H 3.977063 3.454262 2.162470 1.083983 2.185441 9 H 3.438088 3.841574 3.349450 2.163053 1.088681 10 H 2.163053 3.349450 3.841574 3.438088 2.148160 11 C 3.478475 2.131261 1.510566 2.745627 3.873687 12 H 4.200462 2.903353 2.210380 3.243282 4.440356 13 H 4.218392 2.915131 2.212798 3.240679 4.445778 14 C 2.745627 1.510566 2.131261 3.478475 4.146763 15 H 3.243282 2.210380 2.903353 4.200462 4.809441 16 H 3.240679 2.212798 2.915131 4.218392 4.824299 6 7 8 9 10 6 C 0.000000 7 H 2.185441 0.000000 8 H 3.436138 5.060782 0.000000 9 H 2.148160 4.326085 2.494588 0.000000 10 H 1.088681 2.494588 4.326085 2.468423 0.000000 11 C 4.146763 4.269902 3.202108 4.838719 5.225372 12 H 4.809442 4.975420 3.506070 5.336969 5.877342 13 H 4.824298 4.996973 3.494662 5.339596 5.895018 14 C 3.873687 3.202108 4.269902 5.225372 4.838719 15 H 4.440356 3.506070 4.975419 5.877342 5.336969 16 H 4.445778 3.494662 4.996973 5.895018 5.339597 11 12 13 14 15 11 C 0.000000 12 H 1.095495 0.000000 13 H 1.095075 1.779648 0.000000 14 C 1.576717 2.263753 2.265651 0.000000 15 H 2.263753 3.064429 2.492071 1.095495 0.000000 16 H 2.265651 2.492071 3.060040 1.095075 1.779648 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4144807 2.0986919 1.4485040 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.7754883449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000005 0.000000 0.000000 Rot= 1.000000 -0.000237 0.000000 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.696723191110E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.53D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.87D-05 Max=9.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.15D-07 Max=5.12D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=1.29D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=2.99D-08 Max=3.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.81D-09 Max=4.72D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003938 0.000009089 0.000170476 2 6 0.000016437 -0.000003831 -0.000036475 3 6 0.000016437 0.000003831 0.000036487 4 6 0.000003938 -0.000009089 -0.000170482 5 6 -0.000002230 -0.000021139 -0.000150809 6 6 -0.000002229 0.000021139 0.000150811 7 1 0.000001104 0.000005580 0.000025542 8 1 0.000001104 -0.000005580 -0.000025545 9 1 0.000006262 -0.000007015 -0.000027099 10 1 0.000006262 0.000007015 0.000027098 11 6 0.000029753 -0.000001525 0.000298129 12 1 -0.000009988 0.000000841 0.000110805 13 1 -0.000045277 -0.000068523 -0.000005418 14 6 0.000029753 0.000001525 -0.000298132 15 1 -0.000009986 -0.000000841 -0.000110806 16 1 -0.000045278 0.000068522 0.000005417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298132 RMS 0.000082765 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 = 0.000000044 at pt 43 Maximum DWI gradient std dev = 0.085515893 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14833 NET REACTION COORDINATE UP TO THIS POINT = 6.52227 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679638 -1.434015 -0.138877 2 6 0 0.541945 -0.715836 0.031774 3 6 0 0.541945 0.715836 -0.031777 4 6 0 -0.679638 1.434015 0.138877 5 6 0 -1.845226 0.714192 0.091529 6 6 0 -1.845226 -0.714192 -0.091528 7 1 0 -0.663435 -2.512791 -0.258501 8 1 0 -0.663434 2.512791 0.258501 9 1 0 -2.809614 1.212117 0.177819 10 1 0 -2.809614 -1.212117 -0.177818 11 6 0 1.874236 1.072585 -0.292910 12 1 0 2.433657 0.661816 -1.121124 13 1 0 2.333484 1.939632 0.152679 14 6 0 1.874234 -1.072585 0.292912 15 1 0 2.433655 -0.661817 1.121127 16 1 0 2.333483 -1.939632 -0.152677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427294 0.000000 3 C 2.474994 1.433082 0.000000 4 C 2.881449 2.474994 1.427294 0.000000 5 C 2.454889 2.783368 2.390354 1.370760 0.000000 6 C 1.370760 2.390354 2.783368 2.454889 1.440067 7 H 1.085509 2.183174 3.453749 3.966794 3.454356 8 H 3.966794 3.453748 2.183174 1.085509 2.158581 9 H 3.411614 3.869274 3.394580 2.141858 1.088770 10 H 2.141858 3.394580 3.869274 3.411614 2.171004 11 C 3.581765 2.253634 1.403731 2.615214 3.756413 12 H 3.879424 2.608769 2.183615 3.446231 4.447709 13 H 4.532704 3.205580 2.177455 3.055281 4.355119 14 C 2.615213 1.403730 2.253634 3.581764 4.131285 15 H 3.446229 2.183615 2.608770 3.879423 4.611106 16 H 3.055281 2.177455 3.205580 4.532704 4.956212 6 7 8 9 10 6 C 0.000000 7 H 2.158581 0.000000 8 H 3.454356 5.052106 0.000000 9 H 2.171004 4.321042 2.510847 0.000000 10 H 1.088770 2.510847 4.321042 2.450181 0.000000 11 C 4.131286 4.392707 2.969515 4.709513 5.212635 12 H 4.611108 4.518211 3.862829 5.429732 5.647420 13 H 4.956212 5.382812 3.053068 5.194359 6.041044 14 C 3.756411 2.969514 4.392706 5.212633 4.709511 15 H 4.447707 3.862828 4.518210 5.647418 5.429729 16 H 4.355119 3.053069 5.382811 6.041044 5.194359 11 12 13 14 15 11 C 0.000000 12 H 1.080565 0.000000 13 H 1.077604 1.807048 0.000000 14 C 2.223722 2.306643 3.050250 0.000000 15 H 2.306643 2.603786 2.777673 1.080565 0.000000 16 H 3.050250 2.777672 3.891264 1.077605 1.807048 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8524224 2.2031502 1.4458618 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.6178431490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000931 0.000000 0.000000 Rot= 0.999899 0.014212 0.000000 0.000000 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.147914795285 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0060 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=8.86D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.94D-03 Max=3.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.37D-04 Max=5.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.19D-04 Max=1.12D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.72D-05 Max=2.50D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.69D-06 Max=4.71D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-06 Max=1.44D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.25D-07 Max=2.97D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 36 RMS=6.56D-08 Max=7.88D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 8 RMS=1.51D-08 Max=9.57D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.13D-09 Max=2.05D-08 NDo= 51 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 -0.000426827 -0.000049020 -0.000712401 2 6 0.002472513 -0.001160668 -0.000134227 3 6 0.002473181 0.001161074 0.000134584 4 6 -0.000426461 0.000048905 0.000712045 5 6 0.000561191 0.000797594 0.000023428 6 6 0.000561184 -0.000797546 -0.000023425 7 1 0.000014102 -0.000004397 -0.000086459 8 1 0.000014035 0.000004365 0.000086502 9 1 0.000004877 -0.000012697 -0.000026602 10 1 0.000004843 0.000012670 0.000026628 11 6 -0.002548988 0.006052627 -0.001406808 12 1 0.000443916 -0.000454374 0.001099413 13 1 -0.000521743 0.000919351 -0.000834871 14 6 -0.002547737 -0.006053207 0.001406499 15 1 0.000443831 0.000454466 -0.001099383 16 1 -0.000521918 -0.000919144 0.000835076 ------------------------------------------------------------------- Cartesian Forces: Max 0.006053207 RMS 0.001550133 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 = 0.000002002 at pt 3 Maximum DWI gradient std dev = 0.025903097 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14833 NET REACTION COORDINATE UP TO THIS POINT = 0.14833 # 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 -0.680435 -1.434089 -0.140051 2 6 0 0.546037 -0.717554 0.031565 3 6 0 0.546038 0.717554 -0.031567 4 6 0 -0.680435 1.434089 0.140051 5 6 0 -1.844230 0.715554 0.091576 6 6 0 -1.844230 -0.715554 -0.091575 7 1 0 -0.663243 -2.512911 -0.260180 8 1 0 -0.663242 2.512911 0.260180 9 1 0 -2.809507 1.211917 0.177297 10 1 0 -2.809507 -1.211917 -0.177295 11 6 0 1.869851 1.082619 -0.295030 12 1 0 2.444305 0.651187 -1.102668 13 1 0 2.323636 1.958960 0.137120 14 6 0 1.869849 -1.082620 0.295032 15 1 0 2.444302 -0.651187 1.102671 16 1 0 2.323636 -1.958961 -0.137117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430772 0.000000 3 C 2.479026 1.436496 0.000000 4 C 2.881823 2.479026 1.430772 0.000000 5 C 2.455409 2.787611 2.393438 1.368599 0.000000 6 C 1.368599 2.393438 2.787612 2.455409 1.442780 7 H 1.085626 2.184212 3.456954 3.967277 3.455640 8 H 3.967277 3.456953 2.184212 1.085626 2.157232 9 H 3.411012 3.873470 3.398190 2.140957 1.088799 10 H 2.140957 3.398190 3.873471 3.411012 2.172371 11 C 3.586334 2.258267 1.398273 2.610897 3.752145 12 H 3.878016 2.600645 2.180615 3.452721 4.452178 13 H 4.540270 3.214767 2.174718 3.049580 4.349625 14 C 2.610896 1.398273 2.258267 3.586334 4.131490 15 H 3.452720 2.180615 2.600645 3.878013 4.613220 16 H 3.049580 2.174718 3.214767 4.540269 4.957462 6 7 8 9 10 6 C 0.000000 7 H 2.157232 0.000000 8 H 3.455640 5.052689 0.000000 9 H 2.172371 4.321131 2.511156 0.000000 10 H 1.088799 2.511156 4.321132 2.449633 0.000000 11 C 4.131491 4.398365 2.961512 4.704912 5.212978 12 H 4.613222 4.514217 3.870429 5.436475 5.650665 13 H 4.957462 5.392303 3.040304 5.187373 6.041728 14 C 3.752144 2.961512 4.398364 5.212977 4.704911 15 H 4.452176 3.870428 4.514215 5.650661 5.436473 16 H 4.349625 3.040304 5.392302 6.041728 5.187373 11 12 13 14 15 11 C 0.000000 12 H 1.080930 0.000000 13 H 1.077334 1.806075 0.000000 14 C 2.244200 2.299924 3.079296 0.000000 15 H 2.299923 2.561191 2.785627 1.080930 0.000000 16 H 3.079296 2.785627 3.927507 1.077334 1.806075 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8319417 2.2069296 1.4441422 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.5668445488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000037 0.000000 0.000000 Rot= 1.000000 0.000184 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.147056737062 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0059 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=8.66D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.87D-03 Max=3.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.20D-04 Max=5.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.12D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.47D-05 Max=2.35D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.28D-06 Max=4.18D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.16D-06 Max=1.27D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=2.90D-07 Max=2.27D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 34 RMS=5.39D-08 Max=5.78D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.06D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=1.17D-08 NDo= 51 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 -0.000808757 -0.000079561 -0.001345646 2 6 0.004611693 -0.002061322 -0.000235952 3 6 0.004611681 0.002061303 0.000236202 4 6 -0.000808710 0.000079573 0.001345525 5 6 0.001101251 0.001492320 0.000050929 6 6 0.001101189 -0.001492318 -0.000050952 7 1 0.000020670 -0.000009973 -0.000162701 8 1 0.000020666 0.000009974 0.000162694 9 1 0.000011528 -0.000021008 -0.000050140 10 1 0.000011521 0.000021012 0.000050148 11 6 -0.004879660 0.011493896 -0.002528617 12 1 0.000934840 -0.000895354 0.001951416 13 1 -0.000991605 0.001814284 -0.001577503 14 6 -0.004879553 -0.011493900 0.002528502 15 1 0.000934855 0.000895366 -0.001951424 16 1 -0.000991609 -0.001814292 0.001577519 ------------------------------------------------------------------- Cartesian Forces: Max 0.011493900 RMS 0.002930278 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 = 0.000001847 at pt 18 Maximum DWI gradient std dev = 0.013692370 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14829 NET REACTION COORDINATE UP TO THIS POINT = 0.29662 # 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 -0.681127 -1.434156 -0.141216 2 6 0 0.550027 -0.719338 0.031368 3 6 0 0.550028 0.719338 -0.031371 4 6 0 -0.681127 1.434156 0.141215 5 6 0 -1.843267 0.716830 0.091623 6 6 0 -1.843267 -0.716830 -0.091622 7 1 0 -0.663055 -2.513026 -0.261854 8 1 0 -0.663055 2.513026 0.261854 9 1 0 -2.809380 1.211723 0.176788 10 1 0 -2.809380 -1.211723 -0.176786 11 6 0 1.865528 1.092613 -0.297149 12 1 0 2.454889 0.641554 -1.083642 13 1 0 2.313474 1.978384 0.120966 14 6 0 1.865527 -1.092613 0.297150 15 1 0 2.454886 -0.641554 1.083645 16 1 0 2.313474 -1.978385 -0.120964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434047 0.000000 3 C 2.483011 1.440043 0.000000 4 C 2.882183 2.483010 1.434047 0.000000 5 C 2.455916 2.791786 2.396455 1.366596 0.000000 6 C 1.366596 2.396454 2.791786 2.455916 1.445324 7 H 1.085745 2.185147 3.460184 3.967749 3.456851 8 H 3.967749 3.460183 2.185147 1.085745 2.155968 9 H 3.410464 3.877598 3.401675 2.140141 1.088828 10 H 2.140141 3.401675 3.877598 3.410464 2.173646 11 C 3.590867 2.263102 1.393023 2.606581 3.748002 12 H 3.877026 2.593024 2.177572 3.458770 4.456575 13 H 4.547725 3.224202 2.172130 3.043720 4.344063 14 C 2.606581 1.393023 2.263102 3.590866 4.131765 15 H 3.458768 2.177572 2.593024 3.877024 4.615564 16 H 3.043720 2.172130 3.224202 4.547725 4.958616 6 7 8 9 10 6 C 0.000000 7 H 2.155968 0.000000 8 H 3.456851 5.053263 0.000000 9 H 2.173646 4.321212 2.511441 0.000000 10 H 1.088828 2.511441 4.321212 2.449103 0.000000 11 C 4.131766 4.404045 2.953606 4.700380 5.213369 12 H 4.615567 4.510907 3.877414 5.443005 5.654163 13 H 4.958616 5.401763 3.027444 5.180205 6.042275 14 C 3.748001 2.953606 4.404044 5.213368 4.700379 15 H 4.456573 3.877413 4.510905 5.654160 5.443003 16 H 4.344063 3.027444 5.401763 6.042274 5.180205 11 12 13 14 15 11 C 0.000000 12 H 1.081375 0.000000 13 H 1.077064 1.805047 0.000000 14 C 2.264598 2.293746 3.108492 0.000000 15 H 2.293746 2.518631 2.794785 1.081375 0.000000 16 H 3.108492 2.794785 3.964158 1.077064 1.805047 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8114805 2.2107127 1.4423911 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.5151332391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000025 0.000000 0.000000 Rot= 1.000000 0.000181 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.145709283199 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0059 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=8.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.78D-03 Max=3.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.00D-04 Max=5.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.04D-04 Max=1.01D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.23D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.96D-06 Max=3.70D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.00D-06 Max=1.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=2.50D-07 Max=1.54D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 30 RMS=4.67D-08 Max=3.41D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.59D-09 Max=6.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000966081 -0.000103783 -0.001864645 2 6 0.006284029 -0.002956019 -0.000317822 3 6 0.006284022 0.002955991 0.000318030 4 6 -0.000966056 0.000103802 0.001864561 5 6 0.001497266 0.001945699 0.000072583 6 6 0.001497229 -0.001945696 -0.000072605 7 1 0.000025656 -0.000014459 -0.000226828 8 1 0.000025655 0.000014461 0.000226816 9 1 0.000019493 -0.000026978 -0.000067444 10 1 0.000019488 0.000026980 0.000067447 11 6 -0.006785484 0.016113621 -0.003513924 12 1 0.001351183 -0.001141831 0.002724854 13 1 -0.001426093 0.002590804 -0.002269624 14 6 -0.006785410 -0.016113616 0.003513840 15 1 0.001351203 0.001141836 -0.002724867 16 1 -0.001426099 -0.002590811 0.002269630 ------------------------------------------------------------------- Cartesian Forces: Max 0.016113621 RMS 0.004089262 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 = 0.000002011 at pt 28 Maximum DWI gradient std dev = 0.007948336 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 0.44492 # 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 -0.681692 -1.434215 -0.142363 2 6 0 0.553883 -0.721175 0.031180 3 6 0 0.553883 0.721175 -0.031182 4 6 0 -0.681692 1.434215 0.142362 5 6 0 -1.842344 0.718000 0.091670 6 6 0 -1.842345 -0.718000 -0.091669 7 1 0 -0.662877 -2.513135 -0.263522 8 1 0 -0.662877 2.513135 0.263522 9 1 0 -2.809226 1.211541 0.176305 10 1 0 -2.809227 -1.211541 -0.176303 11 6 0 1.861288 1.102597 -0.299283 12 1 0 2.465419 0.633174 -1.064175 13 1 0 2.302938 1.997950 0.104209 14 6 0 1.861287 -1.102597 0.299284 15 1 0 2.465416 -0.633174 1.064178 16 1 0 2.302937 -1.997950 -0.104206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437076 0.000000 3 C 2.486908 1.443697 0.000000 4 C 2.882526 2.486908 1.437076 0.000000 5 C 2.456403 2.795852 2.399377 1.364789 0.000000 6 C 1.364789 2.399376 2.795852 2.456403 1.447657 7 H 1.085864 2.185972 3.463415 3.968207 3.457968 8 H 3.968207 3.463415 2.185972 1.085864 2.154805 9 H 3.409982 3.881617 3.404998 2.139425 1.088855 10 H 2.139425 3.404998 3.881618 3.409982 2.174810 11 C 3.595384 2.268184 1.388045 2.602262 3.744015 12 H 3.876615 2.586124 2.174578 3.464348 4.460942 13 H 4.555060 3.233909 2.169718 3.037641 4.338409 14 C 2.602261 1.388045 2.268184 3.595383 4.132138 15 H 3.464346 2.174578 2.586123 3.876613 4.618251 16 H 3.037641 2.169718 3.233909 4.555059 4.959649 6 7 8 9 10 6 C 0.000000 7 H 2.154805 0.000000 8 H 3.457968 5.053826 0.000000 9 H 2.174810 4.321281 2.511687 0.000000 10 H 1.088855 2.511687 4.321281 2.448603 0.000000 11 C 4.132139 4.409785 2.945806 4.695930 5.213834 12 H 4.618254 4.508497 3.883718 5.449329 5.658019 13 H 4.959649 5.411208 3.014440 5.172800 6.042660 14 C 3.744015 2.945805 4.409784 5.213833 4.695929 15 H 4.460939 3.883717 4.508495 5.658016 5.449326 16 H 4.338409 3.014441 5.411207 6.042660 5.172800 11 12 13 14 15 11 C 0.000000 12 H 1.081847 0.000000 13 H 1.076808 1.803922 0.000000 14 C 2.284987 2.288427 3.137914 0.000000 15 H 2.288427 2.476596 2.805486 1.081847 0.000000 16 H 3.137914 2.805487 4.001332 1.076808 1.803922 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7909745 2.2144900 1.4406027 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.4620270526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000011 0.000000 0.000000 Rot= 1.000000 0.000177 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.143953438161 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0058 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.25D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.69D-03 Max=3.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.78D-04 Max=5.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.00D-04 Max=9.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.02D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.72D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.52D-07 Max=8.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=2.05D-07 Max=1.32D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.06D-08 Max=2.