Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6656. 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 02-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_ IRC_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=120,recorrect=never,calcall) am1 geom=connectivity ge nchk ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=120,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=40,140=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=120,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=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=120,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; --------- DA1_IRC_1 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45635 -0.69094 -0.25195 H 1.30133 -1.24117 -1.19133 H 2.0013 -1.24054 0.52999 C 1.45573 0.69199 -0.2522 H 2.00053 1.24228 0.52938 H 1.30001 1.24171 -1.19174 C -1.25481 -0.69917 -0.28673 H -1.84256 -1.22331 -1.05736 C -1.25538 0.69829 -0.28661 H -1.84348 1.22205 -1.05724 C -0.38429 1.41409 0.51235 H -0.27314 2.49808 0.37039 H -0.08982 1.04717 1.50751 C -0.3832 -1.41436 0.51226 H -0.08915 -1.04737 1.50751 H -0.27137 -2.49826 0.37017 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 = 120 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456347 -0.690942 -0.251952 2 1 0 1.301330 -1.241169 -1.191331 3 1 0 2.001302 -1.240538 0.529989 4 6 0 1.455730 0.691988 -0.252200 5 1 0 2.000532 1.242280 0.529381 6 1 0 1.300008 1.241714 -1.191744 7 6 0 -1.254811 -0.699172 -0.286725 8 1 0 -1.842559 -1.223314 -1.057359 9 6 0 -1.255382 0.698286 -0.286612 10 1 0 -1.843480 1.222047 -1.057244 11 6 0 -0.384291 1.414086 0.512351 12 1 0 -0.273135 2.498082 0.370386 13 1 0 -0.089818 1.047171 1.507514 14 6 0 -0.383202 -1.414355 0.512258 15 1 0 -0.089146 -1.047366 1.507514 16 1 0 -0.271374 -2.498258 0.370174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099642 0.000000 3 H 1.100211 1.858199 0.000000 4 C 1.382930 2.154740 2.155023 0.000000 5 H 2.154986 3.101169 2.482818 1.100227 0.000000 6 H 2.154718 2.482883 3.101250 1.099632 1.858226 7 C 2.711393 2.765127 3.400349 3.046892 3.877180 8 H 3.437278 3.146793 4.158754 3.898124 4.833865 9 C 3.047069 3.334183 3.877095 2.711338 3.400404 10 H 3.898318 3.996904 4.833837 3.437127 4.158632 11 C 2.898836 3.576902 3.569089 2.119349 2.391064 12 H 3.680800 4.347401 4.379020 2.576541 2.602284 13 H 2.916742 3.802046 3.249915 2.368854 2.316112 14 C 2.119265 2.402053 2.390896 2.898749 3.569340 15 H 2.368820 3.042162 2.315781 2.916948 3.250535 16 H 2.576519 2.547934 2.602394 3.680748 4.379330 6 7 8 9 10 6 H 0.000000 7 C 3.333646 0.000000 8 H 3.996267 1.101839 0.000000 9 C 2.764886 1.397458 2.152063 0.000000 10 H 3.146426 2.152049 2.445361 1.101843 0.000000 11 C 2.402190 2.421195 3.398001 1.381851 2.151683 12 H 2.548233 3.408506 4.283729 2.153072 2.476363 13 H 3.042278 2.761560 3.847828 2.167752 3.111896 14 C 3.576524 1.381869 2.151724 2.421186 3.397994 15 H 3.802056 2.167789 3.111911 2.761575 3.847844 16 H 4.346978 2.152992 2.476278 3.408450 4.283656 11 12 13 14 15 11 C 0.000000 12 H 1.098889 0.000000 13 H 1.100768 1.852514 0.000000 14 C 2.828441 3.916555 2.671277 0.000000 15 H 2.671368 3.727883 2.094537 1.100765 0.000000 16 H 3.916555 4.996340 3.727811 1.098881 1.852522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3764836 3.8581808 2.4541206 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1992402524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654655921 