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.74D-09 Max=5.73D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000959102 -0.000107840 -0.002264328 2 6 0.007482721 -0.003693537 -0.000373704 3 6 0.007482713 0.003693504 0.000373899 4 6 -0.000959084 0.000107857 0.002264258 5 6 0.001783424 0.002199441 0.000092732 6 6 0.001783397 -0.002199437 -0.000092753 7 1 0.000029870 -0.000016584 -0.000279796 8 1 0.000029870 0.000016587 0.000279781 9 1 0.000028916 -0.000030952 -0.000078143 10 1 0.000028913 0.000030955 0.000078144 11 6 -0.008231389 0.019892206 -0.004335648 12 1 0.001684850 -0.001218375 0.003385480 13 1 -0.001819316 0.003236843 -0.002890017 14 6 -0.008231334 -0.019892199 0.004335569 15 1 0.001684875 0.001218379 -0.003385494 16 1 -0.001819325 -0.003236848 0.002890019 ------------------------------------------------------------------- Cartesian Forces: Max 0.019892206 RMS 0.005017145 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 = 0.000001971 at pt 28 Maximum DWI gradient std dev = 0.005763933 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 0.59322 # 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 -0.682131 -1.434262 -0.143489 2 6 0 0.557586 -0.723026 0.031001 3 6 0 0.557587 0.723026 -0.031003 4 6 0 -0.682131 1.434261 0.143489 5 6 0 -1.841457 0.719063 0.091719 6 6 0 -1.841457 -0.719063 -0.091718 7 1 0 -0.662702 -2.513230 -0.265193 8 1 0 -0.662701 2.513230 0.265193 9 1 0 -2.809041 1.211368 0.175857 10 1 0 -2.809041 -1.211368 -0.175855 11 6 0 1.857146 1.112584 -0.301431 12 1 0 2.475886 0.626135 -1.044359 13 1 0 2.291987 2.017660 0.086842 14 6 0 1.857145 -1.112584 0.301432 15 1 0 2.475883 -0.626135 1.044362 16 1 0 2.291986 -2.017661 -0.086839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439862 0.000000 3 C 2.490671 1.447380 0.000000 4 C 2.882842 2.490670 1.439862 0.000000 5 C 2.456861 2.799771 2.402184 1.363168 0.000000 6 C 1.363168 2.402184 2.799771 2.456861 1.449778 7 H 1.085984 2.186702 3.466598 3.968638 3.458984 8 H 3.968638 3.466597 2.186702 1.085984 2.153739 9 H 3.409558 3.885491 3.408145 2.138803 1.088881 10 H 2.138803 3.408144 3.885491 3.409558 2.175863 11 C 3.599902 2.273506 1.383380 2.597952 3.740199 12 H 3.876838 2.580021 2.171670 3.469455 4.465284 13 H 4.562257 3.243859 2.167512 3.031326 4.332636 14 C 2.597952 1.383380 2.273506 3.599901 4.132623 15 H 3.469454 2.171670 2.580021 3.876836 4.621311 16 H 3.031326 2.167512 3.243859 4.562257 4.960534 6 7 8 9 10 6 C 0.000000 7 H 2.153739 0.000000 8 H 3.458984 5.054365 0.000000 9 H 2.175863 4.321334 2.511891 0.000000 10 H 1.088881 2.511891 4.321334 2.448132 0.000000 11 C 4.132624 4.415594 2.938112 4.691573 5.214387 12 H 4.621313 4.507044 3.889317 5.455445 5.662259 13 H 4.960534 5.420616 3.001263 5.165125 6.042857 14 C 3.740198 2.938111 4.415594 5.214385 4.691573 15 H 4.465282 3.889316 4.507042 5.662256 5.455442 16 H 4.332636 3.001263 5.420616 6.042857 5.165125 11 12 13 14 15 11 C 0.000000 12 H 1.082319 0.000000 13 H 1.076571 1.802714 0.000000 14 C 2.305389 2.284106 3.167581 0.000000 15 H 2.284106 2.435352 2.817857 1.082319 0.000000 16 H 3.167581 2.817858 4.039057 1.076571 1.802714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7704422 2.2182558 1.4387815 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.4074977026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000004 0.000000 0.000000 Rot= 1.000000 0.000174 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.141870724504 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0057 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.59D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.56D-04 Max=5.27D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.62D-05 Max=9.41D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.84D-05 Max=1.84D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.54D-06 Max=2.91D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.37D-07 Max=5.81D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.63D-07 Max=1.56D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=3.42D-08 Max=2.33D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.87D-09 Max=5.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000829448 -0.000088532 -0.002548729 2 6 0.008249344 -0.004223674 -0.000401770 3 6 0.008249336 0.004223641 0.000401955 4 6 -0.000829434 0.000088548 0.002548669 5 6 0.001979609 0.002289572 0.000113584 6 6 0.001979589 -0.002289567 -0.000113603 7 1 0.000034217 -0.000015801 -0.000322847 8 1 0.000034217 0.000015803 0.000322831 9 1 0.000039584 -0.000033393 -0.000082190 10 1 0.000039582 0.000033395 0.000082189 11 6 -0.009242933 0.022872916 -0.004991436 12 1 0.001938766 -0.001152087 0.003920752 13 1 -0.002169161 0.003752613 -0.003428024 14 6 -0.009242889 -0.022872909 0.004991363 15 1 0.001938794 0.001152090 -0.003920766 16 1 -0.002169173 -0.003752616 0.003428023 ------------------------------------------------------------------- Cartesian Forces: Max 0.022872916 RMS 0.005726568 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 = 0.000001820 at pt 19 Maximum DWI gradient std dev = 0.004612962 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 0.74152 # 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 -0.682448 -1.434290 -0.144590 2 6 0 0.561130 -0.724856 0.030836 3 6 0 0.561131 0.724856 -0.030838 4 6 0 -0.682447 1.434290 0.144589 5 6 0 -1.840600 0.720020 0.091771 6 6 0 -1.840600 -0.720020 -0.091771 7 1 0 -0.662521 -2.513303 -0.266876 8 1 0 -0.662521 2.513303 0.266876 9 1 0 -2.808820 1.211204 0.175453 10 1 0 -2.808821 -1.211204 -0.175450 11 6 0 1.853113 1.122581 -0.303591 12 1 0 2.486279 0.620497 -1.024281 13 1 0 2.280586 2.037496 0.068879 14 6 0 1.853112 -1.122581 0.303592 15 1 0 2.486276 -0.620497 1.024283 16 1 0 2.280586 -2.037497 -0.068876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442414 0.000000 3 C 2.494261 1.451023 0.000000 4 C 2.883119 2.494261 1.442414 0.000000 5 C 2.457282 2.803514 2.404863 1.361723 0.000000 6 C 1.361723 2.404863 2.803514 2.457283 1.451690 7 H 1.086103 2.187350 3.469684 3.969029 3.459895 8 H 3.969029 3.469684 2.187350 1.086103 2.152764 9 H 3.409183 3.889191 3.411108 2.138266 1.088905 10 H 2.138266 3.411108 3.889192 3.409183 2.176806 11 C 3.604433 2.279053 1.379056 2.593664 3.736560 12 H 3.877735 2.574770 2.168874 3.474096 4.469604 13 H 4.569293 3.254007 2.165524 3.024757 4.326713 14 C 2.593663 1.379057 2.279053 3.604432 4.133226 15 H 3.474095 2.168874 2.574770 3.877734 4.624762 16 H 3.024757 2.165524 3.254007 4.569293 4.961238 6 7 8 9 10 6 C 0.000000 7 H 2.152764 0.000000 8 H 3.459895 5.054864 0.000000 9 H 2.176806 4.321366 2.512055 0.000000 10 H 1.088905 2.512055 4.321366 2.447692 0.000000 11 C 4.133227 4.421472 2.930520 4.687318 5.215035 12 H 4.624764 4.506584 3.894193 5.461352 5.666897 13 H 4.961238 5.429952 2.987888 5.157148 6.042831 14 C 3.736559 2.930520 4.421471 5.215034 4.687318 15 H 4.469602 3.894192 4.506582 5.666894 5.461350 16 H 4.326713 2.987888 5.429952 6.042831 5.157148 11 12 13 14 15 11 C 0.000000 12 H 1.082766 0.000000 13 H 1.076354 1.801443 0.000000 14 C 2.325817 2.280892 3.197486 0.000000 15 H 2.280892 2.395137 2.831966 1.082766 0.000000 16 H 3.197486 2.831967 4.077321 1.076354 1.801443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7499096 2.2220074 1.4369338 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.3516331824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000020 0.000000 0.000000 Rot= 1.000000 0.000170 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.139536724943 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0056 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=7.85D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=3.11D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.33D-04 Max=5.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.20D-05 Max=9.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.68D-05 Max=1.68D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.40D-06 Max=2.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.59D-07 Max=4.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=1.35D-07 Max=1.64D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.77D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.81D-09 Max=4.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619614 -0.000045262 -0.002728208 2 6 0.008658050 -0.004538175 -0.000400136 3 6 0.008658042 0.004538142 0.000400314 4 6 -0.000619604 0.000045277 0.002728154 5 6 0.002106711 0.002256927 0.000137058 6 6 0.002106696 -0.002256921 -0.000137076 7 1 0.000039363 -0.000012012 -0.000357201 8 1 0.000039364 0.000012015 0.000357184 9 1 0.000051120 -0.000034651 -0.000079982 10 1 0.000051118 0.000034653 0.000079980 11 6 -0.009881483 0.025133911 -0.005487070 12 1 0.002121759 -0.000975967 0.004331218 13 1 -0.002475925 0.004145209 -0.003879735 14 6 -0.009881446 -0.025133904 0.005487000 15 1 0.002121788 0.000975969 -0.004331234 16 1 -0.002475938 -0.004145211 0.003879732 ------------------------------------------------------------------- Cartesian Forces: Max 0.025133911 RMS 0.006242594 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 = 0.000001609 at pt 29 Maximum DWI gradient std dev = 0.003910566 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 0.88982 # 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 -0.682648 -1.434296 -0.145661 2 6 0 0.564514 -0.726635 0.030689 3 6 0 0.564514 0.726635 -0.030691 4 6 0 -0.682648 1.434296 0.145660 5 6 0 -1.839768 0.720876 0.091830 6 6 0 -1.839769 -0.720876 -0.091829 7 1 0 -0.662327 -2.513346 -0.268576 8 1 0 -0.662326 2.513346 0.268575 9 1 0 -2.808561 1.211048 0.175101 10 1 0 -2.808562 -1.211048 -0.175099 11 6 0 1.849192 1.132591 -0.305757 12 1 0 2.496589 0.616290 -1.004020 13 1 0 2.268708 2.057421 0.050349 14 6 0 1.849191 -1.132591 0.305758 15 1 0 2.496586 -0.616290 1.004023 16 1 0 2.268708 -2.057422 -0.050346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444748 0.000000 3 C 2.497650 1.454566 0.000000 4 C 2.883346 2.497649 1.444748 0.000000 5 C 2.457660 2.807062 2.407409 1.360439 0.000000 6 C 1.360438 2.407409 2.807063 2.457660 1.453402 7 H 1.086219 2.187929 3.472637 3.969367 3.460701 8 H 3.969367 3.472637 2.187929 1.086219 2.151873 9 H 3.408847 3.892699 3.413890 2.137806 1.088927 10 H 2.137806 3.413890 3.892700 3.408847 2.177646 11 C 3.608982 2.284801 1.375085 2.589405 3.733097 12 H 3.879333 2.570405 2.166208 3.478282 4.473904 13 H 4.576135 3.264297 2.163755 3.017926 4.320608 14 C 2.589405 1.375085 2.284801 3.608981 4.133948 15 H 3.478281 2.166208 2.570405 3.879332 4.628615 16 H 3.017926 2.163755 3.264297 4.576135 4.961726 6 7 8 9 10 6 C 0.000000 7 H 2.151873 0.000000 8 H 3.460701 5.055310 0.000000 9 H 2.177646 4.321375 2.512179 0.000000 10 H 1.088927 2.512179 4.321375 2.447282 0.000000 11 C 4.133949 4.427410 2.923024 4.683166 5.215782 12 H 4.628617 4.507133 3.898341 5.467054 5.671939 13 H 4.961727 5.439172 2.974299 5.148843 6.042548 14 C 3.733096 2.923023 4.427410 5.215781 4.683166 15 H 4.473902 3.898341 4.507131 5.671937 5.467052 16 H 4.320608 2.974299 5.439172 6.042548 5.148843 11 12 13 14 15 11 C 0.000000 12 H 1.083171 0.000000 13 H 1.076158 1.800134 0.000000 14 C 2.346273 2.278865 3.227601 0.000000 15 H 2.278865 2.356159 2.847833 1.083171 0.000000 16 H 3.227601 2.847833 4.116075 1.076158 1.800134 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7294092 2.2257446 1.4350674 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.2945992264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000037 0.000000 0.000000 Rot= 1.000000 0.000166 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137017902828 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0055 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=7.66D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.39D-03 Max=2.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.12D-04 Max=4.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.77D-05 Max=8.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.56D-05 Max=1.54D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.27D-06 Max=2.44D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.11D-07 Max=4.54D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=1.22D-07 Max=1.58D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=2.32D-08 Max=1.90D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.65D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365197 0.000020506 -0.002815964 2 6 0.008791680 -0.004656114 -0.000367714 3 6 0.008791672 0.004656082 0.000367886 4 6 -0.000365188 -0.000020492 0.002815916 5 6 0.002182625 0.002138960 0.000164445 6 6 0.002182614 -0.002138954 -0.000164462 7 1 0.000045742 -0.000005377 -0.000383911 8 1 0.000045743 0.000005380 0.000383894 9 1 0.000063097 -0.000035021 -0.000072148 10 1 0.000063095 0.000035023 0.000072144 11 6 -0.010221045 0.026767845 -0.005834395 12 1 0.002244503 -0.000723039 0.004626487 13 1 -0.002741423 0.004425024 -0.004245810 14 6 -0.010221011 -0.026767837 0.005834328 15 1 0.002244532 0.000723039 -0.004626503 16 1 -0.002741437 -0.004425026 0.004245806 ------------------------------------------------------------------- Cartesian Forces: Max 0.026767845 RMS 0.006594859 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 = 0.000001389 at pt 33 Maximum DWI gradient std dev = 0.003459823 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 1.03813 # 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 -0.682741 -1.434273 -0.146698 2 6 0 0.567742 -0.728341 0.030567 3 6 0 0.567742 0.728341 -0.030569 4 6 0 -0.682740 1.434273 0.146697 5 6 0 -1.838957 0.721635 0.091896 6 6 0 -1.838957 -0.721635 -0.091895 7 1 0 -0.662111 -2.513353 -0.270295 8 1 0 -0.662110 2.513353 0.270294 9 1 0 -2.808263 1.210899 0.174812 10 1 0 -2.808263 -1.210899 -0.174809 11 6 0 1.845383 1.142612 -0.307923 12 1 0 2.506809 0.613521 -0.983647 13 1 0 2.256333 2.077386 0.031290 14 6 0 1.845382 -1.142612 0.307924 15 1 0 2.506807 -0.613521 0.983649 16 1 0 2.256332 -2.077386 -0.031288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446882 0.000000 3 C 2.500818 1.457964 0.000000 4 C 2.883511 2.500818 1.446882 0.000000 5 C 2.457987 2.810407 2.409822 1.359299 0.000000 6 C 1.359299 2.409822 2.810408 2.457987 1.454925 7 H 1.086331 2.188452 3.475426 3.969642 3.461400 8 H 3.969642 3.475426 2.188452 1.086331 2.151057 9 H 3.408540 3.896006 3.416497 2.137412 1.088948 10 H 2.137412 3.416497 3.896006 3.408540 2.178388 11 C 3.613550 2.290722 1.371464 2.585180 3.729804 12 H 3.881645 2.566945 2.163683 3.482031 4.478188 13 H 4.582748 3.274667 2.162195 3.010825 4.314294 14 C 2.585179 1.371464 2.290722 3.613549 4.134784 15 H 3.482030 2.163683 2.566944 3.881644 4.632875 16 H 3.010825 2.162195 3.274667 4.582748 4.961964 6 7 8 9 10 6 C 0.000000 7 H 2.151057 0.000000 8 H 3.461400 5.055690 0.000000 9 H 2.178387 4.321358 2.512264 0.000000 10 H 1.088948 2.512265 4.321358 2.446904 0.000000 11 C 4.134785 4.433398 2.915611 4.679115 5.216623 12 H 4.632877 4.508687 3.901766 5.472557 5.677387 13 H 4.961965 5.448224 2.960490 5.140187 6.041972 14 C 3.729804 2.915611 4.433398 5.216622 4.679114 15 H 4.478186 3.901766 4.508686 5.677384 5.472555 16 H 4.314294 2.960490 5.448224 6.041971 5.140187 11 12 13 14 15 11 C 0.000000 12 H 1.083524 0.000000 13 H 1.075987 1.798815 0.000000 14 C 2.366753 2.278079 3.257882 0.000000 15 H 2.278079 2.318595 2.865432 1.083524 0.000000 16 H 3.257882 2.865433 4.155243 1.075987 1.798815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7089758 2.2294695 1.4331907 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.2366215319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000055 0.000000 0.000000 Rot= 1.000000 0.000161 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.134370728404 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=7.48D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.30D-03 Max=2.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.92D-04 Max=4.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.35D-05 Max=8.41D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.49D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.15D-06 Max=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.80D-07 Max=4.80D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=1.17D-07 Max=1.46D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.31D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.75D-09 Max=2.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093423 0.000106311 -0.002825773 2 6 0.008727110 -0.004610132 -0.000304689 3 6 0.008727103 0.004610101 0.000304854 4 6 -0.000093417 -0.000106297 0.002825730 5 6 0.002221652 0.001967088 0.000196461 6 6 0.002221644 -0.001967081 -0.000196477 7 1 0.000053554 0.000003740 -0.000403831 8 1 0.000053555 -0.000003737 0.000403815 9 1 0.000075104 -0.000034742 -0.000059426 10 1 0.000075103 0.000034744 0.000059422 11 6 -0.010333734 0.027867997 -0.006048477 12 1 0.002317587 -0.000423004 0.004820854 13 1 -0.002967867 0.004604119 -0.004529844 14 6 -0.010333704 -0.027867990 0.006048413 15 1 0.002317617 0.000423003 -0.004820870 16 1 -0.002967882 -0.004604119 0.004529839 ------------------------------------------------------------------- Cartesian Forces: Max 0.027867997 RMS 0.006812502 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 = 0.000001181 at pt 33 Maximum DWI gradient std dev = 0.003171526 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 1.18643 # 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 -0.682732 -1.434217 -0.147695 2 6 0 0.570822 -0.729956 0.030475 3 6 0 0.570823 0.729956 -0.030477 4 6 0 -0.682732 1.434217 0.147694 5 6 0 -1.838162 0.722303 0.091973 6 6 0 -1.838162 -0.722303 -0.091972 7 1 0 -0.661865 -2.513316 -0.272033 8 1 0 -0.661864 2.513316 0.272033 9 1 0 -2.807923 1.210756 0.174594 10 1 0 -2.807923 -1.210756 -0.174592 11 6 0 1.841681 1.152643 -0.310081 12 1 0 2.516936 0.612174 -0.963218 13 1 0 2.243446 2.097332 0.011755 14 6 0 1.841680 -1.152643 0.310083 15 1 0 2.516934 -0.612174 0.963221 16 1 0 2.243445 -2.097332 -0.011752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448837 0.000000 3 C 2.503755 1.461184 0.000000 4 C 2.883604 2.503754 1.448837 0.000000 5 C 2.458259 2.813546 2.412107 1.358287 0.000000 6 C 1.358287 2.412106 2.813547 2.458259 1.456271 7 H 1.086439 2.188927 3.478029 3.969840 3.461995 8 H 3.969840 3.478028 2.188927 1.086439 2.150308 9 H 3.408253 3.899109 3.418939 2.137076 1.088967 10 H 2.137076 3.418939 3.899109 3.408253 2.179039 11 C 3.618132 2.296789 1.368182 2.580989 3.726671 12 H 3.884672 2.564390 2.161304 3.485363 4.482458 13 H 4.589094 3.285053 2.160826 3.003451 4.307744 14 C 2.580988 1.368182 2.296789 3.618131 4.135726 15 H 3.485363 2.161304 2.564390 3.884670 4.637538 16 H 3.003451 2.160826 3.285054 4.589093 4.961917 6 7 8 9 10 6 C 0.000000 7 H 2.150308 0.000000 8 H 3.461995 5.055990 0.000000 9 H 2.179039 4.321314 2.512314 0.000000 10 H 1.088967 2.512314 4.321314 2.446559 0.000000 11 C 4.135727 4.439419 2.908269 4.675157 5.217550 12 H 4.637540 4.511230 3.904480 5.477868 5.683232 13 H 4.961917 5.457054 2.946458 5.131165 6.041067 14 C 3.726671 2.908269 4.439419 5.217549 4.675157 15 H 4.482457 3.904479 4.511229 5.683230 5.477866 16 H 4.307744 2.946458 5.457054 6.041067 5.131165 11 12 13 14 15 11 C 0.000000 12 H 1.083820 0.000000 13 H 1.075840 1.797516 0.000000 14 C 2.387247 2.278562 3.288275 0.000000 15 H 2.278562 2.282585 2.884702 1.083820 0.000000 16 H 3.288275 2.884703 4.194730 1.075840 1.797516 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6886450 2.2331863 1.4313123 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.1779673734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000073 0.000000 0.000000 Rot= 1.000000 0.000157 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.131642176339 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=7.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.22D-03 Max=2.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.73D-04 Max=4.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.94D-05 Max=8.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.42D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.01D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.57D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=1.21D-07 Max=1.32D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.14D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=2.70D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176709 0.000209061 -0.002770646 2 6 0.008528360 -0.004437320 -0.000212686 3 6 0.008528353 0.004437291 0.000212845 4 6 0.000176715 -0.000209048 0.002770607 5 6 0.002234363 0.001765673 0.000233301 6 6 0.002234357 -0.001765665 -0.000233316 7 1 0.000062803 0.000014859 -0.000417656 8 1 0.000062803 -0.000014856 0.000417640 9 1 0.000086778 -0.000033998 -0.000042574 10 1 0.000086777 0.000034000 0.000042569 11 6 -0.010282105 0.028520870 -0.006145863 12 1 0.002350442 -0.000100592 0.004930220 13 1 -0.003157366 0.004694954 -0.004737109 14 6 -0.010282077 -0.028520864 0.006145801 15 1 0.002350470 0.000100590 -0.004930236 16 1 -0.003157381 -0.004694954 0.004737103 ------------------------------------------------------------------- Cartesian Forces: Max 0.028520870 RMS 0.006921581 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 = 0.000000990 at pt 33 Maximum DWI gradient std dev = 0.002965985 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 1.33474 # 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 -0.682630 -1.434124 -0.148648 2 6 0 0.573768 -0.731468 0.030422 3 6 0 0.573769 0.731469 -0.030424 4 6 0 -0.682630 1.434124 0.148647 5 6 0 -1.837378 0.722888 0.092062 6 6 0 -1.837378 -0.722888 -0.092061 7 1 0 -0.661581 -2.513230 -0.273792 8 1 0 -0.661581 2.513230 0.273791 9 1 0 -2.807540 1.210619 0.174457 10 1 0 -2.807540 -1.210619 -0.174455 11 6 0 1.838077 1.162680 -0.312224 12 1 0 2.526966 0.612216 -0.942778 13 1 0 2.230041 2.117196 -0.008201 14 6 0 1.838076 -1.162680 0.312225 15 1 0 2.526964 -0.612216 0.942781 16 1 0 2.230041 -2.117197 0.008204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450631 0.000000 3 C 2.506453 1.464202 0.000000 4 C 2.883614 2.506453 1.450631 0.000000 5 C 2.458472 2.816483 2.414271 1.357387 0.000000 6 C 1.357387 2.414271 2.816484 2.458472 1.457453 7 H 1.086543 2.189363 3.480429 3.969950 3.462486 8 H 3.969950 3.480429 2.189363 1.086543 2.149616 9 H 3.407976 3.902012 3.421229 2.136788 1.088983 10 H 2.136788 3.421229 3.902012 3.407976 2.179609 11 C 3.622722 2.302972 1.365221 2.576829 3.723685 12 H 3.888401 2.562731 2.159072 3.488302 4.486719 13 H 4.595134 3.295394 2.159624 2.995805 4.300936 14 C 2.576828 1.365221 2.302972 3.622721 4.136762 15 H 3.488302 2.159072 2.562730 3.888400 4.642597 16 H 2.995804 2.159624 3.295394 4.595134 4.961553 6 7 8 9 10 6 C 0.000000 7 H 2.149616 0.000000 8 H 3.462486 5.056200 0.000000 9 H 2.179609 4.321240 2.512330 0.000000 10 H 1.088983 2.512331 4.321240 2.446248 0.000000 11 C 4.136763 4.445456 2.900981 4.671286 5.218552 12 H 4.642599 4.514731 3.906499 5.482997 5.689465 13 H 4.961553 5.465608 2.932208 5.121765 6.039803 14 C 3.723684 2.900980 4.445456 5.218551 4.671285 15 H 4.486717 3.906498 4.514729 5.689462 5.482996 16 H 4.300935 2.932208 5.465608 6.039803 5.121764 11 12 13 14 15 11 C 0.000000 12 H 1.084057 0.000000 13 H 1.075718 1.796265 0.000000 14 C 2.407745 2.280320 3.318719 0.000000 15 H 2.280319 2.248236 2.905550 1.084057 0.000000 16 H 3.318720 2.905551 4.234425 1.075718 1.796265 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6684508 2.2369005 1.4294407 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.1189286123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000091 0.000000 0.000000 Rot= 1.000000 0.000152 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128870880034 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.14D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.14D-03 Max=2.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.56D-04 Max=4.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.56D-05 Max=7.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-05 Max=1.19D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.87D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.39D-07 Max=6.28D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.22D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433006 0.000325145 -0.002662279 2 6 0.008244805 -0.004173380 -0.000094599 3 6 0.008244800 0.004173352 0.000094752 4 6 0.000433010 -0.000325132 0.002662245 5 6 0.002228074 0.001552489 0.000274747 6 6 0.002228070 -0.001552482 -0.000274763 7 1 0.000073336 0.000027493 -0.000425934 8 1 0.000073337 -0.000027490 0.000425918 9 1 0.000097816 -0.000032927 -0.000022313 10 1 0.000097816 0.000032928 0.000022308 11 6 -0.010116266 0.028802821 -0.006143268 12 1 0.002350908 0.000224871 0.004970017 13 1 -0.003311697 0.004709708 -0.004873739 14 6 -0.010116239 -0.028802816 0.006143209 15 1 0.002350935 -0.000224873 -0.004970032 16 1 -0.003311712 -0.004709707 0.004873733 ------------------------------------------------------------------- Cartesian Forces: Max 0.028802821 RMS 0.006944102 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 = 0.000000831 at pt 19 Maximum DWI gradient std dev = 0.002822980 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 1.48305 # 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 -0.682442 -1.433989 -0.149551 2 6 0 0.576593 -0.732871 0.030414 3 6 0 0.576593 0.732871 -0.030416 4 6 0 -0.682442 1.433989 0.149550 5 6 0 -1.836602 0.723395 0.092166 6 6 0 -1.836602 -0.723395 -0.092165 7 1 0 -0.661253 -2.513090 -0.275567 8 1 0 -0.661252 2.513090 0.275566 9 1 0 -2.807115 1.210487 0.174411 10 1 0 -2.807115 -1.210487 -0.174408 11 6 0 1.834560 1.172719 -0.314343 12 1 0 2.536897 0.613599 -0.922358 13 1 0 2.216120 2.136915 -0.028515 14 6 0 1.834559 -1.172719 0.314344 15 1 0 2.536895 -0.613599 0.922360 16 1 0 2.216119 -2.136916 0.028518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452282 0.000000 3 C 2.508913 1.467004 0.000000 4 C 2.883532 2.508913 1.452282 0.000000 5 C 2.458621 2.819226 2.416325 1.356585 0.000000 6 C 1.356585 2.416325 2.819226 2.458621 1.458486 7 H 1.086641 2.189764 3.482618 3.969963 3.462876 8 H 3.969963 3.482618 2.189764 1.086641 2.148974 9 H 3.407703 3.904722 3.423383 2.136540 1.088998 10 H 2.136540 3.423382 3.904722 3.407703 2.180105 11 C 3.627311 2.309245 1.362557 2.572695 3.720830 12 H 3.892813 2.561942 2.156983 3.490869 4.490969 13 H 4.600834 3.305631 2.158562 2.987888 4.293851 14 C 2.572695 1.362557 2.309245 3.627310 4.137879 15 H 3.490869 2.156983 2.561942 3.892811 4.648037 16 H 2.987888 2.158562 3.305631 4.600833 4.960845 6 7 8 9 10 6 C 0.000000 7 H 2.148974 0.000000 8 H 3.462876 5.056307 0.000000 9 H 2.180105 4.321138 2.512316 0.000000 10 H 1.088998 2.512316 4.321138 2.445974 0.000000 11 C 4.137880 4.451492 2.893730 4.667489 5.219617 12 H 4.648039 4.519147 3.907844 5.487954 5.696067 13 H 4.960845 5.473834 2.917746 5.111979 6.038152 14 C 3.720829 2.893729 4.451491 5.219616 4.667488 15 H 4.490968 3.907844 4.519145 5.696065 5.487952 16 H 4.293851 2.917746 5.473834 6.038151 5.111979 11 12 13 14 15 11 C 0.000000 12 H 1.084239 0.000000 13 H 1.075621 1.795089 0.000000 14 C 2.428235 2.283340 3.349152 0.000000 15 H 2.283340 2.215626 2.927864 1.084239 0.000000 16 H 3.349153 2.927865 4.274212 1.075621 1.795089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6484245 2.2406185 1.4275837 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.0598013606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000108 0.000000 0.000000 Rot= 1.000000 0.000148 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126088487779 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.44D-02 Max=6.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.08D-03 Max=2.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.41D-04 Max=4.04D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.19D-05 Max=7.37D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.30D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.72D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.68D-07 Max=6.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.19D-07 Max=1.06D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=1.73D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000668299 0.000450851 -0.002510825 2 6 0.007912120 -0.003849617 0.000045625 3 6 0.007912114 0.003849591 -0.000045481 4 6 0.000668302 -0.000450839 0.002510795 5 6 0.002207651 0.001339867 0.000320291 6 6 0.002207648 -0.001339859 -0.000320307 7 1 0.000084889 0.000041123 -0.000429118 8 1 0.000084890 -0.000041121 0.000429103 9 1 0.000107985 -0.000031626 0.000000687 10 1 0.000107985 0.000031628 -0.000000693 11 6 -0.009873905 0.028779161 -0.006056734 12 1 0.002325213 0.000539175 0.004954004 13 1 -0.003432268 0.004659891 -0.004946192 14 6 -0.009873880 -0.028779157 0.006056679 15 1 0.002325239 -0.000539178 -0.004954019 16 1 -0.003432283 -0.004659889 0.004946185 ------------------------------------------------------------------- Cartesian Forces: Max 0.028779161 RMS 0.006897981 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= -0.0008573153 Current lowest Hessian eigenvalue = 0.0001520660 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000700 at pt 19 Maximum DWI gradient std dev = 0.002729255 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 1.63135 # 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 -0.682174 -1.433808 -0.150400 2 6 0 0.579309 -0.734161 0.030458 3 6 0 0.579310 0.734161 -0.030459 4 6 0 -0.682174 1.433808 0.150399 5 6 0 -1.835832 0.723832 0.092287 6 6 0 -1.835832 -0.723832 -0.092286 7 1 0 -0.660873 -2.512892 -0.277355 8 1 0 -0.660872 2.512892 0.277354 9 1 0 -2.806647 1.210360 0.174465 10 1 0 -2.806647 -1.210360 -0.174463 11 6 0 1.831121 1.182758 -0.316432 12 1 0 2.546723 0.616269 -0.901975 13 1 0 2.201688 2.156427 -0.049123 14 6 0 1.831120 -1.182758 0.316433 15 1 0 2.546721 -0.616269 0.901978 16 1 0 2.201687 -2.156428 0.049126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453807 0.000000 3 C 2.511139 1.469585 0.000000 4 C 2.883349 2.511138 1.453807 0.000000 5 C 2.458705 2.821785 2.418281 1.355865 0.000000 6 C 1.355865 2.418280 2.821786 2.458705 1.459382 7 H 1.086735 2.190133 3.484589 3.969870 3.463169 8 H 3.969870 3.484589 2.190133 1.086735 2.148375 9 H 3.407425 3.907249 3.425414 2.136327 1.089011 10 H 2.136327 3.425413 3.907250 3.407425 2.180535 11 C 3.631891 2.315587 1.360166 2.568581 3.718092 12 H 3.897879 2.561993 2.155030 3.493085 4.495210 13 H 4.606160 3.315712 2.157615 2.979706 4.286478 14 C 2.568581 1.360166 2.315587 3.631891 4.139065 15 H 3.493084 2.155030 2.561993 3.897877 4.653841 16 H 2.979706 2.157615 3.315712 4.606159 4.959770 6 7 8 9 10 6 C 0.000000 7 H 2.148375 0.000000 8 H 3.463169 5.056303 0.000000 9 H 2.180535 4.321005 2.512274 0.000000 10 H 1.089011 2.512274 4.321005 2.445738 0.000000 11 C 4.139066 4.457509 2.886498 4.663757 5.220733 12 H 4.653843 4.524430 3.908538 5.492744 5.703019 13 H 4.959770 5.481686 2.903086 5.101809 6.036090 14 C 3.718091 2.886498 4.457508 5.220732 4.663756 15 H 4.495209 3.908537 4.524429 5.703016 5.492743 16 H 4.286478 2.903086 5.481686 6.036089 5.101808 11 12 13 14 15 11 C 0.000000 12 H 1.084370 0.000000 13 H 1.075549 1.794016 0.000000 14 C 2.448710 2.287597 3.379513 0.000000 15 H 2.287597 2.184810 2.951522 1.084370 0.000000 16 H 3.379513 2.951523 4.313974 1.075549 1.794016 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6285926 2.2443474 1.4257482 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.0008711040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000126 0.000000 0.000000 Rot= 1.000000 0.000143 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123320968319 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.44D-02 Max=6.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.01D-03 Max=2.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.27D-04 Max=3.86D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.85D-05 Max=7.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.24D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.56D-06 Max=2.65D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.80D-07 Max=6.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.13D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.58D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000878897 0.000582381 -0.002324973 2 6 0.007554635 -0.003491727 0.000203394 3 6 0.007554630 0.003491702 -0.000203256 4 6 0.000878899 -0.000582369 0.002324946 5 6 0.002176139 0.001135824 0.000369208 6 6 0.002176136 -0.001135816 -0.000369223 7 1 0.000097116 0.000055262 -0.000427583 8 1 0.000097116 -0.000055260 0.000427568 9 1 0.000117113 -0.000030167 0.000025816 10 1 0.000117113 0.000030169 -0.000025822 11 6 -0.009581871 0.028504617 -0.005901020 12 1 0.002278157 0.000832539 0.004893661 13 1 -0.003520201 0.004556133 -0.004960909 14 6 -0.009581846 -0.028504614 0.005900967 15 1 0.002278182 -0.000832543 -0.004893676 16 1 -0.003520215 -0.004556131 0.004960902 ------------------------------------------------------------------- Cartesian Forces: Max 0.028504617 RMS 0.006797470 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 = 0.000000594 at pt 19 Maximum DWI gradient std dev = 0.002675344 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 1.77966 # 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 -0.681832 -1.433577 -0.151189 2 6 0 0.581932 -0.735337 0.030560 3 6 0 0.581932 0.735337 -0.030562 4 6 0 -0.681832 1.433577 0.151188 5 6 0 -1.835064 0.724203 0.092427 6 6 0 -1.835065 -0.724203 -0.092426 7 1 0 -0.660435 -2.512630 -0.279151 8 1 0 -0.660435 2.512630 0.279150 9 1 0 -2.806136 1.210238 0.174630 10 1 0 -2.806136 -1.210237 -0.174627 11 6 0 1.827747 1.192793 -0.318483 12 1 0 2.556441 0.620164 -0.881642 13 1 0 2.186759 2.175673 -0.069963 14 6 0 1.827746 -1.192794 0.318485 15 1 0 2.556439 -0.620164 0.881644 16 1 0 2.186758 -2.175674 0.069965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455222 0.000000 3 C 2.513134 1.471944 0.000000 4 C 2.883055 2.513133 1.455222 0.000000 5 C 2.458721 2.824174 2.420149 1.355216 0.000000 6 C 1.355216 2.420149 2.824174 2.458721 1.460155 7 H 1.086824 2.190472 3.486340 3.969660 3.463367 8 H 3.969660 3.486340 2.190472 1.086824 2.147810 9 H 3.407137 3.909606 3.427337 2.136141 1.089021 10 H 2.136141 3.427337 3.909607 3.407137 2.180908 11 C 3.636454 2.321976 1.358020 2.564479 3.715455 12 H 3.903566 2.562847 2.153204 3.494966 4.499439 13 H 4.611085 3.325591 2.156754 2.971267 4.278808 14 C 2.564479 1.358020 2.321976 3.636453 4.140309 15 H 3.494965 2.153204 2.562846 3.903564 4.659988 16 H 2.971267 2.156754 3.325591 4.611084 4.958311 6 7 8 9 10 6 C 0.000000 7 H 2.147810 0.000000 8 H 3.463367 5.056178 0.000000 9 H 2.180908 4.320844 2.512207 0.000000 10 H 1.089021 2.512207 4.320844 2.445543 0.000000 11 C 4.140310 4.463492 2.879268 4.660079 5.221889 12 H 4.659990 4.530528 3.908600 5.497374 5.710295 13 H 4.958312 5.489122 2.888241 5.091257 6.033602 14 C 3.715455 2.879267 4.463491 5.221888 4.660078 15 H 4.499437 3.908599 4.530527 5.710293 5.497373 16 H 4.278808 2.888241 5.489122 6.033601 5.091256 11 12 13 14 15 11 C 0.000000 12 H 1.084457 0.000000 13 H 1.075502 1.793068 0.000000 14 C 2.469161 2.293058 3.409743 0.000000 15 H 2.293058 2.155827 2.976395 1.084457 0.000000 16 H 3.409744 2.976396 4.353596 1.075502 1.793068 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6089770 2.2480941 1.4239400 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.9423999270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000143 0.000000 0.000000 Rot= 1.000000 0.000138 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120589754828 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.43D-02 Max=6.70D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.15D-04 Max=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.54D-05 Max=6.70D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.18D-05 Max=9.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.41D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.78D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=8.51D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.56D-08 Max=1.10D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=1.85D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063331 0.000715994 -0.002112103 2 6 0.007187955 -0.003119779 0.000373758 3 6 0.007187950 0.003119755 -0.000373626 4 6 0.001063333 -0.000715983 0.002112079 5 6 0.002135335 0.000945187 0.000420663 6 6 0.002135333 -0.000945179 -0.000420678 7 1 0.000109627 0.000069455 -0.000421656 8 1 0.000109627 -0.000069452 0.000421642 9 1 0.000125080 -0.000028597 0.000052519 10 1 0.000125080 0.000028599 -0.000052525 11 6 -0.009258287 0.028024397 -0.005689353 12 1 0.002213375 0.001098773 0.004798055 13 1 -0.003576429 0.004408097 -0.004924078 14 6 -0.009258263 -0.028024395 0.005689302 15 1 0.002213398 -0.001098777 -0.004798069 16 1 -0.003576443 -0.004408095 0.004924071 ------------------------------------------------------------------- Cartesian Forces: Max 0.028024397 RMS 0.006653742 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 = 0.000000509 at pt 28 Maximum DWI gradient std dev = 0.002654462 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 1.92797 # 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 -0.681420 -1.433294 -0.151913 2 6 0 0.584473 -0.736402 0.030728 3 6 0 0.584473 0.736402 -0.030730 4 6 0 -0.681420 1.433294 0.151912 5 6 0 -1.834298 0.724516 0.092589 6 6 0 -1.834298 -0.724516 -0.092588 7 1 0 -0.659935 -2.512303 -0.280949 8 1 0 -0.659935 2.512303 0.280948 9 1 0 -2.805583 1.210120 0.174916 10 1 0 -2.805584 -1.210119 -0.174913 11 6 0 1.824426 1.202826 -0.320492 12 1 0 2.566041 0.625227 -0.861361 13 1 0 2.171352 2.194600 -0.090969 14 6 0 1.824425 -1.202826 0.320493 15 1 0 2.566039 -0.625227 0.861363 16 1 0 2.171351 -2.194601 0.090972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456538 0.000000 3 C 2.514906 1.474086 0.000000 4 C 2.882643 2.514906 1.456538 0.000000 5 C 2.458668 2.826404 2.421942 1.354626 0.000000 6 C 1.354626 2.421942 2.826405 2.458668 1.460816 7 H 1.086909 2.190780 3.487871 3.969327 3.463474 8 H 3.969327 3.487871 2.190780 1.086909 2.147275 9 H 3.406834 3.911805 3.429166 2.135979 1.089029 10 H 2.135979 3.429166 3.911805 3.406834 2.181231 11 C 3.640991 2.328400 1.356096 2.560380 3.712907 12 H 3.909838 2.564463 2.151492 3.496526 4.503650 13 H 4.615586 3.335231 2.155958 2.962581 4.270839 14 C 2.560380 1.356096 2.328399 3.640990 4.141599 15 H 3.496526 2.151492 2.564462 3.909836 4.666453 16 H 2.962580 2.155958 3.335231 4.615586 4.956457 6 7 8 9 10 6 C 0.000000 7 H 2.147275 0.000000 8 H 3.463474 5.055926 0.000000 9 H 2.181231 4.320653 2.512117 0.000000 10 H 1.089029 2.512117 4.320653 2.445391 0.000000 11 C 4.141600 4.469429 2.872022 4.656444 5.223073 12 H 4.666455 4.537388 3.908048 5.501847 5.717872 13 H 4.956457 5.496109 2.873228 5.080332 6.030676 14 C 3.712906 2.872021 4.469428 5.223072 4.656443 15 H 4.503648 3.908048 4.537387 5.717870 5.501845 16 H 4.270839 2.873228 5.496108 6.030675 5.080332 11 12 13 14 15 11 C 0.000000 12 H 1.084505 0.000000 13 H 1.075479 1.792265 0.000000 14 C 2.489583 2.299685 3.439792 0.000000 15 H 2.299685 2.128712 3.002356 1.084505 0.000000 16 H 3.439792 3.002357 4.392970 1.075479 1.792265 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5895939 2.2518655 1.4221638 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.8846172457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000159 0.000000 0.000000 Rot= 1.000000 0.000132 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117912687618 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.42D-02 Max=6.65D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.04D-04 Max=3.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.25D-05 Max=6.37D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.13D-05 Max=8.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.32D-06 Max=2.43D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.69D-07 Max=5.41D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=1.02D-07 Max=7.65D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.59D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=2.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001221421 0.000848110 -0.001878508 2 6 0.006821474 -0.002748788 0.000551710 3 6 0.006821471 0.002748766 -0.000551583 4 6 0.001221422 -0.000848099 0.001878486 5 6 0.002086249 0.000770547 0.000473745 6 6 0.002086248 -0.000770538 -0.000473761 7 1 0.000122011 0.000083284 -0.000411623 8 1 0.000122011 -0.000083281 0.000411610 9 1 0.000131809 -0.000026952 0.000080281 10 1 0.000131809 0.000026954 -0.000080287 11 6 -0.008914788 0.027375498 -0.005433276 12 1 0.002133634 0.001334429 0.004673953 13 1 -0.003601824 0.004224477 -0.004841513 14 6 -0.008914764 -0.027375497 0.005433227 15 1 0.002133655 -0.001334433 -0.004673966 16 1 -0.003601837 -0.004224474 0.004841505 ------------------------------------------------------------------- Cartesian Forces: Max 0.027375498 RMS 0.006475495 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 = 0.000000440 at pt 28 Maximum DWI gradient std dev = 0.002661431 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 2.07628 # 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 -0.680943 -1.432954 -0.152566 2 6 0 0.586945 -0.737358 0.030967 3 6 0 0.586946 0.737358 -0.030969 4 6 0 -0.680943 1.432954 0.152565 5 6 0 -1.833531 0.724775 0.092776 6 6 0 -1.833531 -0.724775 -0.092775 7 1 0 -0.659368 -2.511907 -0.282742 8 1 0 -0.659367 2.511907 0.282741 9 1 0 -2.804989 1.210006 0.175334 10 1 0 -2.804989 -1.210006 -0.175331 11 6 0 1.821149 1.212856 -0.322452 12 1 0 2.575514 0.631401 -0.841136 13 1 0 2.155488 2.213162 -0.112081 14 6 0 1.821148 -1.212856 0.322454 15 1 0 2.575512 -0.631401 0.841138 16 1 0 2.155487 -2.213163 0.112084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457765 0.000000 3 C 2.516463 1.476017 0.000000 4 C 2.882106 2.516462 1.457765 0.000000 5 C 2.458545 2.828490 2.423670 1.354087 0.000000 6 C 1.354087 2.423670 2.828491 2.458545 1.461377 7 H 1.086991 2.191057 3.489185 3.968864 3.463492 8 H 3.968864 3.489184 2.191057 1.086991 2.146762 9 H 3.406512 3.913858 3.430915 2.135836 1.089034 10 H 2.135836 3.430915 3.913859 3.406512 2.181510 11 C 3.645495 2.334844 1.354370 2.556276 3.710434 12 H 3.916657 2.566802 2.149884 3.497777 4.507836 13 H 4.619648 3.344602 2.155204 2.953659 4.262574 14 C 2.556276 1.354370 2.334844 3.645495 4.142926 15 H 3.497776 2.149884 2.566801 3.916656 4.673213 16 H 2.953659 2.155204 3.344602 4.619648 4.954202 6 7 8 9 10 6 C 0.000000 7 H 2.146762 0.000000 8 H 3.463492 5.055539 0.000000 9 H 2.181510 4.320435 2.512006 0.000000 10 H 1.089034 2.512006 4.320435 2.445285 0.000000 11 C 4.142927 4.475309 2.864743 4.652843 5.224276 12 H 4.673215 4.544958 3.906899 5.506161 5.725722 13 H 4.954202 5.502619 2.858066 5.069050 6.027306 14 C 3.710433 2.864743 4.475309 5.224274 4.652842 15 H 4.507835 3.906899 4.544957 5.725720 5.506159 16 H 4.262573 2.858066 5.502619 6.027305 5.069049 11 12 13 14 15 11 C 0.000000 12 H 1.084523 0.000000 13 H 1.075478 1.791623 0.000000 14 C 2.509976 2.307443 3.469612 0.000000 15 H 2.307442 2.103501 3.029288 1.084523 0.000000 16 H 3.469612 3.029289 4.431998 1.075478 1.791623 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5704541 2.2556679 1.4204231 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.8277133067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000175 0.000000 0.000000 Rot= 1.000000 0.000127 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.115304761214 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.42D-02 Max=6.66D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.94D-04 Max=3.41D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.99D-05 Max=6.