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.54D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36476 -1.17080 -1.10551 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212134 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891994 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212141 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895375 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891995 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878534 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165115 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878546 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897610 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890075 0.000000 0.000000 0.000000 14 C 0.000000 4.169147 0.000000 0.000000 15 H 0.000000 0.000000 0.890066 0.000000 16 H 0.000000 0.000000 0.000000 0.897623 Mulliken charges: 1 1 C -0.212134 2 H 0.108006 3 H 0.104620 4 C -0.212141 5 H 0.104625 6 H 0.108005 7 C -0.165125 8 H 0.121466 9 C -0.165115 10 H 0.121454 11 C -0.169139 12 H 0.102390 13 H 0.109925 14 C -0.169147 15 H 0.109934 16 H 0.102377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000491 4 C 0.000488 7 C -0.043660 9 C -0.043661 11 C 0.043177 14 C 0.043164 APT charges: 1 1 C -0.212134 2 H 0.108006 3 H 0.104620 4 C -0.212141 5 H 0.104625 6 H 0.108005 7 C -0.165125 8 H 0.121466 9 C -0.165115 10 H 0.121454 11 C -0.169139 12 H 0.102390 13 H 0.109925 14 C -0.169147 15 H 0.109934 16 H 0.102377 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000491 4 C 0.000488 7 C -0.043660 9 C -0.043661 11 C 0.043177 14 C 0.043164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0002 Z= 0.1265 Tot= 0.5605 N-N= 1.421992402524D+02 E-N=-2.403661912122D+02 KE=-2.140085632633D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.348 -0.004 63.270 7.302 0.003 28.363 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013552 0.000021258 -0.000006848 2 1 0.000000128 0.000003923 0.000002255 3 1 0.000003719 0.000000903 0.000002171 4 6 0.000010958 -0.000026601 0.000005904 5 1 -0.000017717 0.000001827 -0.000000770 6 1 0.000001936 0.000001136 -0.000000349 7 6 0.000003964 -0.000021848 0.000015226 8 1 0.000000842 -0.000001395 -0.000000637 9 6 0.000006086 0.000026981 -0.000021929 10 1 -0.000005485 0.000001139 0.000002524 11 6 0.000014161 0.000005643 0.000012158 12 1 -0.000004628 -0.000004002 -0.000001773 13 1 0.000004724 0.000003029 -0.000001776 14 6 -0.000016791 -0.000007134 -0.000004659 15 1 0.000004599 0.000000173 -0.000003295 16 1 0.000007057 -0.000005032 0.000001797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026981 RMS 0.000010041 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 0.2495 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498225 -0.684034 -0.254300 2 1 0 1.316143 -1.244370 -1.182960 3 1 0 2.016506 -1.243858 0.538624 4 6 0 1.497611 0.685107 -0.254549 5 1 0 2.015726 1.245612 0.538026 6 1 0 1.314833 1.244920 -1.183375 7 6 0 -1.226605 -0.704112 -0.280731 8 1 0 -1.809915 -1.220623 -1.060209 9 6 0 -1.227180 0.703243 -0.280618 10 1 0 -1.810834 1.219378 -1.060092 11 6 0 -0.374246 1.418694 0.520474 12 1 0 -0.250655 2.500821 0.376864 13 1 0 -0.049246 1.043038 1.502944 14 6 0 -0.373157 -1.418960 0.520380 15 1 0 -0.048574 -1.043204 1.502946 16 1 0 -0.248891 -2.500985 0.376651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099791 