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=8.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.37D-06 Max=2.28D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.55D-07 Max=5.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=9.71D-08 Max=6.97D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.17D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=2.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001353659 0.000975360 -0.001629597 2 6 0.006460302 -0.002389492 0.000732328 3 6 0.006460299 0.002389471 -0.000732207 4 6 0.001353660 -0.000975349 0.001629579 5 6 0.002029435 0.000612907 0.000527502 6 6 0.002029434 -0.000612898 -0.000527518 7 1 0.000133863 0.000096378 -0.000397747 8 1 0.000133863 -0.000096376 0.000397735 9 1 0.000137246 -0.000025254 0.000108619 10 1 0.000137246 0.000025256 -0.000108626 11 6 -0.008558301 0.026588021 -0.005142777 12 1 0.002041075 0.001538047 0.004526157 13 1 -0.003597293 0.004013045 -0.004718562 14 6 -0.008558277 -0.026588021 0.005142729 15 1 0.002041095 -0.001538052 -0.004526170 16 1 -0.003597305 -0.004013042 0.004718554 ------------------------------------------------------------------- Cartesian Forces: Max 0.026588021 RMS 0.006269478 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 = 0.000000385 at pt 28 Maximum DWI gradient std dev = 0.002692696 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 2.22460 # 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 -0.680404 -1.432556 -0.153142 2 6 0 0.589360 -0.738211 0.031283 3 6 0 0.589360 0.738211 -0.031284 4 6 0 -0.680404 1.432556 0.153141 5 6 0 -1.832762 0.724984 0.092989 6 6 0 -1.832762 -0.724984 -0.092988 7 1 0 -0.658729 -2.511440 -0.284521 8 1 0 -0.658729 2.511440 0.284520 9 1 0 -2.804353 1.209896 0.175895 10 1 0 -2.804353 -1.209896 -0.175893 11 6 0 1.817905 1.222885 -0.324360 12 1 0 2.584847 0.638633 -0.820970 13 1 0 2.139196 2.231319 -0.133238 14 6 0 1.817904 -1.222885 0.324361 15 1 0 2.584846 -0.638633 0.820972 16 1 0 2.139195 -2.231320 0.133241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458914 0.000000 3 C 2.517812 1.477747 0.000000 4 C 2.881437 2.517812 1.458914 0.000000 5 C 2.458351 2.830445 2.425344 1.353590 0.000000 6 C 1.353590 2.425344 2.830446 2.458351 1.461847 7 H 1.087070 2.191301 3.490285 3.968265 3.463425 8 H 3.968265 3.490285 2.191301 1.087070 2.146267 9 H 3.406167 3.915778 3.432594 2.135710 1.089037 10 H 2.135710 3.432593 3.915778 3.406168 2.181754 11 C 3.649963 2.341303 1.352821 2.552159 3.708025 12 H 3.923989 2.569826 2.148369 3.498724 4.511990 13 H 4.623259 3.353680 2.154475 2.944517 4.254019 14 C 2.552159 1.352821 2.341303 3.649962 4.144284 15 H 3.498724 2.148369 2.569826 3.923988 4.680243 16 H 2.944517 2.154475 3.353680 4.623259 4.951545 6 7 8 9 10 6 C 0.000000 7 H 2.146267 0.000000 8 H 3.463425 5.055011 0.000000 9 H 2.181754 4.320188 2.511876 0.000000 10 H 1.089037 2.511876 4.320188 2.445229 0.000000 11 C 4.144285 4.481126 2.857416 4.649268 5.225489 12 H 4.680244 4.553189 3.905164 5.510314 5.733818 13 H 4.951546 5.508634 2.842776 5.057425 6.023493 14 C 3.708025 2.857416 4.481125 5.225488 4.649267 15 H 4.511988 3.905163 4.553188 5.733816 5.510313 16 H 4.254018 2.842776 5.508633 6.023492 5.057425 11 12 13 14 15 11 C 0.000000 12 H 1.084515 0.000000 13 H 1.075498 1.791153 0.000000 14 C 2.530342 2.316298 3.499165 0.000000 15 H 2.316297 2.080237 3.057082 1.084515 0.000000 16 H 3.499165 3.057083 4.470588 1.075498 1.791153 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5515626 2.2595070 1.4187201 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.7718363325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000190 0.000000 0.000000 Rot= 1.000000 0.000121 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112778702772 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.41D-02 Max=6.68D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.85D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.76D-05 Max=5.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.13D-05 Max=8.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.39D-07 Max=4.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=9.44D-08 Max=6.75D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.66D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=2.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001460821 0.001094641 -0.001370117 2 6 0.006106893 -0.002049259 0.000910940 3 6 0.006106891 0.002049239 -0.000910823 4 6 0.001460821 -0.001094631 0.001370101 5 6 0.001965189 0.000472336 0.000580966 6 6 0.001965188 -0.000472327 -0.000580981 7 1 0.000144793 0.000108425 -0.000380268 8 1 0.000144793 -0.000108423 0.000380257 9 1 0.000141382 -0.000023532 0.000137066 10 1 0.000141382 0.000023533 -0.000137073 11 6 -0.008192696 0.025686474 -0.004826350 12 1 0.001937483 0.001709468 0.004357833 13 1 -0.003563880 0.003780681 -0.004560104 14 6 -0.008192671 -0.025686475 0.004826304 15 1 0.001937502 -0.001709473 -0.004357845 16 1 -0.003563891 -0.003780678 0.004560096 ------------------------------------------------------------------- Cartesian Forces: Max 0.025686475 RMS 0.006040960 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 = 0.000000341 at pt 28 Maximum DWI gradient std dev = 0.002745108 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 2.37291 # 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 -0.679807 -1.432097 -0.153636 2 6 0 0.591726 -0.738964 0.031681 3 6 0 0.591726 0.738964 -0.031682 4 6 0 -0.679806 1.432097 0.153635 5 6 0 -1.831991 0.725149 0.093231 6 6 0 -1.831992 -0.725149 -0.093230 7 1 0 -0.658018 -2.510902 -0.286277 8 1 0 -0.658017 2.510902 0.286276 9 1 0 -2.803677 1.209790 0.176613 10 1 0 -2.803677 -1.209790 -0.176611 11 6 0 1.814685 1.232917 -0.326210 12 1 0 2.594024 0.646881 -0.800871 13 1 0 2.122506 2.249039 -0.154380 14 6 0 1.814684 -1.232917 0.326211 15 1 0 2.594023 -0.646881 0.800873 16 1 0 2.122505 -2.249039 0.154383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459990 0.000000 3 C 2.518963 1.479286 0.000000 4 C 2.880630 2.518963 1.459990 0.000000 5 C 2.458086 2.832282 2.426974 1.353128 0.000000 6 C 1.353128 2.426973 2.832282 2.458086 1.462236 7 H 1.087147 2.191511 3.491176 3.967524 3.463274 8 H 3.967524 3.491176 2.191511 1.087147 2.145785 9 H 3.405798 3.917576 3.434214 2.135597 1.089037 10 H 2.135597 3.434213 3.917577 3.405798 2.181966 11 C 3.654391 2.347771 1.351430 2.548021 3.705672 12 H 3.931798 2.573501 2.146935 3.499373 4.516100 13 H 4.626415 3.362449 2.153756 2.935169 4.245185 14 C 2.548021 1.351430 2.347771 3.654390 4.145666 15 H 3.499373 2.146935 2.573501 3.931797 4.687518 16 H 2.935169 2.153756 3.362449 4.626415 4.948492 6 7 8 9 10 6 C 0.000000 7 H 2.145785 0.000000 8 H 3.463274 5.054338 0.000000 9 H 2.181966 4.319915 2.511727 0.000000 10 H 1.089037 2.511727 4.319915 2.445227 0.000000 11 C 4.145666 4.486873 2.850025 4.645711 5.226706 12 H 4.687520 4.562037 3.902850 5.514301 5.742134 13 H 4.948493 5.514140 2.827377 5.045480 6.019241 14 C 3.705671 2.850025 4.486873 5.226705 4.645710 15 H 4.516099 3.902850 4.562036 5.742133 5.514300 16 H 4.245185 2.827377 5.514140 6.019240 5.045479 11 12 13 14 15 11 C 0.000000 12 H 1.084486 0.000000 13 H 1.075538 1.790862 0.000000 14 C 2.550684 2.326226 3.528418 0.000000 15 H 2.326225 2.058981 3.085642 1.084486 0.000000 16 H 3.528419 3.085643 4.508662 1.075538 1.790862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5329195 2.2633882 1.4170560 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.7170910625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000205 0.000000 0.000000 Rot= 1.000000 0.000115 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110345409292 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.41D-02 Max=6.70D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.77D-04 Max=3.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.55D-05 Max=5.44D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.14D-05 Max=8.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.40D-06 Max=1.94D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.24D-07 Max=4.29D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=9.22D-08 Max=6.51D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.69D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.21D-09 Max=2.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001543821 0.001203151 -0.001104315 2 6 0.005762059 -0.001732814 0.001083144 3 6 0.005762057 0.001732795 -0.001083032 4 6 0.001543821 -0.001203141 0.001104302 5 6 0.001893693 0.000348248 0.000633144 6 6 0.001893693 -0.000348239 -0.000633160 7 1 0.000154444 0.000119141 -0.000359418 8 1 0.000154444 -0.000119139 0.000359408 9 1 0.000144208 -0.000021810 0.000165160 10 1 0.000144208 0.000021811 -0.000165167 11 6 -0.007819842 0.024690748 -0.004491297 12 1 0.001824405 0.001849392 0.004170965 13 1 -0.003502803 0.003533505 -0.004370547 14 6 -0.007819817 -0.024690750 0.004491251 15 1 0.001824422 -0.001849397 -0.004170977 16 1 -0.003502813 -0.003533502 0.004370539 ------------------------------------------------------------------- Cartesian Forces: Max 0.024690750 RMS 0.005794065 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 = 0.000000304 at pt 27 Maximum DWI gradient std dev = 0.002817154 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 2.52122 # 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 -0.679153 -1.431576 -0.154040 2 6 0 0.594053 -0.739624 0.032165 3 6 0 0.594053 0.739624 -0.032167 4 6 0 -0.679153 1.431576 0.154039 5 6 0 -1.831218 0.725273 0.093505 6 6 0 -1.831218 -0.725273 -0.093504 7 1 0 -0.657231 -2.510291 -0.287999 8 1 0 -0.657231 2.510291 0.287998 9 1 0 -2.802960 1.209688 0.177499 10 1 0 -2.802960 -1.209688 -0.177497 11 6 0 1.811481 1.242957 -0.328000 12 1 0 2.603027 0.656108 -0.780851 13 1 0 2.105449 2.266295 -0.175447 14 6 0 1.811480 -1.242957 0.328001 15 1 0 2.603026 -0.656108 0.780853 16 1 0 2.105448 -2.266295 0.175450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461001 0.000000 3 C 2.519924 1.480646 0.000000 4 C 2.879679 2.519924 1.461001 0.000000 5 C 2.457749 2.834012 2.428568 1.352695 0.000000 6 C 1.352695 2.428568 2.834013 2.457749 1.462551 7 H 1.087222 2.191684 3.491863 3.966635 3.463042 8 H 3.966635 3.491863 2.191684 1.087222 2.145312 9 H 3.405400 3.919264 3.435785 2.135495 1.089034 10 H 2.135496 3.435785 3.919265 3.405400 2.182154 11 C 3.658776 2.354246 1.350182 2.543854 3.703366 12 H 3.940054 2.577798 2.145572 3.499725 4.520157 13 H 4.629116 3.370900 2.153037 2.925632 4.236087 14 C 2.543854 1.350182 2.354246 3.658776 4.147067 15 H 3.499725 2.145572 2.577798 3.940053 4.695017 16 H 2.925632 2.153037 3.370900 4.629116 4.945051 6 7 8 9 10 6 C 0.000000 7 H 2.145312 0.000000 8 H 3.463042 5.053515 0.000000 9 H 2.182154 4.319616 2.511559 0.000000 10 H 1.089034 2.511560 4.319616 2.445281 0.000000 11 C 4.147068 4.492550 2.842556 4.642165 5.227923 12 H 4.695018 4.571463 3.899964 5.518114 5.750646 13 H 4.945052 5.519134 2.811888 5.033236 6.014560 14 C 3.703365 2.842556 4.492550 5.227922 4.642164 15 H 4.520156 3.899963 4.571462 5.750644 5.518113 16 H 4.236086 2.811888 5.519134 6.014560 5.033235 11 12 13 14 15 11 C 0.000000 12 H 1.084441 0.000000 13 H 1.075598 1.790754 0.000000 14 C 2.571012 2.337210 3.557348 0.000000 15 H 2.337209 2.039812 3.114889 1.084441 0.000000 16 H 3.557348 3.114890 4.546152 1.075598 1.790754 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5145195 2.2673159 1.4154310 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.6635390844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000219 0.000000 0.000000 Rot= 1.000000 0.000109 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108014269390 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.41D-02 Max=6.72D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.70D-04 Max=3.04D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.36D-05 Max=5.15D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.16D-05 Max=8.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.75D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.11D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=8.96D-08 Max=6.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.70D-08 Max=1.38D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=2.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001603558 0.001298411 -0.000836087 2 6 0.005425749 -0.001442942 0.001244846 3 6 0.005425747 0.001442923 -0.001244738 4 6 0.001603558 -0.001298402 0.000836077 5 6 0.001815144 0.000239743 0.000683026 6 6 0.001815144 -0.000239734 -0.000683042 7 1 0.000162497 0.000128286 -0.000335430 8 1 0.000162497 -0.000128284 0.000335420 9 1 0.000145734 -0.000020114 0.000192433 10 1 0.000145734 0.000020115 -0.000192440 11 6 -0.007440499 0.023617121 -0.004143901 12 1 0.001703316 0.001958966 0.003966716 13 1 -0.003415514 0.003276921 -0.004153874 14 6 -0.007440474 -0.023617123 0.004143856 15 1 0.001703331 -0.001958971 -0.003966727 16 1 -0.003415522 -0.003276917 0.004153866 ------------------------------------------------------------------- Cartesian Forces: Max 0.023617123 RMS 0.005532076 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 = 0.000000272 at pt 27 Maximum DWI gradient std dev = 0.002907817 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 2.66953 # 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 -0.678445 -1.430991 -0.154346 2 6 0 0.596350 -0.740195 0.032741 3 6 0 0.596350 0.740195 -0.032743 4 6 0 -0.678445 1.430991 0.154345 5 6 0 -1.830443 0.725358 0.093814 6 6 0 -1.830443 -0.725358 -0.093813 7 1 0 -0.656368 -2.509607 -0.289674 8 1 0 -0.656368 2.509607 0.289673 9 1 0 -2.802203 1.209589 0.178568 10 1 0 -2.802203 -1.209589 -0.178567 11 6 0 1.808285 1.253011 -0.329725 12 1 0 2.611836 0.666286 -0.760936 13 1 0 2.088061 2.283069 -0.196377 14 6 0 1.808284 -1.253011 0.329726 15 1 0 2.611834 -0.666287 0.760938 16 1 0 2.088060 -2.283070 0.196380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461952 0.000000 3 C 2.520702 1.481838 0.000000 4 C 2.878581 2.520702 1.461952 0.000000 5 C 2.457340 2.835648 2.430136 1.352287 0.000000 6 C 1.352287 2.430136 2.835648 2.457340 1.462799 7 H 1.087296 2.191819 3.492353 3.965595 3.462731 8 H 3.965595 3.492353 2.191819 1.087296 2.144844 9 H 3.404973 3.920853 3.437316 2.135404 1.089028 10 H 2.135404 3.437316 3.920853 3.404973 2.182322 11 C 3.663120 2.360729 1.349061 2.539651 3.701100 12 H 3.948730 2.582692 2.144274 3.499780 4.524149 13 H 4.631367 3.379027 2.152310 2.915922 4.226741 14 C 2.539651 1.349061 2.360729 3.663120 4.148485 15 H 3.499779 2.144274 2.582692 3.948729 4.702717 16 H 2.915921 2.152310 3.379027 4.631367 4.941236 6 7 8 9 10 6 C 0.000000 7 H 2.144844 0.000000 8 H 3.462731 5.052538 0.000000 9 H 2.182322 4.319291 2.511373 0.000000 10 H 1.089028 2.511373 4.319291 2.445398 0.000000 11 C 4.148486 4.498157 2.834996 4.638625 5.229135 12 H 4.702719 4.581434 3.896506 5.521744 5.759329 13 H 4.941237 5.523616 2.796328 5.020719 6.009464 14 C 3.701099 2.834995 4.498156 5.229134 4.638624 15 H 4.524148 3.896506 4.581433 5.759328 5.521743 16 H 4.226741 2.796328 5.523616 6.009463 5.020718 11 12 13 14 15 11 C 0.000000 12 H 1.084381 0.000000 13 H 1.075675 1.790825 0.000000 14 C 2.591336 2.349243 3.585934 0.000000 15 H 2.349242 2.022833 3.144756 1.084381 0.000000 16 H 3.585935 3.144757 4.582999 1.075675 1.790825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4963525 2.2712944 1.4138443 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.6112001396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000233 0.000000 0.000000 Rot= 1.000000 0.000102 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105793391691 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.40D-02 Max=6.73D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.72D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.64D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.20D-05 Max=4.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.17D-05 Max=8.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.38D-06 Max=1.55D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.98D-07 Max=3.80D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=8.61D-08 Max=5.95D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.70D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=2.19D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001640897 0.001378276 -0.000569125 2 6 0.005097528 -0.001181004 0.001392242 3 6 0.005097527 0.001180987 -0.001392140 4 6 0.001640897 -0.001378266 0.000569117 5 6 0.001729812 0.000145790 0.000729562 6 6 0.001729812 -0.000145780 -0.000729578 7 1 0.000168678 0.000135659 -0.000308537 8 1 0.000168678 -0.000135657 0.000308528 9 1 0.000145977 -0.000018473 0.000218401 10 1 0.000145977 0.000018475 -0.000218408 11 6 -0.007054905 0.022479039 -0.003789670 12 1 0.001575711 0.002039519 0.003745791 13 1 -0.003303713 0.003015694 -0.003913717 14 6 -0.007054880 -0.022479043 0.003789627 15 1 0.001575725 -0.002039524 -0.003745801 16 1 -0.003303720 -0.003015691 0.003913708 ------------------------------------------------------------------- Cartesian Forces: Max 0.022479043 RMS 0.005257656 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 = 0.000000245 at pt 18 Maximum DWI gradient std dev = 0.003015575 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 2.81785 # 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 -0.677686 -1.430339 -0.154548 2 6 0 0.598624 -0.740684 0.033413 3 6 0 0.598625 0.740684 -0.033415 4 6 0 -0.677685 1.430340 0.154547 5 6 0 -1.829664 0.725408 0.094160 6 6 0 -1.829665 -0.725407 -0.094160 7 1 0 -0.655429 -2.508849 -0.291287 8 1 0 -0.655428 2.508849 0.291286 9 1 0 -2.801405 1.209494 0.179835 10 1 0 -2.801406 -1.209494 -0.179833 11 6 0 1.805091 1.263088 -0.331382 12 1 0 2.620426 0.677396 -0.741161 13 1 0 2.070376 2.299352 -0.217106 14 6 0 1.805090 -1.263088 0.331383 15 1 0 2.620425 -0.677397 0.741162 16 1 0 2.070375 -2.299352 0.217108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462847 0.000000 3 C 2.521306 1.482875 0.000000 4 C 2.877329 2.521306 1.462847 0.000000 5 C 2.456859 2.837200 2.431686 1.351899 0.000000 6 C 1.351899 2.431686 2.837200 2.456859 1.462986 7 H 1.087371 2.191914 3.492651 3.964400 3.462342 8 H 3.964400 3.492651 2.191914 1.087371 2.144377 9 H 3.404515 3.922351 3.438817 2.135322 1.089018 10 H 2.135322 3.438817 3.922351 3.404515 2.182475 11 C 3.667425 2.367222 1.348055 2.535405 3.698869 12 H 3.957803 2.588165 2.143033 3.499536 4.528065 13 H 4.633179 3.386832 2.151567 2.906054 4.217167 14 C 2.535405 1.348055 2.367222 3.667424 4.149919 15 H 3.499536 2.143033 2.588165 3.957802 4.710601 16 H 2.906054 2.151567 3.386832 4.633179 4.937063 6 7 8 9 10 6 C 0.000000 7 H 2.144377 0.000000 8 H 3.462342 5.051404 0.000000 9 H 2.182475 4.318940 2.511167 0.000000 10 H 1.089018 2.511167 4.318940 2.445581 0.000000 11 C 4.149920 4.503695 2.827329 4.635086 5.230339 12 H 4.710603 4.591924 3.892478 5.525180 5.768163 13 H 4.937064 5.527595 2.780712 5.007954 6.003969 14 C 3.698869 2.827329 4.503695 5.230338 4.635086 15 H 4.528064 3.892478 4.591924 5.768161 5.525179 16 H 4.217167 2.780712 5.527594 6.003968 5.007953 11 12 13 14 15 11 C 0.000000 12 H 1.084308 0.000000 13 H 1.075768 1.791069 0.000000 14 C 2.611671 2.362330 3.614166 0.000000 15 H 2.362330 2.008170 3.175195 1.084308 0.000000 16 H 3.614166 3.175196 4.619158 1.075768 1.791069 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4784036 2.2753275 1.4122940 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.5600540689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000246 0.000000 0.000000 Rot= 1.000000 0.000096 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103689756557 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.40D-02 Max=6.75D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.60D-04 Max=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.06D-05 Max=4.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.19D-05 Max=8.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.36D-06 Max=1.35D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.88D-07 Max=3.80D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=8.36D-08 Max=5.81D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.68D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001656690 0.001440926 -0.000307016 2 6 0.004776835 -0.000947374 0.001521795 3 6 0.004776834 0.000947358 -0.001521698 4 6 0.001656690 -0.001440917 0.000307010 5 6 0.001638074 0.000065323 0.000771644 6 6 0.001638074 -0.000065314 -0.000771661 7 1 0.000172763 0.000141099 -0.000278992 8 1 0.000172763 -0.000141097 0.000278984 9 1 0.000144970 -0.000016918 0.000242554 10 1 0.000144970 0.000016919 -0.000242561 11 6 -0.006663146 0.021287748 -0.003433544 12 1 0.001443171 0.002092385 0.003508768 13 1 -0.003169372 0.002754051 -0.003653430 14 6 -0.006663121 -0.021287753 0.003433503 15 1 0.001443183 -0.002092390 -0.003508777 16 1 -0.003169378 -0.002754048 0.003653421 ------------------------------------------------------------------- Cartesian Forces: Max 0.021287753 RMS 0.004973017 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 = 0.000000220 at pt 18 Maximum DWI gradient std dev = 0.003141724 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 2.96616 # 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 -0.676876 -1.429622 -0.154636 2 6 0 0.600884 -0.741095 0.034185 3 6 0 0.600884 0.741095 -0.034187 4 6 0 -0.676876 1.429622 0.154635 5 6 0 -1.828885 0.725424 0.094548 6 6 0 -1.828885 -0.725424 -0.094547 7 1 0 -0.654414 -2.508018 -0.292821 8 1 0 -0.654413 2.508018 0.292820 9 1 0 -2.800568 1.209402 0.181315 10 1 0 -2.800569 -1.209402 -0.181314 11 6 0 1.801892 1.273197 -0.332969 12 1 0 2.628775 0.689427 -0.721575 13 1 0 2.052430 2.315138 -0.237563 14 6 0 1.801891 -1.273197 0.332970 15 1 0 2.628774 -0.689427 0.721576 16 1 0 2.052428 -2.315139 0.237565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463692 0.000000 3 C 2.521743 1.483766 0.000000 4 C 2.875921 2.521743 1.463692 0.000000 5 C 2.456305 2.838678 2.433227 1.351528 0.000000 6 C 1.351528 2.433227 2.838679 2.456305 1.463118 7 H 1.087446 2.191968 3.492764 3.963045 3.461875 8 H 3.963045 3.492764 2.191968 1.087446 2.143907 9 H 3.404024 3.923769 3.440295 2.135247 1.089006 10 H 2.135247 3.440295 3.923769 3.404024 2.182618 11 C 3.671692 2.373730 1.347154 2.531110 3.696670 12 H 3.967255 2.594206 2.141848 3.498994 4.531896 13 H 4.634567 3.394318 2.150804 2.896043 4.207385 14 C 2.531110 1.347154 2.373730 3.671691 4.151369 15 H 3.498994 2.141848 2.594206 3.967254 4.718653 16 H 2.896043 2.150804 3.394318 4.634567 4.932551 6 7 8 9 10 6 C 0.000000 7 H 2.143907 0.000000 8 H 3.461875 5.050108 0.000000 9 H 2.182618 4.318564 2.510940 0.000000 10 H 1.089006 2.510940 4.318564 2.445836 0.000000 11 C 4.151370 4.509172 2.819545 4.631544 5.231533 12 H 4.718654 4.602913 3.887878 5.528413 5.777128 13 H 4.932552 5.531084 2.765051 4.994968 5.998095 14 C 3.696669 2.819545 4.509172 5.231532 4.631544 15 H 4.531895 3.887878 4.602912 5.777126 5.528412 16 H 4.207384 2.765051 5.531084 5.998094 4.994967 11 12 13 14 15 11 C 0.000000 12 H 1.084222 0.000000 13 H 1.075878 1.791474 0.000000 14 C 2.632032 2.376487 3.642036 0.000000 15 H 2.376487 1.995977 3.206171 1.084222 0.000000 16 H 3.642036 3.206172 4.654590 1.075878 1.791474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4606538 2.2794187 1.4107775 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.5100432959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000259 0.000000 0.000000 Rot= 1.000000 0.000089 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.101709304356 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.40D-02 Max=6.77D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.67D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.57D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.94D-05 Max=4.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=8.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.34D-06 Max=1.28D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.79D-07 Max=3.76D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=8.23D-08 Max=5.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.62D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001651808 0.001484881 -0.000053339 2 6 0.004463141 -0.000741736 0.001630213 3 6 0.004463140 0.000741721 -0.001630121 4 6 0.001651807 -0.001484872 0.000053335 5 6 0.001540466 -0.000002655 0.000808086 6 6 0.001540466 0.000002664 -0.000808103 7 1 0.000174578 0.000144481 -0.000247078 8 1 0.000174578 -0.000144479 0.000247070 9 1 0.000142750 -0.000015474 0.000264352 10 1 0.000142749 0.000015475 -0.000264359 11 6 -0.006265434 0.020052896 -0.003080040 12 1 0.001307403 0.002118809 0.003256371 13 1 -0.003014725 0.002495686 -0.003376213 14 6 -0.006265410 -0.020052901 0.003080000 15 1 0.001307413 -0.002118814 -0.003256380 16 1 -0.003014730 -0.002495683 0.003376204 ------------------------------------------------------------------- Cartesian Forces: Max 0.020052901 RMS 0.004680062 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 = 0.000000197 at pt 18 Maximum DWI gradient std dev = 0.003285357 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 3.11447 # 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 -0.676018 -1.428836 -0.154599 2 6 0 0.603136 -0.741433 0.035061 3 6 0 0.603137 0.741433 -0.035063 4 6 0 -0.676018 1.428836 0.154599 5 6 0 -1.828103 0.725408 0.094979 6 6 0 -1.828103 -0.725408 -0.094979 7 1 0 -0.653324 -2.507115 -0.294256 8 1 0 -0.653324 2.507115 0.294254 9 1 0 -2.799691 1.209312 0.183025 10 1 0 -2.799691 -1.209312 -0.183023 11 6 0 1.798683 1.283348 -0.334482 12 1 0 2.636857 0.702373 -0.702245 13 1 0 2.034258 2.330433 -0.257670 14 6 0 1.798682 -1.283348 0.334483 15 1 0 2.636855 -0.702374 0.702246 16 1 0 2.034256 -2.330434 0.257672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464490 0.000000 3 C 2.522022 1.484524 0.000000 4 C 2.874351 2.522022 1.464490 0.000000 5 C 2.455679 2.840095 2.434768 1.351172 0.000000 6 C 1.351172 2.434768 2.840095 2.455679 1.463200 7 H 1.087522 2.191980 3.492698 3.961527 3.461332 8 H 3.961527 3.492698 2.191980 1.087522 2.143431 9 H 3.403499 3.925116 3.441760 2.135178 1.088989 10 H 2.135179 3.441760 3.925116 3.403499 2.182753 11 C 3.675928 2.380259 1.346348 2.526758 3.694497 12 H 3.977073 2.600810 2.140718 3.498152 4.535632 13 H 4.635550 3.401494 2.150019 2.885903 4.197415 14 C 2.526758 1.346348 2.380259 3.675927 4.152834 15 H 3.498151 2.140718 2.600810 3.977072 4.726858 16 H 2.885903 2.150019 3.401494 4.635550 4.927724 6 7 8 9 10 6 C 0.000000 7 H 2.143431 0.000000 8 H 3.461332 5.048649 0.000000 9 H 2.182753 4.318162 2.510689 0.000000 10 H 1.088989 2.510689 4.318162 2.446167 0.000000 11 C 4.152835 4.514595 2.811628 4.627995 5.232718 12 H 4.726859 4.614386 3.882704 5.531432 5.786206 13 H 4.927725 5.534104 2.749351 4.981785 5.991864 14 C 3.694496 2.811628 4.514595 5.232717 4.627994 15 H 4.535632 3.882704 4.614386 5.786205 5.531431 16 H 4.197415 2.749351 5.534104 5.991863 4.981785 11 12 13 14 15 11 C 0.000000 12 H 1.084120 0.000000 13 H 1.076003 1.792024 0.000000 14 C 2.652441 2.391742 3.669544 0.000000 15 H 2.391742 1.986431 3.237666 1.084120 0.000000 16 H 3.669545 3.237666 4.689270 1.076003 1.792024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4430796 2.2835718 1.4092912 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.4610753604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000272 0.000000 0.000000 Rot= 1.000000 0.000081 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.998569700090E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.39D-02 Max=6.78D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.65D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.55D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.84D-05 Max=4.17D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=8.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.32D-06 Max=1.30D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.72D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=8.12D-08 Max=5.50D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.15D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=2.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001627207 0.001508989 0.000188260 2 6 0.004156026 -0.000563315 0.001714427 3 6 0.004156024 0.000563301 -0.001714341 4 6 0.001627207 -0.001508981 -0.000188261 5 6 0.001437672 -0.000059081 0.000837593 6 6 0.001437672 0.000059090 -0.000837610 7 1 0.000174005 0.000145699 -0.000213121 8 1 0.000174005 -0.000145698 0.000213115 9 1 0.000139358 -0.000014163 0.000283213 10 1 0.000139357 0.000014164 -0.000283219 11 6 -0.005862232 0.018782888 -0.002733418 12 1 0.001170193 0.002119942 0.002989772 13 1 -0.002842242 0.002243846 -0.003085224 14 6 -0.005862208 -0.018782894 0.002733380 15 1 0.001170203 -0.002119946 -0.002989779 16 1 -0.002842246 -0.002243843 0.003085216 ------------------------------------------------------------------- Cartesian Forces: Max 0.018782894 RMS 0.004380478 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 = 0.000000174 at pt 18 Maximum DWI gradient std dev = 0.003447484 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 3.26279 # 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 -0.675113 -1.427983 -0.154428 2 6 0 0.605389 -0.741704 0.036044 3 6 0 0.605390 0.741704 -0.036046 4 6 0 -0.675113 1.427983 0.154427 5 6 0 -1.827321 0.725363 0.095458 6 6 0 -1.827321 -0.725363 -0.095458 7 1 0 -0.652163 -2.506142 -0.295566 8 1 0 -0.652163 2.506143 0.295565 9 1 0 -2.798773 1.209224 0.184982 10 1 0 -2.798774 -1.209224 -0.184980 11 6 0 1.795456 1.293554 -0.335918 12 1 0 2.644645 0.716238 -0.683255 13 1 0 2.015894 2.345248 -0.277338 14 6 0 1.795455 -1.293555 0.335919 15 1 0 2.644644 -0.716238 0.683257 16 1 0 2.015893 -2.345249 0.277340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465246 0.000000 3 C 2.522150 1.485158 0.000000 4 C 2.872617 2.522150 1.465246 0.000000 5 C 2.454979 2.841460 2.436317 1.350828 0.000000 6 C 1.350828 2.436317 2.841460 2.454980 1.463234 7 H 1.087601 2.191951 3.492463 3.959844 3.460711 8 H 3.959844 3.492462 2.191951 1.087601 2.142945 9 H 3.402939 3.926401 3.443218 2.135117 1.088970 10 H 2.135117 3.443218 3.926401 3.402939 2.182886 11 C 3.680138 2.386816 1.345630 2.522344 3.692349 12 H 3.987247 2.607978 2.139648 3.497011 4.539269 13 H 4.636151 3.408373 2.149209 2.875642 4.187279 14 C 2.522344 1.345630 2.386816 3.680137 4.154318 15 H 3.497011 2.139648 2.607978 3.987246 4.735208 16 H 2.875642 2.149209 3.408373 4.636151 4.922604 6 7 8 9 10 6 C 0.000000 7 H 2.142945 0.000000 8 H 3.460711 5.047023 0.000000 9 H 2.182886 4.317732 2.510411 0.000000 10 H 1.088970 2.510411 4.317732 2.446581 0.000000 11 C 4.154319 4.519974 2.803565 4.624434 5.233892 12 H 4.735209 4.626336 3.876956 5.534228 5.795385 13 H 4.922605 5.536683 2.733612 4.968432 5.985301 14 C 3.692348 2.803565 4.519973 5.233891 4.624434 15 H 4.539268 3.876956 4.626335 5.795384 5.534227 16 H 4.187279 2.733612 5.536682 5.985300 4.968431 11 12 13 14 15 11 C 0.000000 12 H 1.084002 0.000000 13 H 1.076143 1.792699 0.000000 14 C 2.672919 2.408133 3.696696 0.000000 15 H 2.408133 1.979733 3.269674 1.084002 0.000000 16 H 3.696697 3.269675 4.723180 1.076143 1.792699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4256538 2.2877901 1.4078307 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.4130262839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000284 0.000000 0.000000 Rot= 1.000000 0.000073 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.981366841646E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.39D-02 Max=6.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.63D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.76D-05 Max=3.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.21D-05 Max=8.95D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.30D-06 Max=1.31D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.66D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=8.03D-08 Max=5.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=2.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001583940 0.001512441 0.000414000 2 6 0.003855182 -0.000411057 0.001771609 3 6 0.003855180 0.000411044 -0.001771532 4 6 0.001583939 -0.001512433 -0.000413999 5 6 0.001330584 -0.000104758 0.000858739 6 6 0.001330584 0.000104767 -0.000858756 7 1 0.000170979 0.000144700 -0.000177515 8 1 0.000170979 -0.000144698 0.000177509 9 1 0.000134853 -0.000012998 0.000298511 10 1 0.000134853 0.000013000 -0.000298517 11 6 -0.005454397 0.017485389 -0.002397665 12 1 0.001033489 0.002096761 0.002710734 13 1 -0.002654643 0.002001337 -0.002783727 14 6 -0.005454374 -0.017485395 0.002397631 15 1 0.001033497 -0.002096765 -0.002710741 16 1 -0.002654645 -0.002001334 0.002783718 ------------------------------------------------------------------- Cartesian Forces: Max 0.017485395 RMS 0.004075832 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 = 0.000000151 at pt 13 Maximum DWI gradient std dev = 0.003627618 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 3.41110 # 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 -0.674163 -1.427061 -0.154110 2 6 0 0.607650 -0.741911 0.037137 3 6 0 0.607651 0.741911 -0.037138 4 6 0 -0.674162 1.427061 0.154109 5 6 0 -1.826539 0.725289 0.095988 6 6 0 -1.826539 -0.725289 -0.095987 7 1 0 -0.650934 -2.505102 -0.296725 8 1 0 -0.650934 2.505102 0.296723 9 1 0 -2.797815 1.209136 0.187201 10 1 0 -2.797815 -1.209136 -0.187199 11 6 0 1.792207 1.303829 -0.337276 12 1 0 2.652115 0.731028 -0.664711 13 1 0 1.997373 2.359604 -0.296466 14 6 0 1.792206 -1.303829 0.337277 15 1 0 2.652114 -0.731028 0.664712 16 1 0 1.997372 -2.359604 0.296468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465964 0.000000 3 C 2.522135 1.485680 0.000000 4 C 2.870716 2.522135 1.465964 0.000000 5 C 2.454206 2.842783 2.437884 1.350494 0.000000 6 C 1.350494 2.437884 2.842784 2.454206 1.463226 7 H 1.087682 2.191881 3.492065 3.957991 3.460014 8 H 3.957991 3.492065 2.191881 1.087682 2.142447 9 H 3.402341 3.927633 3.444680 2.135061 1.088947 10 H 2.135061 3.444680 3.927633 3.402341 2.183019 11 C 3.684330 2.393410 1.344994 2.517861 3.690223 12 H 3.997772 2.615717 2.138645 3.495576 4.542800 13 H 4.636399 3.414969 2.148373 2.865267 4.176997 14 C 2.517861 1.344994 2.393410 3.684329 4.155822 15 H 3.495575 2.138645 2.615717 3.997772 4.743694 16 H 2.865267 2.148373 3.414969 4.636398 4.917220 6 7 8 9 10 6 C 0.000000 7 H 2.142447 0.000000 8 H 3.460014 5.045228 0.000000 9 H 2.183019 4.317273 2.510104 0.000000 10 H 1.088947 2.510104 4.317273 2.447083 0.000000 11 C 4.155822 4.525322 2.795344 4.620859 5.235057 12 H 4.743696 4.638759 3.870636 5.536793 5.804653 13 H 4.917220 5.538853 2.717825 4.954930 5.978434 14 C 3.690222 2.795344 4.525321 5.235056 4.620859 15 H 4.542800 3.870636 4.638759 5.804652 5.536792 16 H 4.176997 2.717825 5.538853 5.978433 4.954930 11 12 13 14 15 11 C 0.000000 12 H 1.083862 0.000000 13 H 1.076299 1.793474 0.000000 14 C 2.693492 2.425710 3.723501 0.000000 15 H 2.425709 1.976101 3.302205 1.083862 0.000000 16 H 3.723502 3.302205 4.756311 1.076299 1.793474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4083454 2.2920777 1.4063907 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.3657427118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000297 0.000000 0.000000 Rot= 1.000000 0.000065 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.965512923757E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.39D-02 Max=6.81D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.79D-05 Max=3.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.22D-05 Max=8.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.28D-06 Max=1.33D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.62D-07 Max=3.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=7.95D-08 Max=5.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.22D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=2.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001523218 0.001494768 0.000619904 2 6 0.003560410 -0.000283729 0.001799200 3 6 0.003560408 0.000283718 -0.001799127 4 6 0.001523216 -0.001494761 -0.000619902 5 6 0.001220298 -0.000140368 0.000869938 6 6 0.001220298 0.000140378 -0.000869956 7 1 0.000165498 0.000141461 -0.000140740 8 1 0.000165498 -0.000141460 0.000140735 9 1 0.000129303 -0.000011983 0.000309578 10 1 0.000129303 0.000011984 -0.000309584 11 6 -0.005043181 0.016167533 -0.002076552 12 1 0.000899285 0.002050162 0.002421842 13 1 -0.002454844 0.001770524 -0.002475237 14 6 -0.005043158 -0.016167540 0.002076519 15 1 0.000899292 -0.002050166 -0.002421848 16 1 -0.002454846 -0.001770521 0.002475229 ------------------------------------------------------------------- Cartesian Forces: Max 0.016167540 RMS 0.003767615 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 = 0.000000128 at pt 13 Maximum DWI gradient std dev = 0.003825647 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 3.55941 # 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 -0.673168 -1.426071 -0.153632 2 6 0 0.609928 -0.742060 0.038339 3 6 0 0.609928 0.742060 -0.038341 4 6 0 -0.673168 1.426071 0.153631 5 6 0 -1.825757 0.725187 0.096571 6 6 0 -1.825758 -0.725187 -0.096571 7 1 0 -0.649643 -2.503998 -0.297696 8 1 0 -0.649642 2.503998 0.297695 9 1 0 -2.796815 1.209048 0.189699 10 1 0 -2.796815 -1.209048 -0.189697 11 6 0 1.788929 1.314186 -0.338553 12 1 0 2.659240 0.746753 -0.646738 13 1 0 1.978726 2.373528 -0.314933 14 6 0 1.788928 -1.314186 0.338554 15 1 0 2.659239 -0.746753 0.646739 16 1 0 1.978725 -2.373528 0.314935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466650 0.000000 3 C 2.521987 1.486099 0.000000 4 C 2.868645 2.521987 1.466650 0.000000 5 C 2.453360 2.844076 2.439478 1.350169 0.000000 6 C 1.350169 2.439478 2.844076 2.453360 1.463177 7 H 1.087766 2.191772 3.491515 3.955969 3.459238 8 H 3.955969 3.491515 2.191772 1.087766 2.141931 9 H 3.401706 3.928821 3.446155 2.135012 1.088920 10 H 2.135012 3.446154 3.928821 3.401706 2.183156 11 C 3.688512 2.400049 1.344432 2.513302 3.688117 12 H 4.008649 2.624038 2.137720 3.493853 4.546227 13 H 4.636325 3.421300 2.147510 2.854780 4.166588 14 C 2.513301 1.344432 2.400049 3.688512 4.157348 15 H 3.493853 2.137720 2.624038 4.008648 4.752314 16 H 2.854780 2.147510 3.421300 4.636325 4.911599 6 7 8 9 10 6 C 0.000000 7 H 2.141931 0.000000 8 H 3.459238 5.043264 0.000000 9 H 2.183156 4.316783 2.509763 0.000000 10 H 1.088920 2.509763 4.316783 2.447679 0.000000 11 C 4.157349 4.530654 2.786950 4.617266 5.236212 12 H 4.752315 4.651658 3.863750 5.539123 5.813999 13 H 4.911599 5.540656 2.701972 4.941301 5.971292 14 C 3.688117 2.786950 4.530653 5.236211 4.617266 15 H 4.546226 3.863750 4.651657 5.813998 5.539122 16 H 4.166588 2.701972 5.540656 5.971291 4.941300 11 12 13 14 15 11 C 0.000000 12 H 1.083697 0.000000 13 H 1.076469 1.794321 0.000000 14 C 2.714187 2.444527 3.749973 0.000000 15 H 2.444527 1.975765 3.335276 1.083697 0.000000 16 H 3.749973 3.335276 4.788660 1.076469 1.794321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3911204 2.2964387 1.4049652 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.3190473398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000309 0.000000 0.000000 Rot= 1.000000 0.000056 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.951025194490E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.39D-02 Max=6.82D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.82D-05 Max=3.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.22D-05 Max=8.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.27D-06 Max=1.34D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.58D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=7.89D-08 Max=5.96D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001446472 0.001455888 0.000801800 2 6 0.003271554 -0.000179989 0.001794996 3 6 0.003271553 0.000179977 -0.001794926 4 6 0.001446470 -0.001455881 -0.000801795 5 6 0.001108107 -0.000166518 0.000869438 6 6 0.001108107 0.000166528 -0.000869456 7 1 0.000157626 0.000136007 -0.000103392 8 1 0.000157626 -0.000136006 0.000103388 9 1 0.000122789 -0.000011103 0.000315702 10 1 0.000122789 0.000011104 -0.000315709 11 6 -0.004630213 0.014836221 -0.001773533 12 1 0.000769587 0.001981004 0.002126624 13 1 -0.002245935 0.001553334 -0.002163681 14 6 -0.004630190 -0.014836228 0.001773501 15 1 0.000769592 -0.001981007 -0.002126629 16 1 -0.002245936 -0.001553332 0.002163673 ------------------------------------------------------------------- Cartesian Forces: Max 0.014836228 RMS 0.003457287 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 = 0.000000103 at pt 17 Maximum DWI gradient std dev = 0.004040732 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 3.70772 # 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 -0.672132 -1.425014 -0.152980 2 6 0 0.612231 -0.742155 0.039652 3 6 0 0.612231 0.742155 -0.039653 4 6 0 -0.672132 1.425014 0.152979 5 6 0 -1.824978 0.725058 0.097211 6 6 0 -1.824978 -0.725058 -0.097210 7 1 0 -0.648295 -2.502836 -0.298439 8 1 0 -0.648294 2.502836 0.298438 9 1 0 -2.795773 1.208959 0.192488 10 1 0 -2.795773 -1.208959 -0.192487 11 6 0 1.785616 1.324639 -0.339748 12 1 0 2.665996 0.763423 -0.629485 13 1 0 1.959986 2.387056 -0.332601 14 6 0 1.785615 -1.324639 0.339749 15 1 0 2.665995 -0.763423 0.629486 16 1 0 1.959984 -2.387056 0.332603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467308 0.000000 3 C 2.521716 1.486426 0.000000 4 C 2.866404 2.521716 1.467308 0.000000 5 C 2.452439 2.845349 2.441108 1.349852 0.000000 6 C 1.349852 2.441108 2.845349 2.452439 1.463091 7 H 1.087854 2.191627 3.490825 3.953777 3.458384 8 H 3.953777 3.490825 2.191627 1.087854 2.141394 9 H 3.401031 3.929974 3.447650 2.134969 1.088890 10 H 2.134969 3.447649 3.929974 3.401031 2.183298 11 C 3.692695 2.406743 1.343940 2.508661 3.686029 12 H 4.019877 2.632956 2.136891 3.491855 4.549549 13 H 4.635967 3.427386 2.146616 2.844179 4.156070 14 C 2.508660 1.343940 2.406743 3.692694 4.158901 15 H 3.491854 2.136891 2.632956 4.019876 4.761064 16 H 2.844179 2.146616 3.427386 4.635966 4.905772 6 7 8 9 10 6 C 0.000000 7 H 2.141394 0.000000 8 H 3.458384 5.041132 0.000000 9 H 2.183298 4.316259 2.509384 0.000000 10 H 1.088890 2.509384 4.316259 2.448373 0.000000 11 C 4.158902 4.535988 2.778372 4.613651 5.237359 12 H 4.761064 4.665036 3.856309 5.541215 5.823416 13 H 4.905773 5.542142 2.686027 4.927562 5.963908 14 C 3.686029 2.778372 4.535987 5.237358 4.613651 15 H 4.549549 3.856309 4.665035 5.823415 5.541214 16 H 4.156070 2.686027 5.542141 5.963907 4.927562 11 12 13 14 15 11 C 0.000000 12 H 1.083504 0.000000 13 H 1.076655 1.795209 0.000000 14 C 2.735029 2.464647 3.776127 0.000000 15 H 2.464647 1.978956 3.368914 1.083504 0.000000 16 H 3.776127 3.368914 4.820233 1.076655 1.795209 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3739425 2.3008782 1.4035474 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.2727445250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000321 0.000000 0.000000 Rot= 1.000000 0.000047 0.000000 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.937908757025E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.39D-02 Max=6.83D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.47D-04 Max=2.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.86D-05 Max=3.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=8.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.25D-06 Max=1.36D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.56D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.83D-08 Max=6.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.21D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.19D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001355378 0.001396123 0.000955306 2 6 0.002988456 -0.000098408 0.001757283 3 6 0.002988455 0.000098398 -0.001757219 4 6 0.001355376 -0.001396116 -0.000955301 5 6 0.000995510 -0.000183732 0.000855329 6 6 0.000995510 0.000183742 -0.000855347 7 1 0.000147499 0.000128416 -0.000066215 8 1 0.000147499 -0.000128415 0.000066212 9 1 0.000115403 -0.000010324 0.000316146 10 1 0.000115402 0.000010325 -0.000316151 11 6 -0.004217468 0.013498306 -0.001491628 12 1 0.000646328 0.001890190 0.001829637 13 1 -0.002031118 0.001351199 -0.001853547 14 6 -0.004217446 -0.013498313 0.001491598 15 1 0.000646333 -0.001890193 -0.001829641 16 1 -0.002031118 -0.001351197 0.001853539 ------------------------------------------------------------------- Cartesian Forces: Max 0.013498313 RMS 0.003146300 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 = 0.000000078 at pt 25 Maximum DWI gradient std dev = 0.004271630 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 3.85602 # 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 -0.671056 -1.423892 -0.152138 2 6 0 0.614567 -0.742200 0.041072 3 6 0 0.614568 0.742200 -0.041073 4 6 0 -0.671056 1.423892 0.152137 5 6 0 -1.824200 0.724903 0.097906 6 6 0 -1.824200 -0.724903 -0.097905 7 1 0 -0.646900 -2.501622 -0.298908 8 1 0 -0.646900 2.501622 0.298907 9 1 0 -2.794688 1.208867 0.195575 10 1 0 -2.794688 -1.208867 -0.195573 11 6 0 1.782261 1.335201 -0.340859 12 1 0 2.672358 0.781042 -0.613120 13 1 0 1.941184 2.400234 -0.349309 14 6 0 1.782261 -1.335201 0.340860 15 1 0 2.672357 -0.781042 0.613122 16 1 0 1.941182 -2.400234 0.349311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467944 0.000000 3 C 2.521333 1.486672 0.000000 4 C 2.863993 2.521333 1.467944 0.000000 5 C 2.451445 2.846613 2.442785 1.349543 0.000000 6 C 1.349543 2.442785 2.846614 2.451445 1.462970 7 H 1.087947 2.191450 3.490010 3.951416 3.457450 8 H 3.951416 3.490009 2.191450 1.087947 2.140833 9 H 3.400315 3.931101 3.449174 2.134933 1.088856 10 H 2.134933 3.449174 3.931102 3.400315 2.183448 11 C 3.696887 2.413499 1.343514 2.503932 3.683957 12 H 4.031458 2.642486 2.136176 3.489597 4.552772 13 H 4.635365 3.433249 2.145692 2.833458 4.145461 14 C 2.503932 1.343514 2.413499 3.696887 4.160482 15 H 3.489597 2.136176 2.642486 4.031457 4.769941 16 H 2.833458 2.145692 3.433249 4.635365 4.899774 6 7 8 9 10 6 C 0.000000 7 H 2.140833 0.000000 8 H 3.457450 5.038833 0.000000 9 H 2.183448 4.315697 2.508961 0.000000 10 H 1.088856 2.508961 4.315697 2.449171 0.000000 11 C 4.160483 4.541344 2.769596 4.610009 5.238498 12 H 4.769942 4.678898 3.848332 5.543068 5.832896 13 H 4.899775 5.543366 2.669951 4.913729 5.956318 14 C 3.683956 2.769596 4.541343 5.238497 4.610009 15 H 4.552772 3.848332 4.678898 5.832895 5.543068 16 H 4.145460 2.669951 5.543366 5.956317 4.913728 11 12 13 14 15 11 C 0.000000 12 H 1.083277 0.000000 13 H 1.076857 1.796105 0.000000 14 C 2.756046 2.486129 3.801982 0.000000 15 H 2.486128 1.985894 3.403146 1.083277 0.000000 16 H 3.801982 3.403147 4.851037 1.076857 1.796105 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3567744 2.3054017 1.4021299 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.2266296367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000334 0.000000 0.000000 Rot= 1.000000 0.000037 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.926155850481E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.38D-02 Max=6.83D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=3.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=8.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.25D-06 Max=1.37D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.55D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.79D-08 Max=6.49D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.21D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001251869 0.001316266 0.001075906 2 6 0.002710899 -0.000037479 0.001685063 3 6 0.002710897 0.000037469 -0.001685004 4 6 0.001251868 -0.001316260 -0.001075899 5 6 0.000884173 -0.000192403 0.000825588 6 6 0.000884173 0.000192413 -0.000825607 7 1 0.000135333 0.000118830 -0.000030122 8 1 0.000135333 -0.000118829 0.000030120 9 1 0.000107244 -0.000009591 0.000310171 10 1 0.000107244 0.000009592 -0.000310177 11 6 -0.003807169 0.012160690 -0.001233222 12 1 0.000531277 0.001778771 0.001536474 13 1 -0.001813637 0.001165000 -0.001549987 14 6 -0.003807148 -0.012160697 0.001233193 15 1 0.000531281 -0.001778774 -0.001536478 16 1 -0.001813636 -0.001164999 0.001549979 ------------------------------------------------------------------- Cartesian Forces: Max 0.012160697 RMS 0.002836094 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 = 0.000000052 at pt 24 Maximum DWI gradient std dev = 0.004516630 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 4.00433 # 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 -0.669942 -1.422709 -0.151091 2 6 0 0.616947 -0.742203 0.042590 3 6 0 0.616947 0.742203 -0.042591 4 6 0 -0.669941 1.422709 0.151091 5 6 0 -1.823424 0.724724 0.098655 6 6 0 -1.823424 -0.724724 -0.098655 7 1 0 -0.645471 -2.500368 -0.299047 8 1 0 -0.645470 2.500368 0.299046 9 1 0 -2.793560 1.208773 0.198955 10 1 0 -2.793560 -1.208773 -0.198953 11 6 0 1.778860 1.345885 -0.341885 12 1 0 2.678301 0.799606 -0.597830 13 1 0 1.922353 2.413112 -0.364879 14 6 0 1.778859 -1.345885 0.341886 15 1 0 2.678300 -0.799606 0.597832 16 1 0 1.922352 -2.413112 0.364881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468565 0.000000 3 C 2.520852 1.486847 0.000000 4 C 2.861418 2.520852 1.468565 0.000000 5 C 2.450380 2.847881 2.444517 1.349242 0.000000 6 C 1.349242 2.444517 2.847881 2.450380 1.462817 7 H 1.088044 2.191246 3.489088 3.948893 3.456438 8 H 3.948893 3.489087 2.191246 1.088044 2.140243 9 H 3.399556 3.932214 3.450737 2.134904 1.088819 10 H 2.134904 3.450737 3.932214 3.399556 2.183609 11 C 3.701100 2.420325 1.343149 2.499110 3.681896 12 H 4.043388 2.652639 2.135596 3.487100 4.555900 13 H 4.634567 3.438913 2.144736 2.822607 4.134774 14 C 2.499110 1.343149 2.420325 3.701099 4.162094 15 H 3.487100 2.135596 2.652639 4.043388 4.778941 16 H 2.822607 2.144736 3.438913 4.634567 4.893641 6 7 8 9 10 6 C 0.000000 7 H 2.140243 0.000000 8 H 3.456438 5.036376 0.000000 9 H 2.183609 4.315092 2.508490 0.000000 10 H 1.088819 2.508491 4.315092 2.450073 0.000000 11 C 4.162094 4.546743 2.760616 4.606335 5.239630 12 H 4.778942 4.693246 3.839849 5.544686 5.842427 13 H 4.893642 5.544397 2.653700 4.899813 5.948564 14 C 3.681896 2.760616 4.546743 5.239629 4.606335 15 H 4.555900 3.839849 4.693246 5.842426 5.544686 16 H 4.134773 2.653700 5.544396 5.948563 4.899812 11 12 13 14 15 11 C 0.000000 12 H 1.083017 0.000000 13 H 1.077076 1.796977 0.000000 14 C 2.777259 2.509022 3.827553 0.000000 15 H 2.509022 1.996769 3.437997 1.083017 0.000000 16 H 3.827554 3.437998 4.881085 1.077076 1.796977 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3395794 2.3100158 1.4007050 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.1805015299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000346 0.000000 0.000000 Rot= 1.000000 0.000026 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915745520953E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.38D-02 Max=6.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.44D-04 Max=2.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.93D-05 Max=3.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=8.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.39D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.54D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.75D-08 Max=6.70D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=2.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001138144 0.001217625 0.001159124 2 6 0.002438459 0.000004483 0.001578349 3 6 0.002438456 -0.000004492 -0.001578296 4 6 0.001138142 -0.001217619 -0.001159116 5 6 0.000775833 -0.000192963 0.000778192 6 6 0.000775834 0.000192973 -0.000778210 7 1 0.000121435 0.000107466 0.000003773 8 1 0.000121435 -0.000107465 -0.000003775 9 1 0.000098428 -0.000008824 0.000297103 10 1 0.000098428 0.000008825 -0.000297108 11 6 -0.003401550 0.010830390 -0.000999858 12 1 0.000425935 0.001648050 0.001253649 13 1 -0.001596695 0.000994985 -0.001258825 14 6 -0.003401530 -0.010830397 0.000999831 15 1 0.000425939 -0.001648052 -0.001253652 16 1 -0.001596694 -0.000994985 0.001258818 ------------------------------------------------------------------- Cartesian Forces: Max 0.010830397 RMS 0.002528081 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 = 0.000000026 at pt 22 Maximum DWI gradient std dev = 0.004774729 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 4.15263 # 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 -0.668792 -1.421470 -0.149828 2 6 0 0.619377 -0.742167 0.044194 3 6 0 0.619377 0.742167 -0.044195 4 6 0 -0.668792 1.421470 0.149827 5 6 0 -1.822649 0.724523 0.099451 6 6 0 -1.822649 -0.724523 -0.099451 7 1 0 -0.644020 -2.499086 -0.298796 8 1 0 -0.644019 2.499086 0.298794 9 1 0 -2.792387 1.208677 0.202607 10 1 0 -2.792387 -1.208677 -0.202605 11 6 0 1.775404 1.356698 -0.342825 12 1 0 2.683804 0.819092 -0.583809 13 1 0 1.903529 2.425746 -0.379115 14 6 0 1.775403 -1.356698 0.342826 15 1 0 2.683804 -0.819093 0.583810 16 1 0 1.903527 -2.425747 0.379117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469175 0.000000 3 C 2.520290 1.486964 0.000000 4 C 2.858688 2.520290 1.469175 0.000000 5 C 2.449247 2.849162 2.446311 1.348947 0.000000 6 C 1.348947 2.446311 2.849162 2.449247 1.462633 7 H 1.088146 2.191022 3.488082 3.946218 3.455347 8 H 3.946218 3.488082 2.191022 1.088146 2.139622 9 H 3.398756 3.933322 3.452344 2.134882 1.088778 10 H 2.134882 3.452343 3.933322 3.398756 2.183779 11 C 3.705342 2.427224 1.342842 2.494192 3.679842 12 H 4.055658 2.663415 2.135172 3.484391 4.558937 13 H 4.633625 3.444403 2.143748 2.811616 4.124026 14 C 2.494192 1.342842 2.427224 3.705341 4.163735 15 H 3.484391 2.135172 2.663415 4.055657 4.788055 16 H 2.811616 2.143748 3.444403 4.633624 4.887413 6 7 8 9 10 6 C 0.000000 7 H 2.139622 0.000000 8 H 3.455347 5.033770 0.000000 9 H 2.183779 4.314440 2.507966 0.000000 10 H 1.088778 2.507966 4.314440 2.451081 0.000000 11 C 4.163736 4.552210 2.751425 4.602621 5.240756 12 H 4.788055 4.708073 3.830898 5.546071 5.851995 13 H 4.887413 5.545307 2.637222 4.885825 5.940692 14 C 3.679842 2.751425 4.552210 5.240755 4.602621 15 H 4.558937 3.830898 4.708073 5.851994 5.546070 16 H 4.124025 2.637222 5.545307 5.940691 4.885824 11 12 13 14 15 11 C 0.000000 12 H 1.082721 0.000000 13 H 1.077311 1.797795 0.000000 14 C 2.798684 2.533359 3.852856 0.000000 15 H 2.533358 2.011711 3.473476 1.082721 0.000000 16 H 3.852856 3.473476 4.910387 1.077311 1.797795 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3223240 2.3147284 1.3992650 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.1341806572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000358 0.000000 0.000000 Rot= 1.000000 0.000015 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.906644036573E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.38D-02 Max=6.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.43D-04 Max=2.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=4.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=8.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.54D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.73D-08 Max=6.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.28D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001016634 0.001102087 0.001200821 2 6 0.002170486 0.000029347 0.001438566 3 6 0.002170483 -0.000029355 -0.001438517 4 6 0.001016633 -0.001102083 -0.001200811 5 6 0.000672145 -0.000185829 0.000711350 6 6 0.000672146 0.000185839 -0.000711369 7 1 0.000106207 0.000094632 0.000034170 8 1 0.000106207 -0.000094632 -0.000034171 9 1 0.000089050 -0.000007917 0.000276410 10 1 0.000089050 0.000007918 -0.000276414 11 6 -0.003002664 0.009514331 -0.000791924 12 1 0.000331440 0.001499722 0.000988311 13 1 -0.001383309 0.000840692 -0.000986457 14 6 -0.003002645 -0.009514338 0.000791899 15 1 0.000331443 -0.001499724 -0.000988314 16 1 -0.001383307 -0.000840691 0.000986450 ------------------------------------------------------------------- Cartesian Forces: Max 0.009514338 RMS 0.002223589 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 = 0.000000034 at pt 72 Maximum DWI gradient std dev = 0.005048509 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14830 NET REACTION COORDINATE UP TO THIS POINT = 4.30092 # 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 -0.667611 -1.420183 -0.148336 2 6 0 0.621865 -0.742102 0.045864 3 6 0 0.621865 0.742102 -0.045865 4 6 0 -0.667610 1.420184 0.148336 5 6 0 -1.821874 0.724302 0.100280 6 6 0 -1.821874 -0.724302 -0.100280 7 1 0 -0.642566 -2.497794 -0.298090 8 1 0 -0.642565 2.497794 0.298088 9 1 0 -2.791171 1.208583 0.206485 10 1 0 -2.791171 -1.208582 -0.206484 11 6 0 1.771889 1.367642 -0.343677 12 1 0 2.688845 0.839456 -0.571240 13 1 0 1.884749 2.438195 -0.391821 14 6 0 1.771888 -1.367642 0.343678 15 1 0 2.688844 -0.839457 0.571242 16 1 0 1.884748 -2.438196 0.391823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469781 0.000000 3 C 2.519668 1.487037 0.000000 4 C 2.855818 2.519668 1.469781 0.000000 5 C 2.448050 2.850467 2.448170 1.348661 0.000000 6 C 1.348661 2.448170 2.850467 2.448051 1.462421 7 H 1.088254 2.190785 3.487023 3.943408 3.454181 8 H 3.943408 3.487023 2.190785 1.088254 2.138965 9 H 3.397914 3.934436 3.453998 2.134869 1.088735 10 H 2.134869 3.453998 3.934436 3.397914 2.183960 11 C 3.709621 2.434197 1.342589 2.489175 3.677787 12 H 4.068244 2.674799 2.134924 3.481497 4.561884 13 H 4.632592 3.449745 2.142730 2.800474 4.113229 14 C 2.489175 1.342589 2.434197 3.709620 4.165405 15 H 3.481497 2.134924 2.674799 4.068244 4.797262 16 H 2.800474 2.142730 3.449745 4.632592 4.881130 6 7 8 9 10 6 C 0.000000 7 H 2.138965 0.000000 8 H 3.454181 5.031036 0.000000 9 H 2.183960 4.313737 2.507382 0.000000 10 H 1.088735 2.507382 4.313737 2.452189 0.000000 11 C 4.165405 4.557769 2.742024 4.598858 5.241876 12 H 4.797263 4.723361 3.821532 5.547223 5.861577 13 H 4.881131 5.546178 2.620467 4.871770 5.932754 14 C 3.677786 2.742024 4.557769 5.241876 4.598857 15 H 4.561883 3.821532 4.723361 5.861576 5.547222 16 H 4.113228 2.620467 5.546178 5.932753 4.871770 11 12 13 14 15 11 C 0.000000 12 H 1.082392 0.000000 13 H 1.077562 1.798535 0.000000 14 C 2.820325 2.559134 3.877898 0.000000 15 H 2.559134 2.030767 3.509567 1.082392 0.000000 16 H 3.877898 3.509568 4.938956 1.077562 1.798535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3049802 2.3195493 1.3978025 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.0875315678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000371 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.898806420810E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.38D-02 Max=6.85D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=4.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.24D-05 Max=8.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.55D-07 Max=3.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.71D-08 Max=7.04D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.36D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.97D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000889869 0.000972167 0.001197690 2 6 0.001906005 0.000039318 0.001268970 3 6 0.001906002 -0.000039325 -0.001268926 4 6 0.000889867 -0.000972163 -0.001197679 5 6 0.000574440 -0.000171493 0.000623875 6 6 0.000574441 0.000171503 -0.000623893 7 1 0.000090136 0.000080733 0.000059616 8 1 0.000090136 -0.000080732 -0.000059616 9 1 0.000079191 -0.000006751 0.000247838 10 1 0.000079191 0.000006752 -0.000247842 11 6 -0.002611969 0.008219087 -0.000608507 12 1 0.000248493 0.001335991 0.000747744 13 1 -0.001176175 0.000700906 -0.000739469 14 6 -0.002611951 -0.008219093 0.000608484 15 1 0.000248496 -0.001335992 -0.000747747 16 1 -0.001176173 -0.000700906 0.000739463 ------------------------------------------------------------------- Cartesian Forces: Max 0.008219093 RMS 0.001923797 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 = 0.000000051 at pt 71 Maximum DWI gradient std dev = 0.005350070 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14829 NET REACTION COORDINATE UP TO THIS POINT = 4.44922 # 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 -0.666400 -1.418861 -0.146611 2 6 0 0.624417 -0.742016 0.047569 3 6 0 0.624417 0.742016 -0.047570 4 6 0 -0.666400 1.418861 0.146610 5 6 0 -1.821096 0.724066 0.101117 6 6 0 -1.821096 -0.724066 -0.101116 7 1 0 -0.641128 -2.496511 -0.296864 8 1 0 -0.641128 2.496511 0.296863 9 1 0 -2.789912 1.208496 0.210506 10 1 0 -2.789912 -1.208495 -0.210504 11 6 0 1.768309 1.378714 -0.344435 12 1 0 2.693402 0.860623 -0.560279 13 1 0 1.866055 2.450513 -0.402818 14 6 0 1.768308 -1.378715 0.344436 15 1 0 2.693402 -0.860624 0.560281 16 1 0 1.866054 -2.450514 0.402820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470386 0.000000 3 C 2.519010 1.487079 0.000000 4 C 2.852832 2.519010 1.470386 0.000000 5 C 2.446799 2.851806 2.450095 1.348382 0.000000 6 C 1.348382 2.450095 2.851806 2.446799 1.462184 7 H 1.088368 2.190546 3.485945 3.940489 3.452945 8 H 3.940489 3.485945 2.190546 1.088368 2.138271 9 H 3.397034 3.935567 3.455698 2.134863 1.088689 10 H 2.134863 3.455698 3.935567 3.397034 2.184149 11 C 3.713943 2.441240 1.342387 2.484058 3.675719 12 H 4.081108 2.686751 2.134862 3.478447 4.564733 13 H 4.631526 3.454962 2.141688 2.789177 4.102396 14 C 2.484058 1.342387 2.441240 3.713943 4.167099 15 H 3.478447 2.134862 2.686751 4.081108 4.806533 16 H 2.789177 2.141688 3.454962 4.631526 4.874839 6 7 8 9 10 6 C 0.000000 7 H 2.138271 0.000000 8 H 3.452945 5.028199 0.000000 9 H 2.184149 4.312977 2.506734 0.000000 10 H 1.088689 2.506734 4.312977 2.453385 0.000000 11 C 4.167099 4.563444 2.732420 4.595031 5.242993 12 H 4.806534 4.739075 3.811812 5.548140 5.871144 13 H 4.874840 5.547094 2.603390 4.857654 5.924809 14 C 3.675718 2.732420 4.563444 5.242992 4.595031 15 H 4.564732 3.811812 4.739075 5.871143 5.548140 16 H 4.102396 2.603390 5.547093 5.924808 4.857654 11 12 13 14 15 11 C 0.000000 12 H 1.082037 0.000000 13 H 1.077829 1.799180 0.000000 14 C 2.842175 2.586299 3.902682 0.000000 15 H 2.586299 2.053861 3.546222 1.082037 0.000000 16 H 3.902683 3.546222 4.966802 1.077829 1.799180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2875285 2.3244909 1.3963112 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.0404870784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000383 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.892179322031E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.38D-02 Max=6.85D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=2.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.04D-05 Max=4.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.24D-05 Max=8.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.43D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.56D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.70D-08 Max=7.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.41D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=1.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000760260 0.000831004 0.001147953 2 6 0.001643784 0.000037034 0.001075058 3 6 0.001643781 -0.000037040 -0.001075018 4 6 0.000760258 -0.000831001 -0.001147941 5 6 0.000483390 -0.000150580 0.000515734 6 6 0.000483392 0.000150589 -0.000515752 7 1 0.000073778 0.000066262 0.000078624 8 1 0.000073778 -0.000066262 -0.000078623 9 1 0.000068890 -0.000005206 0.000211593 10 1 0.000068890 0.000005208 -0.000211597 11 6 -0.002229949 0.006950380 -0.000447333 12 1 0.000177333 0.001159639 0.000538627 13 1 -0.000977494 0.000573717 -0.000524002 14 6 -0.002229932 -0.006950386 0.000447311 15 1 0.000177335 -0.001159640 -0.000538630 16 1 -0.000977492 -0.000573717 0.000523996 ------------------------------------------------------------------- Cartesian Forces: Max 0.006950386 RMS 0.001629666 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.005712737 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14829 NET REACTION COORDINATE UP TO THIS POINT = 4.59751 # 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 -0.665165 -1.417519 -0.144651 2 6 0 0.627035 -0.741919 0.049273 3 6 0 0.627036 0.741919 -0.049273 4 6 0 -0.665165 1.417519 0.144650 5 6 0 -1.820309 0.723822 0.101920 6 6 0 -1.820309 -0.723822 -0.101919 7 1 0 -0.639729 -2.495263 -0.295058 8 1 0 -0.639729 2.495264 0.295057 9 1 0 -2.788613 1.208429 0.214532 10 1 0 -2.788613 -1.208429 -0.214531 11 6 0 1.764660 1.389905 -0.345089 12 1 0 2.697463 0.882489 -0.551016 13 1 0 1.847489 2.462747 -0.411968 14 6 0 1.764660 -1.389906 0.345089 15 1 0 2.697462 -0.882490 0.551017 16 1 0 1.847488 -2.462748 0.411969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470994 0.000000 3 C 2.518343 1.487107 0.000000 4 C 2.849760 2.518343 1.470994 0.000000 5 C 2.445505 2.853185 2.452077 1.348110 0.000000 6 C 1.348110 2.452077 2.853185 2.445505 1.461924 7 H 1.088486 2.190313 3.484890 3.937494 3.451647 8 H 3.937494 3.484889 2.190313 1.088486 2.137540 9 H 3.396122 3.936727 3.457438 2.134861 1.088640 10 H 2.134861 3.457438 3.936728 3.396122 2.184341 11 C 3.718314 2.448344 1.342230 2.478842 3.673621 12 H 4.094195 2.699207 2.134988 3.475266 4.567468 13 H 4.630481 3.460078 2.140632 2.777725 4.091539 14 C 2.478842 1.342230 2.448344 3.718313 4.168810 15 H 3.475266 2.134988 2.699207 4.094195 4.815826 16 H 2.777725 2.140632 3.460078 4.630481 4.868582 6 7 8 9 10 6 C 0.000000 7 H 2.137540 0.000000 8 H 3.451647 5.025296 0.000000 9 H 2.184341 4.312160 2.506018 0.000000 10 H 1.088640 2.506019 4.312160 2.454649 0.000000 11 C 4.168810 4.569259 2.722626 4.591122 5.244110 12 H 4.815827 4.755163 3.801806 5.548813 5.880662 13 H 4.868583 5.548134 2.585961 4.843476 5.916922 14 C 3.673620 2.722626 4.569259 5.244109 4.591122 15 H 4.567467 3.801806 4.755163 5.880662 5.548812 16 H 4.091538 2.585961 5.548134 5.916921 4.843475 11 12 13 14 15 11 C 0.000000 12 H 1.081664 0.000000 13 H 1.078111 1.799723 0.000000 14 C 2.864209 2.614748 3.927204 0.000000 15 H 2.614747 2.080776 3.583351 1.081664 0.000000 16 H 3.927204 3.583351 4.993933 1.078111 1.799723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2699597 2.3295691 1.3947858 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9930672349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000395 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.886705054232E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.38D-02 Max=6.85D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.08D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.24D-05 Max=8.72D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.25D-06 Max=1.44D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.58D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=7.69D-08 Max=7.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.44D-08 Max=1.14D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000629826 0.000682341 0.001052231 2 6 0.001382451 0.000025602 0.000864765 3 6 0.001382448 -0.000025608 -0.000864731 4 6 0.000629825 -0.000682338 -0.001052219 5 6 0.000398641 -0.000123960 0.000388823 6 6 0.000398643 0.000123968 -0.000388840 7 1 0.000057709 0.000051781 0.000089861 8 1 0.000057709 -0.000051781 -0.000089860 9 1 0.000058133 -0.000003197 0.000168559 10 1 0.000058133 0.000003198 -0.000168562 11 6 -0.001855719 0.005712530 -0.000304936 12 1 0.000117770 0.000974002 0.000366104 13 1 -0.000788821 0.000456722 -0.000344850 14 6 -0.001855704 -0.005712536 0.000304917 15 1 0.000117772 -0.000974002 -0.000366106 16 1 -0.000788819 -0.000456723 0.000344845 ------------------------------------------------------------------- Cartesian Forces: Max 0.005712536 RMS 0.001341896 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 = 0.000000072 at pt 69 Maximum DWI gradient std dev = 0.006211990 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14829 NET REACTION COORDINATE UP TO THIS POINT = 4.74580 # 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 -0.663909 -1.416175 -0.142461 2 6 0 0.629720 -0.741823 0.050923 3 6 0 0.629720 0.741823 -0.050924 4 6 0 -0.663908 1.416175 0.142460 5 6 0 -1.819508 0.723580 0.102624 6 6 0 -1.819508 -0.723580 -0.102623 7 1 0 -0.638392 -2.494079 -0.292616 8 1 0 -0.638391 2.494079 0.292614 9 1 0 -2.787280 1.208406 0.218355 10 1 0 -2.787280 -1.208405 -0.218354 11 6 0 1.760941 1.401200 -0.345610 12 1 0 2.701021 0.904929 -0.543441 13 1 0 1.829091 2.474931 -0.419195 14 6 0 1.760940 -1.401200 0.345611 15 1 0 2.701020 -0.904929 0.543442 16 1 0 1.829090 -2.474931 0.419196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471605 0.000000 3 C 2.517699 1.487137 0.000000 4 C 2.846645 2.517699 1.471605 0.000000 5 C 2.444183 2.854610 2.454104 1.347845 0.000000 6 C 1.347845 2.454104 2.854610 2.444183 1.461643 7 H 1.088611 2.190097 3.483903 3.934466 3.450301 8 H 3.934466 3.483903 2.190097 1.088611 2.136773 9 H 3.395190 3.937932 3.459205 2.134862 1.088591 10 H 2.134862 3.459205 3.937933 3.395191 2.184532 11 C 3.722736 2.455493 1.342117 2.473526 3.671471 12 H 4.107440 2.712075 2.135290 3.471971 4.570063 13 H 4.629507 3.465113 2.139574 2.766128 4.080661 14 C 2.473526 1.342117 2.455493 3.722736 4.170533 15 H 3.471971 2.135290 2.712075 4.107439 4.825095 16 H 2.766128 2.139574 3.465113 4.629506 4.862403 6 7 8 9 10 6 C 0.000000 7 H 2.136773 0.000000 8 H 3.450301 5.022371 0.000000 9 H 2.184532 4.311288 2.505233 0.000000 10 H 1.088591 2.505233 4.311288 2.455950 0.000000 11 C 4.170533 4.575238 2.712657 4.587105 5.245240 12 H 4.825096 4.771566 3.791577 5.549223 5.890103 13 H 4.862403 5.549373 2.568172 4.829227 5.909161 14 C 3.671470 2.712657 4.575237 5.245240 4.587105 15 H 4.570062 3.791577 4.771566 5.890102 5.549223 16 H 4.080661 2.568172 5.549373 5.909160 4.829226 11 12 13 14 15 11 C 0.000000 12 H 1.081283 0.000000 13 H 1.078405 1.800169 0.000000 14 C 2.886388 2.644314 3.951451 0.000000 15 H 2.644314 2.111137 3.620827 1.081283 0.000000 16 H 3.951451 3.620827 5.020362 1.078405 1.800169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2522769 2.3348042 1.3932209 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9453846638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000407 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.882326042752E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.38D-02 Max=6.86D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.53D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.12D-05 Max=4.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.25D-05 Max=8.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.25D-06 Max=1.46D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.59D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=7.69D-08 Max=7.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.46D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=1.81D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000499917 0.000530455 0.000914484 2 6 0.001120772 0.000008555 0.000648353 3 6 0.001120770 -0.000008560 -0.000648322 4 6 0.000499916 -0.000530452 -0.000914471 5 6 0.000318510 -0.000092908 0.000247918 6 6 0.000318512 0.000092915 -0.000247933 7 1 0.000042464 0.000037880 0.000092432 8 1 0.000042464 -0.000037880 -0.000092431 9 1 0.000046853 -0.000000718 0.000120549 10 1 0.000046853 0.000000719 -0.000120553 11 6 -0.001486856 0.004508074 -0.000177145 12 1 0.000069283 0.000782769 0.000232874 13 1 -0.000610950 0.000347404 -0.000204463 14 6 -0.001486843 -0.004508079 0.000177127 15 1 0.000069284 -0.000782770 -0.000232876 16 1 -0.000610948 -0.000347405 0.000204459 ------------------------------------------------------------------- Cartesian Forces: Max 0.004508079 RMS 0.001060985 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.007006472 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14829 NET REACTION COORDINATE UP TO THIS POINT = 4.89409 # 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 -0.662636 -1.414854 -0.140039 2 6 0 0.632466 -0.741740 0.052461 3 6 0 0.632466 0.741739 -0.052462 4 6 0 -0.662636 1.414854 0.140039 5 6 0 -1.818688 0.723358 0.103124 6 6 0 -1.818688 -0.723358 -0.103124 7 1 0 -0.637138 -2.492989 -0.289474 8 1 0 -0.637138 2.492989 0.289473 9 1 0 -2.785925 1.208464 0.221655 10 1 0 -2.785926 -1.208464 -0.221654 11 6 0 1.757153 1.412581 -0.345943 12 1 0 2.704092 0.927805 -0.537400 13 1 0 1.810895 2.487082 -0.424490 14 6 0 1.757152 -1.412581 0.345943 15 1 0 2.704092 -0.927806 0.537401 16 1 0 1.810894 -2.487082 0.424491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472219 0.000000 3 C 2.517112 1.487185 0.000000 4 C 2.843535 2.517112 1.472219 0.000000 5 C 2.442854 2.856087 2.456156 1.347586 0.000000 6 C 1.347586 2.456156 2.856087 2.442854 1.461343 7 H 1.088740 2.189906 3.483035 3.931459 3.448924 8 H 3.931459 3.483035 2.189906 1.088740 2.135973 9 H 3.394257 3.939203 3.460978 2.134858 1.088543 10 H 2.134858 3.460978 3.939203 3.394257 2.184711 11 C 3.727219 2.462670 1.342043 2.468108 3.669241 12 H 4.120778 2.725244 2.135749 3.468573 4.572484 13 H 4.628647 3.470082 2.138532 2.754400 4.069763 14 C 2.468108 1.342043 2.462670 3.727219 4.172269 15 H 3.468573 2.135749 2.725244 4.120777 4.834302 16 H 2.754400 2.138532 3.470081 4.628647 4.856343 6 7 8 9 10 6 C 0.000000 7 H 2.135973 0.000000 8 H 3.448924 5.019477 0.000000 9 H 2.184711 4.310370 2.504374 0.000000 10 H 1.088543 2.504374 4.310370 2.457247 0.000000 11 C 4.172270 4.581407 2.702529 4.582946 5.246416 12 H 4.834302 4.788227 3.781182 5.549345 5.899461 13 H 4.856344 5.550874 2.550028 4.814886 5.901607 14 C 3.669241 2.702529 4.581407 5.246416 4.582945 15 H 4.572484 3.781182 4.788227 5.899460 5.549344 16 H 4.069763 2.550028 5.550874 5.901606 4.814885 11 12 13 14 15 11 C 0.000000 12 H 1.080906 0.000000 13 H 1.078708 1.800526 0.000000 14 C 2.908651 2.674771 3.975403 0.000000 15 H 2.674771 2.144409 3.658482 1.080906 0.000000 16 H 3.975403 3.658482 5.046095 1.078708 1.800526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2345022 2.3402202 1.3916080 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.8976313726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000419 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.878988301430E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.38D-02 Max=6.87D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.52D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.16D-05 Max=4.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.25D-05 Max=8.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.26D-06 Max=1.47D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.61D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=7.68D-08 Max=7.51D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.47D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.76D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370990 0.000380120 0.000742996 2 6 0.000857994 -0.000010366 0.000437989 3 6 0.000857991 0.000010363 -0.000437965 4 6 0.000370989 -0.000380118 -0.000742983 5 6 0.000239962 -0.000059304 0.000101953 6 6 0.000239964 0.000059311 -0.000101969 7 1 0.000028451 0.000025130 0.000086222 8 1 0.000028451 -0.000025129 -0.000086220 9 1 0.000034959 0.000002085 0.000070592 10 1 0.000034959 -0.000002084 -0.000070595 11 6 -0.001119599 0.003338007 -0.000059655 12 1 0.000031121 0.000589638 0.000138515 13 1 -0.000443884 0.000243635 -0.000102148 14 6 -0.001119588 -0.003338012 0.000059640 15 1 0.000031123 -0.000589638 -0.000138517 16 1 -0.000443882 -0.000243636 0.000102144 ------------------------------------------------------------------- Cartesian Forces: Max 0.003338012 RMS 0.000787476 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 = 0.000000072 at pt 69 Maximum DWI gradient std dev = 0.008439520 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14829 NET REACTION COORDINATE UP TO THIS POINT = 5.04237 # 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 -0.661359 -1.413587 -0.137348 2 6 0 0.635263 -0.741681 0.053806 3 6 0 0.635264 0.741681 -0.053806 4 6 0 -0.661358 1.413587 0.137347 5 6 0 -1.817852 0.723181 0.103239 6 6 0 -1.817853 -0.723181 -0.103238 7 1 0 -0.636002 -2.492037 -0.285501 8 1 0 -0.636002 2.492037 0.285499 9 1 0 -2.784578 1.208676 0.223909 10 1 0 -2.784578 -1.208675 -0.223908 11 6 0 1.753319 1.424023 -0.345944 12 1 0 2.706727 0.950977 -0.532519 13 1 0 1.792958 2.499194 -0.427847 14 6 0 1.753318 -1.424023 0.345944 15 1 0 2.706727 -0.950978 0.532520 16 1 0 1.792957 -2.499195 0.427848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472829 0.000000 3 C 2.516622 1.487261 0.000000 4 C 2.840487 2.516622 1.472829 0.000000 5 C 2.441544 2.857629 2.458207 1.347331 0.000000 6 C 1.347331 2.458207 2.857629 2.441544 1.461026 7 H 1.088875 2.189747 3.482346 3.928529 3.447538 8 H 3.928529 3.482346 2.189747 1.088875 2.135145 9 H 3.393350 3.940577 3.462734 2.134840 1.088496 10 H 2.134840 3.462734 3.940577 3.393350 2.184869 11 C 3.731783 2.469843 1.342006 2.462589 3.666907 12 H 4.134166 2.738582 2.136336 3.465073 4.574702 13 H 4.627949 3.474985 2.137525 2.742564 4.058845 14 C 2.462589 1.342006 2.469843 3.731783 4.174045 15 H 3.465073 2.136336 2.738582 4.134166 4.843440 16 H 2.742564 2.137525 3.474985 4.627949 4.850466 6 7 8 9 10 6 C 0.000000 7 H 2.135145 0.000000 8 H 3.447538 5.016676 0.000000 9 H 2.184869 4.309426 2.503436 0.000000 10 H 1.088496 2.503436 4.309426 2.458480 0.000000 11 C 4.174045 4.587814 2.692253 4.578604 5.247714 12 H 4.843440 4.805123 3.770657 5.549146 5.908788 13 H 4.850467 5.552702 2.531553 4.800423 5.894381 14 C 3.666907 2.692253 4.587814 5.247714 4.578603 15 H 4.574702 3.770657 4.805123 5.908788 5.549146 16 H 4.058845 2.531553 5.552702 5.894380 4.800422 11 12 13 14 15 11 C 0.000000 12 H 1.080542 0.000000 13 H 1.079015 1.800807 0.000000 14 C 2.930883 2.705793 3.998995 0.000000 15 H 2.705793 2.179849 3.696074 1.080542 0.000000 16 H 3.998995 3.696075 5.071105 1.079015 1.800807 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2167054 2.3458376 1.3899260 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.8500584664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000429 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.876642048960E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.38D-02 Max=6.88D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.20D-05 Max=4.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.25D-05 Max=8.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.27D-06 Max=1.49D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.63D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=7.68D-08 Max=7.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.48D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242663 0.000236548 0.000551477 2 6 0.000594237 -0.000027508 0.000247331 3 6 0.000594236 0.000027506 -0.000247312 4 6 0.000242662 -0.000236546 -0.000551465 5 6 0.000159029 -0.000026074 -0.000034010 6 6 0.000159030 0.000026079 0.000033997 7 1 0.000015907 0.000014039 0.000072295 8 1 0.000015907 -0.000014039 -0.000072293 9 1 0.000022444 0.000004784 0.000023392 10 1 0.000022445 -0.000004784 -0.000023394 11 6 -0.000749681 0.002203392 0.000051186 12 1 0.000002398 0.000398022 0.000079430 13 1 -0.000287002 0.000144255 -0.000033811 14 6 -0.000749672 -0.002203396 -0.000051198 15 1 0.000002399 -0.000398022 -0.000079432 16 1 -0.000287001 -0.000144255 0.000033809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002203396 RMS 0.000522674 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 = 0.000000067 at pt 69 Maximum DWI gradient std dev = 0.011392216 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14827 NET REACTION COORDINATE UP TO THIS POINT = 5.19064 # 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 -0.660125 -1.412431 -0.134168 2 6 0 0.638078 -0.741661 0.054829 3 6 0 0.638078 0.741661 -0.054829 4 6 0 -0.660124 1.412431 0.134168 5 6 0 -1.817045 0.723108 0.102562 6 6 0 -1.817045 -0.723108 -0.102562 7 1 0 -0.635064 -2.491320 -0.280201 8 1 0 -0.635064 2.491320 0.280200 9 1 0 -2.783323 1.209199 0.224054 10 1 0 -2.783323 -1.209199 -0.224053 11 6 0 1.749546 1.435440 -0.345163 12 1 0 2.709076 0.974192 -0.527882 13 1 0 1.775518 2.511186 -0.428970 14 6 0 1.749545 -1.435440 0.345164 15 1 0 2.709075 -0.974193 0.527883 16 1 0 1.775517 -2.511186 0.428971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473425 0.000000 3 C 2.516295 1.487371 0.000000 4 C 2.837579 2.516295 1.473425 0.000000 5 C 2.440294 2.859276 2.460233 1.347082 0.000000 6 C 1.347082 2.460233 2.859276 2.440294 1.460691 7 H 1.089015 2.189621 3.481932 3.925761 3.446177 8 H 3.925761 3.481932 2.189621 1.089015 2.134293 9 H 3.392527 3.942141 3.464441 2.134796 1.088456 10 H 2.134796 3.464441 3.942141 3.392527 2.184990 11 C 3.736496 2.476918 1.342007 2.456990 3.664484 12 H 4.147589 2.751861 2.137026 3.461484 4.576710 13 H 4.627530 3.479777 2.136578 2.730703 4.047994 14 C 2.456990 1.342007 2.476918 3.736496 4.175973 15 H 3.461484 2.137026 2.751861 4.147589 4.852576 16 H 2.730702 2.136578 3.479777 4.627530 4.844967 6 7 8 9 10 6 C 0.000000 7 H 2.134293 0.000000 8 H 3.446177 5.014055 0.000000 9 H 2.184990 4.308495 2.502399 0.000000 10 H 1.088456 2.502400 4.308495 2.459563 0.000000 11 C 4.175974 4.594565 2.681851 4.574067 5.249351 12 H 4.852576 4.822281 3.760046 5.548610 5.918273 13 H 4.844967 5.555007 2.512811 4.785879 5.887808 14 C 3.664484 2.681852 4.594565 5.249350 4.574067 15 H 4.576709 3.760046 4.822281 5.918272 5.548610 16 H 4.047994 2.512811 5.555007 5.887807 4.785879 11 12 13 14 15 11 C 0.000000 12 H 1.080200 0.000000 13 H 1.079318 1.801017 0.000000 14 C 2.952711 2.736647 4.021917 0.000000 15 H 2.736647 2.216043 3.732956 1.080200 0.000000 16 H 4.021917 3.732956 5.095123 1.079318 1.801017 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1991896 2.3516261 1.3881070 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.8030872621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000432 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.875235013661E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.37D-02 Max=6.90D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.50D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.24D-05 Max=4.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.26D-05 Max=8.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.28D-06 Max=1.50D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.65D-07 Max=3.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=7.68D-08 Max=7.66D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.48D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114734 0.000105727 0.000361678 2 6 0.000331511 -0.000039333 0.000092671 3 6 0.000331509 0.000039331 -0.000092657 4 6 0.000114734 -0.000105726 -0.000361666 5 6 0.000072457 0.000001774 -0.000134268 6 6 0.000072458 -0.000001770 0.000134257 7 1 0.000004956 0.000005235 0.000053441 8 1 0.000004956 -0.000005235 -0.000053440 9 1 0.000009737 0.000006325 -0.000013519 10 1 0.000009738 -0.000006325 0.000013517 11 6 -0.000375577 0.001113483 0.000157202 12 1 -0.000017654 0.000211843 0.000049560 13 1 -0.000140169 0.000050453 0.000007235 14 6 -0.000375570 -0.001113485 -0.000157212 15 1 -0.000017653 -0.000211843 -0.000049561 16 1 -0.000140168 -0.000050454 -0.000007236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113485 RMS 0.000272121 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 = 0.000000058 at pt 46 Maximum DWI gradient std dev = 0.019110689 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14806 NET REACTION COORDINATE UP TO THIS POINT = 5.33870 # 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 -0.659331 -1.411702 -0.129146 2 6 0 0.640499 -0.741698 0.055145 3 6 0 0.640499 0.741697 -0.055145 4 6 0 -0.659330 1.411702 0.129146 5 6 0 -1.816636 0.723341 0.099678 6 6 0 -1.816636 -0.723341 -0.099678 7 1 0 -0.634840 -2.491343 -0.270754 8 1 0 -0.634839 2.491343 0.270754 9 1 0 -2.782647 1.210525 0.218732 10 1 0 -2.782648 -1.210525 -0.218732 11 6 0 1.746808 1.445516 -0.341228 12 1 0 2.711779 0.994690 -0.519563 13 1 0 1.761366 2.521696 -0.425261 14 6 0 1.746807 -1.445516 0.341228 15 1 0 2.711778 -0.994690 0.519564 16 1 0 1.761365 -2.521696 0.425262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473915 0.000000 3 C 2.516379 1.487489 0.000000 4 C 2.835194 2.516379 1.473915 0.000000 5 C 2.439288 2.861090 2.462076 1.346872 0.000000 6 C 1.346872 2.462076 2.861090 2.439288 1.460354 7 H 1.089164 2.189511 3.482173 3.923554 3.445004 8 H 3.923554 3.482173 2.189511 1.089164 2.133481 9 H 3.391986 3.944093 3.465940 2.134707 1.088439 10 H 2.134707 3.465940 3.944093 3.391986 2.185040 11 C 3.741413 2.482928 1.342059 2.451917 3.662521 12 H 4.160231 2.763246 2.137730 3.458193 4.578605 13 H 4.628075 3.483801 2.135819 2.720152 4.038779 14 C 2.451917 1.342059 2.482928 3.741413 4.178566 15 H 3.458193 2.137730 2.763246 4.160231 4.861530 16 H 2.720152 2.135819 3.483801 4.628075 4.841318 6 7 8 9 10 6 C 0.000000 7 H 2.133481 0.000000 8 H 3.445004 5.012024 0.000000 9 H 2.185040 4.307726 2.501256 0.000000 10 H 1.088439 2.501256 4.307726 2.460255 0.000000 11 C 4.178566 4.601746 2.672175 4.569982 5.252192 12 H 4.861530 4.838821 3.750256 5.548007 5.928085 13 H 4.841319 5.558438 2.495427 4.773044 5.883892 14 C 3.662521 2.672175 4.601746 5.252192 4.569982 15 H 4.578605 3.750256 4.838821 5.928085 5.548007 16 H 4.038779 2.495427 5.558438 5.883892 4.773044 11 12 13 14 15 11 C 0.000000 12 H 1.079915 0.000000 13 H 1.079554 1.801090 0.000000 14 C 2.970490 2.761655 4.040605 0.000000 15 H 2.761655 2.244420 3.763104 1.079915 0.000000 16 H 4.040605 3.763104 5.114606 1.079554 1.801090 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1850284 2.3567388 1.3859109 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7613640104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000353 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874650627561E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.37D-02 Max=6.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.37D-04 Max=2.50D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.28D-05 Max=4.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.26D-05 Max=8.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.29D-06 Max=1.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.67D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=7.67D-08 Max=7.71D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.48D-08 Max=1.25D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=1.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004694 0.000006027 0.000220608 2 6 0.000094332 -0.000037510 0.000003841 3 6 0.000094331 0.000037509 -0.000003833 4 6 0.000004694 -0.000006026 -0.000220602 5 6 -0.000008010 0.000010792 -0.000152249 6 6 -0.000008010 -0.000010791 0.000152244 7 1 -0.000002606 0.000002676 0.000036706 8 1 -0.000002605 -0.000002676 -0.000036705 9 1 0.000001084 0.000003043 -0.000026522 10 1 0.000001084 -0.000003043 0.000026520 11 6 -0.000044455 0.000205864 0.000242109 12 1 -0.000024429 0.000053448 0.000041410 13 1 -0.000020612 -0.000014817 0.000025075 14 6 -0.000044453 -0.000205864 -0.000242115 15 1 -0.000024429 -0.000053448 -0.000041411 16 1 -0.000020611 0.000014816 -0.000025076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242115 RMS 0.000089883 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.050055689 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14198 NET REACTION COORDINATE UP TO THIS POINT = 5.48068 # 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 -0.659918 -1.412063 -0.121756 2 6 0 0.640944 -0.741752 0.054584 3 6 0 0.640944 0.741752 -0.054584 4 6 0 -0.659917 1.412063 0.121756 5 6 0 -1.817366 0.723941 0.094521 6 6 0 -1.817366 -0.723941 -0.094521 7 1 0 -0.636128 -2.492739 -0.256161 8 1 0 -0.636127 2.492739 0.256160 9 1 0 -2.783433 1.212389 0.208046 10 1 0 -2.783433 -1.212389 -0.208046 11 6 0 1.747692 1.448483 -0.332124 12 1 0 2.715147 1.000671 -0.503870 13 1 0 1.759928 2.524790 -0.414899 14 6 0 1.747691 -1.448483 0.332125 15 1 0 2.715147 -1.000672 0.503871 16 1 0 1.759927 -2.524791 0.414899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473992 0.000000 3 C 2.517076 1.487516 0.000000 4 C 2.834605 2.517076 1.473992 0.000000 5 C 2.439052 2.862366 2.462892 1.346826 0.000000 6 C 1.346826 2.462892 2.862366 2.439052 1.460171 7 H 1.089262 2.189390 3.483314 3.923119 3.444609 8 H 3.923119 3.483314 2.189390 1.089262 2.133096 9 H 3.392025 3.945704 3.466530 2.134627 1.088465 10 H 2.134627 3.466530 3.945704 3.392025 2.184996 11 C 3.744804 2.484264 1.342158 2.450289 3.662871 12 H 4.166336 2.765905 2.138040 3.457125 4.580210 13 H 4.630378 3.484658 2.135691 2.716949 4.037276 14 C 2.450289 1.342158 2.484264 3.744804 4.181569 15 H 3.457125 2.138040 2.765905 4.166336 4.866778 16 H 2.716949 2.135691 3.484658 4.630378 4.842925 6 7 8 9 10 6 C 0.000000 7 H 2.133096 0.000000 8 H 3.444609 5.011733 0.000000 9 H 2.184996 4.307480 2.500506 0.000000 10 H 1.088465 2.500506 4.307480 2.460220 0.000000 11 C 4.181569 4.606690 2.668172 4.569312 5.256113 12 H 4.866778 4.847300 3.746325 5.548516 5.934604 13 H 4.842926 5.562543 2.488459 4.769967 5.886546 14 C 3.662871 2.668172 4.606690 5.256113 4.569312 15 H 4.580210 3.746325 4.847300 5.934604 5.548516 16 H 4.037276 2.488459 5.562543 5.886546 4.769967 11 12 13 14 15 11 C 0.000000 12 H 1.079815 0.000000 13 H 1.079555 1.800916 0.000000 14 C 2.972144 2.762828 4.042907 0.000000 15 H 2.762828 2.240740 3.766360 1.079815 0.000000 16 H 4.042907 3.766360 5.117308 1.079555 1.800916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1842203 2.3576988 1.3838417 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7466837407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= -0.000005 0.000000 0.000000 Rot= 1.000000 0.000021 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874405170808E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.37D-02 Max=6.94D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.37D-04 Max=2.50D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.30D-05 Max=4.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.26D-05 Max=8.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.29D-06 Max=1.53D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.67D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=7.66D-08 Max=7.70D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.48D-08 Max=1.25D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=1.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010891 -0.000012019 0.000182971 2 6 0.000021957 -0.000024842 -0.000008506 3 6 0.000021955 0.000024840 0.000008510 4 6 -0.000010891 0.000012019 -0.000182968 5 6 -0.000023360 -0.000002534 -0.000127350 6 6 -0.000023359 0.000002534 0.000127347 7 1 -0.000001163 0.000011050 0.000032232 8 1 -0.000001163 -0.000011049 -0.000032231 9 1 0.000004506 -0.000003950 -0.000023043 10 1 0.000004506 0.000003950 0.000023043 11 6 0.000016457 0.000007928 0.000240207 12 1 -0.000009140 0.000008135 0.000037511 13 1 0.000001635 -0.000000738 0.000022512 14 6 0.000016456 -0.000007928 -0.000240210 15 1 -0.000009141 -0.000008135 -0.000037511 16 1 0.000001636 0.000000738 -0.000022513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240210 RMS 0.000068773 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 = 0.000000006 at pt 93 Maximum DWI gradient std dev = 0.038656247 at pt 97 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14448 NET REACTION COORDINATE UP TO THIS POINT = 5.62516 # 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 -0.660774 -1.412616 -0.114207 2 6 0 0.640861 -0.741793 0.053947 3 6 0 0.640861 0.741793 -0.053947 4 6 0 -0.660774 1.412616 0.114206 5 6 0 -1.818288 0.724526 0.089328 6 6 0 -1.818288 -0.724525 -0.089328 7 1 0 -0.637610 -2.494260 -0.241223 8 1 0 -0.637610 2.494260 0.241222 9 1 0 -2.784456 1.214065 0.197335 10 1 0 -2.784457 -1.214064 -0.197335 11 6 0 1.749351 1.449525 -0.322376 12 1 0 2.718461 1.002674 -0.487099 13 1 0 1.761543 2.525932 -0.403850 14 6 0 1.749350 -1.449525 0.322376 15 1 0 2.718460 -1.002675 0.487099 16 1 0 1.761542 -2.525933 0.403850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473952 0.000000 3 C 2.517809 1.487503 0.000000 4 C 2.834450 2.517809 1.473952 0.000000 5 C 2.438983 2.863347 2.463380 1.346821 0.000000 6 C 1.346821 2.463380 2.863347 2.438983 1.460023 7 H 1.089323 2.189236 3.484480 3.923079 3.444394 8 H 3.923079 3.484480 2.189236 1.089323 2.132847 9 H 3.392128 3.946991 3.466841 2.134563 1.088483 10 H 2.134563 3.466841 3.946991 3.392128 2.184900 11 C 3.747517 2.484400 1.342270 2.449626 3.663765 12 H 4.170361 2.766282 2.138247 3.456711 4.581673 13 H 4.632891 3.484757 2.135770 2.715782 4.037757 14 C 2.449626 1.342270 2.484400 3.747517 4.184358 15 H 3.456711 2.138247 2.766282 4.170360 4.870681 16 H 2.715782 2.135770 3.484757 4.632891 4.845574 6 7 8 9 10 6 C 0.000000 7 H 2.132847 0.000000 8 H 3.444394 5.011795 0.000000 9 H 2.184900 4.307315 2.499956 0.000000 10 H 1.088483 2.499956 4.307314 2.459995 0.000000 11 C 4.184358 4.610597 2.665839 4.569568 5.259824 12 H 4.870681 4.853063 3.744127 5.549345 5.939697 13 H 4.845574 5.566392 2.484563 4.769541 5.890359 14 C 3.663765 2.665839 4.610597 5.259824 4.569568 15 H 4.581673 3.744127 4.853063 5.939696 5.549345 16 H 4.037757 2.484563 5.566392 5.890359 4.769541 11 12 13 14 15 11 C 0.000000 12 H 1.079807 0.000000 13 H 1.079556 1.800816 0.000000 14 C 2.969881 2.758207 4.041264 0.000000 15 H 2.758207 2.229459 3.763051 1.079807 0.000000 16 H 4.041264 3.763051 5.116026 1.079556 1.800816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1866502 2.3575739 1.3820161 Standard basis: VSTO-6G (5D, 7F) 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7399161777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic IRC PM6.chk" B after Tr= 0.000081 0.000000 0.000000 Rot= 1.000000 0.000025 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874190078152E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.37D-02 Max=6.96D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.30D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.26D-05 Max=8.36D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.29D-06 Max=1.54D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.68D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=7.66D-08 Max=7.69D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.48D-08 Max=1.25D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=1.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007525 -0.000010312 0.000163045 2 6 0.000022775 -0.000026058 -0.000006819 3 6 0.000022775 0.000026057 0.000006819 4 6 -0.000007526 0.000010312 -0.000163045 5 6 -0.000020119 -0.000005107 -0.000113090 6 6 -0.000020119 0.000005107 0.000113090 7 1 -0.000000467 0.000012326 0.000028964 8 1 -0.000000467 -0.000012325 -0.000028964 9 1 0.000004640 -0.000004556 -0.000020511 10 1 0.000004640 0.000004556 0.000020511 11 6 0.000008369 -0.000001828 0.000215959 12 1 -0.000009129 0.000005415 0.000033881 13 1 0.000001457 -0.000000362 0.000020137 14 6 0.000008369 0.000001828 -0.000215960 15 1 -0.000009129 -0.000005415 -0.000033881 16 1 0.000001457 0.000000362 -0.000020137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215960 RMS 0.000061592 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 = 0.000000008 at pt 95 Maximum DWI gradient std dev = 0.042948515 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14832 NET REACTION COORDINATE UP TO THIS POINT = 5.77347 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001385 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.148212 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.06079 -5.77347 2 -0.06077 -5.62516 3 -0.06075 -5.48068 4 -0.06069 -5.33870 5 -0.06055 -5.19064 6 -0.06031 -5.04237 7 -0.05998 -4.89409 8 -0.05954 -4.74580 9 -0.05899 -4.59751 10 -0.05833 -4.44922 11 -0.05755 -4.30092 12 -0.05664 -4.15263 13 -0.05560 -4.00433 14 -0.05442 -3.85602 15 -0.05311 -3.70772 16 -0.05166 -3.55941 17 -0.05008 -3.41110 18 -0.04835 -3.26279 19 -0.04650 -3.11447 20 -0.04452 -2.96616 21 -0.04242 -2.81785 22 -0.04020 -2.66953 23 -0.03787 -2.52122 24 -0.03543 -2.37291 25 -0.03291 -2.22460 26 -0.03030 -2.07628 27 -0.02762 -1.92797 28 -0.02489 -1.77966 29 -0.02212 -1.63135 30 -0.01934 -1.48305 31 -0.01657 -1.33474 32 -0.01384 -1.18643 33 -0.01119 -1.03813 34 -0.00868 -0.88982 35 -0.00634 -0.74152 36 -0.00426 -0.59322 37 -0.00250 -0.44492 38 -0.00116 -0.29662 39 -0.00030 -0.14833 40 0.00000 0.00000 41 -0.00031 0.14833 42 -0.00125 0.29662 43 -0.00281 0.44491 44 -0.00493 0.59321 45 -0.00754 0.74152 46 -0.01058 0.88982 47 -0.01397 1.03812 48 -0.01762 1.18642 49 -0.02148 1.33473 50 -0.02548 1.48303 51 -0.02958 1.63133 52 -0.03371 1.77964 53 -0.03784 1.92794 54 -0.04193 2.07624 55 -0.04594 2.22455 56 -0.04982 2.37286 57 -0.05353 2.52116 58 -0.05703 2.66947 59 -0.06027 2.81778 60 -0.06321 2.96608 61 -0.06578 3.11437 62 -0.06794 3.26262 63 -0.06965 3.41076 64 -0.07091 3.55847 65 -0.07180 3.70538 66 -0.07251 3.85277 67 -0.07315 4.00088 68 -0.07374 4.14916 69 -0.07430 4.29747 70 -0.07482 4.44578 71 -0.07531 4.59410 72 -0.07576 4.74241 73 -0.07618 4.89073 74 -0.07656 5.03905 75 -0.07691 5.18737 76 -0.07723 5.33569 77 -0.07751 5.48400 78 -0.07776 5.63232 79 -0.07797 5.78064 80 -0.07815 5.92896 81 -0.07830 6.07729 82 -0.07841 6.22561 83 -0.07849 6.37394 84 -0.07854 6.52227 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660774 -1.412616 -0.114207 2 6 0 0.640861 -0.741793 0.053947 3 6 0 0.640861 0.741793 -0.053947 4 6 0 -0.660774 1.412616 0.114206 5 6 0 -1.818288 0.724526 0.089328 6 6 0 -1.818288 -0.724525 -0.089328 7 1 0 -0.637610 -2.494260 -0.241223 8 1 0 -0.637610 2.494260 0.241222 9 1 0 -2.784456 1.214065 0.197335 10 1 0 -2.784457 -1.214064 -0.197335 11 6 0 1.749351 1.449525 -0.322376 12 1 0 2.718461 1.002674 -0.487099 13 1 0 1.761543 2.525932 -0.403850 14 6 0 1.749350 -1.449525 0.322376 15 1 0 2.718460 -1.002675 0.487099 16 1 0 1.761542 -2.525933 0.403850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473952 0.000000 3 C 2.517809 1.487503 0.000000 4 C 2.834450 2.517809 1.473952 0.000000 5 C 2.438983 2.863347 2.463380 1.346821 0.000000 6 C 1.346821 2.463380 2.863347 2.438983 1.460023 7 H 1.089323 2.189236 3.484480 3.923079 3.444394 8 H 3.923079 3.484480 2.189236 1.089323 2.132847 9 H 3.392128 3.946991 3.466841 2.134563 1.088483 10 H 2.134563 3.466841 3.946991 3.392128 2.184900 11 C 3.747517 2.484400 1.342270 2.449626 3.663765 12 H 4.170361 2.766282 2.138247 3.456711 4.581673 13 H 4.632891 3.484757 2.135770 2.715782 4.037757 14 C 2.449626 1.342270 2.484400 3.747517 4.184358 15 H 3.456711 2.138247 2.766282 4.170360 4.870681 16 H 2.715782 2.135770 3.484757 4.632891 4.845574 6 7 8 9 10 6 C 0.000000 7 H 2.132847 0.000000 8 H 3.444394 5.011795 0.000000 9 H 2.184900 4.307315 2.499956 0.000000 10 H 1.088483 2.499956 4.307314 2.459995 0.000000 11 C 4.184358 4.610597 2.665839 4.569568 5.259824 12 H 4.870681 4.853063 3.744127 5.549345 5.939697 13 H 4.845574 5.566392 2.484563 4.769541 5.890359 14 C 3.663765 2.665839 4.610597 5.259824 4.569568 15 H 4.581673 3.744127 4.853063 5.939696 5.549345 16 H 4.037757 2.484563 5.566392 5.890359 4.769541 11 12 13 14 15 11 C 0.000000 12 H 1.079807 0.000000 13 H 1.079556 1.800816 0.000000 14 C 2.969881 2.758207 4.041264 0.000000 15 H 2.758207 2.229459 3.763051 1.079807 0.000000 16 H 4.041264 3.763051 5.116026 1.079556 1.800816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1866502 2.3575739 1.3820161 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.08714 -1.00778 -0.98596 -0.90109 -0.83158 Alpha occ. eigenvalues -- -0.76256 -0.71848 -0.62460 -0.60067 -0.59135 Alpha occ. eigenvalues -- -0.52564 -0.51967 -0.50870 -0.48656 -0.48322 Alpha occ. eigenvalues -- -0.44508 -0.42432 -0.39452 -0.39223 -0.31740 Alpha virt. eigenvalues -- -0.02349 0.04216 0.04231 0.09508 0.14373 Alpha virt. eigenvalues -- 0.14790 0.15760 0.17047 0.19314 0.20036 Alpha virt. eigenvalues -- 0.20254 0.21470 0.21790 0.22177 0.22199 Alpha virt. eigenvalues -- 0.22616 0.22698 0.23044 0.23208 0.24189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169406 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.938375 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938375 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169406 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138340 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138340 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848622 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848622 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853764 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853764 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.367235 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840860 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843398 0.000000 0.000000 0.000000 14 C 0.000000 4.367235 0.000000 0.000000 15 H 0.000000 0.000000 0.840860 0.000000 16 H 0.000000 0.000000 0.000000 0.843398 Mulliken charges: 1 1 C -0.169406 2 C 0.061625 3 C 0.061625 4 C -0.169406 5 C -0.138340 6 C -0.138340 7 H 0.151378 8 H 0.151378 9 H 0.146236 10 H 0.146236 11 C -0.367235 12 H 0.159140 13 H 0.156602 14 C -0.367235 15 H 0.159140 16 H 0.156602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018028 2 C 0.061625 3 C 0.061625 4 C -0.018028 5 C 0.007897 6 C 0.007897 11 C -0.051494 14 C -0.051494 APT charges: 1 1 C -0.169406 2 C 0.061625 3 C 0.061625 4 C -0.169406 5 C -0.138340 6 C -0.138340 7 H 0.151378 8 H 0.151378 9 H 0.146236 10 H 0.146236 11 C -0.367235 12 H 0.159140 13 H 0.156602 14 C -0.367235 15 H 0.159140 16 H 0.156602 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018028 2 C 0.061625 3 C 0.061625 4 C -0.018028 5 C 0.007897 6 C 0.007897 11 C -0.051494 14 C -0.051494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2654 Y= 0.0000 Z= 0.0000 Tot= 0.2654 N-N= 1.867399161777D+02 E-N=-3.232791318671D+02 KE=-2.480874521290D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.165 0.000 63.282 0.000 -4.069 10.927 This type of calculation cannot be archived. A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 5 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 16:13:23 2017.