0.000000 3 H 1.100340 1.858591 0.000000 4 C 1.369141 2.148897 2.149251 0.000000 5 H 2.149214 3.106641 2.489470 1.100356 0.000000 6 H 2.148877 2.489290 3.106709 1.099780 1.858621 7 C 2.725033 2.751629 3.388280 3.058099 3.870981 8 H 3.446912 3.128557 4.147083 3.901361 4.824126 9 C 3.058277 3.328048 3.870899 2.724975 3.388329 10 H 3.901558 3.982855 4.824102 3.446760 4.146954 11 C 2.920254 3.584830 3.578436 2.154683 2.396295 12 H 3.687851 4.349064 4.380502 2.598448 2.595767 13 H 2.909528 3.782935 3.229107 2.368472 2.288277 14 C 2.154603 2.405323 2.396139 2.920168 3.578689 15 H 2.368439 3.019438 2.287953 2.909731 3.229719 16 H 2.598428 2.541810 2.595887 3.687799 4.380812 6 7 8 9 10 6 H 0.000000 7 C 3.327522 0.000000 8 H 3.982226 1.102097 0.000000 9 C 2.751402 1.407355 2.156062 0.000000 10 H 3.128202 2.156048 2.440001 1.102101 0.000000 11 C 2.405470 2.423788 3.394951 1.371537 2.145158 12 H 2.542122 3.414162 4.283178 2.148759 2.478124 13 H 3.019566 2.760472 3.846279 2.164274 3.115035 14 C 3.584459 1.371554 2.145197 2.423778 3.394942 15 H 3.782950 2.164312 3.115054 2.760488 3.846298 16 H 4.348645 2.148681 2.478041 3.414107 4.283106 11 12 13 14 15 11 C 0.000000 12 H 1.098589 0.000000 13 H 1.100904 1.853039 0.000000 14 C 2.837654 3.924319 2.670540 0.000000 15 H 2.670629 3.724112 2.086242 1.100901 0.000000 16 H 3.924319 5.001806 3.724042 1.098580 1.853049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3623922 3.8228061 2.4375210 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0956550501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.049830 0.000015 0.007121 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110701523326 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.40D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.51D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.73D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.62D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010493999 0.002911911 -0.004203758 2 1 -0.000550958 -0.000017417 0.000424898 3 1 -0.000638278 -0.000030563 0.000064937 4 6 0.010518760 -0.002909244 -0.004191598 5 1 -0.000660326 0.000032962 0.000062460 6 1 -0.000548367 0.000022197 0.000421967 7 6 0.000564257 -0.002724449 0.000906305 8 1 0.000320720 0.000176448 -0.000313688 9 6 0.000564590 0.002730001 0.000869151 10 1 0.000314465 -0.000176385 -0.000310450 11 6 -0.010449025 0.003564307 0.003663382 12 1 -0.000352519 0.000168313 0.000213080 13 1 0.000621285 -0.000075515 -0.000733790 14 6 -0.010479316 -0.003574188 0.003645875 15 1 0.000621354 0.000079281 -0.000735353 16 1 -0.000340641 -0.000177658 0.000216581 ------------------------------------------------------------------- Cartesian Forces: Max 0.010518760 RMS 0.003433183 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 = 0.000017076 at pt 1 Maximum DWI gradient std dev = 0.027741465 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 0.24943 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514325 -0.678697 -0.260707 2 1 0 1.306039 -1.246884 -1.178736 3 1 0 2.007435 -1.246528 0.542129 4 6 0 1.513728 0.679782 -0.260950 5 1 0 2.006450 1.248345 0.541613 6 1 0 1.304786 1.247455 -1.179145 7 6 0 -1.225546 -0.708464 -0.279127 8 1 0 -1.804834 -1.217950 -1.066367 9 6 0 -1.226109 0.707602 -0.279046 10 1 0 -1.805825 1.216715 -1.066211 11 6 0 -0.390647 1.424128 0.525529 12 1 0 -0.257907 2.504712 0.380947 13 1 0 -0.036916 1.040256 1.494389 14 6 0 -0.389580 -1.424421 0.525431 15 1 0 -0.036250 -1.040379 1.494371 16 1 0 -0.256024 -2.504896 0.380766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099544 0.000000 3 H 1.100062 1.858315 0.000000 4 C 1.358479 2.144180 2.144610 0.000000 5 H 2.144620 3.110682 2.494873 1.100066 0.000000 6 H 2.144177 2.494340 3.110700 1.099542 1.858317 7 C 2.740095 2.740095 3.378778 3.071023 3.866331 8 H 3.457846 3.113036 4.137810 3.906781 4.816024 9 C 3.071179 3.322835 3.866363 2.740038 3.378656 10 H 3.907022 3.970602 4.816148 3.457770 4.137576 11 C 2.944310 3.594102 3.589356 2.190718 2.403587 12 H 3.699544 4.353506 4.385152 2.623184 2.594530 13 H 2.905428 3.765652 3.211783 2.369737 2.264162 14 C 2.190656 2.410566 2.403665 2.944257 3.589554 15 H 2.369683 2.998314 2.264047 2.905605 3.212262 16 H 2.623095 2.540607 2.594758 3.699459 4.385371 6 7 8 9 10 6 H 0.000000 7 C 3.322384 0.000000 8 H 3.969972 1.102223 0.000000 9 C 2.739899 1.416067 2.159293 0.000000 10 H 3.112812 2.159292 2.434665 1.102223 0.000000 11 C 2.410730 2.427443 3.393322 1.363359 2.139950 12 H 2.540982 3.420019 4.283213 2.145369 2.479769 13 H 2.998479 2.759750 3.844801 2.160997 3.117186 14 C 3.593797 1.363359 2.139952 2.427445 3.393328 15 H 3.765668 2.160993 3.117179 2.759749 3.844796 16 H 4.353113 2.145367 2.479766 3.420024 4.283225 11 12 13 14 15 11 C 0.000000 12 H 1.098265 0.000000 13 H 1.100533 1.852896 0.000000 14 C 2.848549 3.933993 2.671682 0.000000 15 H 2.671712 3.722435 2.080635 1.100535 0.000000 16 H 3.933994 5.009609 3.722400 1.098267 1.852897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3436136 3.7828438 2.4180810 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9499826317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000369 0.000002 -0.000119 Rot= 1.000000 0.000000 0.000035 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108370470988 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.61D-08 Max=7.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016618372 0.003992864 -0.006613766 2 1 -0.000729817 -0.000095078 0.000481241 3 1 -0.000736821 -0.000119472 0.000127148 4 6 0.016620749 -0.003976290 -0.006609312 5 1 -0.000740938 0.000117428 0.000126893 6 1 -0.000727876 0.000095164 0.000480818 7 6 0.000568203 -0.003600916 0.001176175 8 1 0.000427543 0.000256544 -0.000492448 9 6 0.000571038 0.003600988 0.001172818 10 1 0.000426949 -0.000255766 -0.000492311 11 6 -0.016280341 0.005891891 0.005809918 12 1 -0.000744514 0.000370834 0.000420471 13 1 0.000876271 -0.000106079 -0.000910147 14 6 -0.016281452 -0.005908256 0.005812642 15 1 0.000876106 0.000106889 -0.000910478 16 1 -0.000743473 -0.000370745 0.000420338 ------------------------------------------------------------------- Cartesian Forces: Max 0.016620749 RMS 0.005355812 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 = 0.000017198 at pt 67 Maximum DWI gradient std dev = 0.020486476 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 0.49877 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530931 -0.674573 -0.267280 2 1 0 1.297961 -1.249070 -1.175138 3 1 0 2.000790 -1.248894 0.544495 4 6 0 1.530335 0.675673 -0.267520 5 1 0 1.999779 1.250705 0.543992 6 1 0 1.296726 1.249638 -1.175549 7 6 0 -1.224999 -0.712050 -0.277937 8 1 0 -1.800367 -1.215186 -1.072300 9 6 0 -1.225560 0.711188 -0.277858 10 1 0 -1.801360 1.213957 -1.072141 11 6 0 -0.406953 1.430059 0.531121 12 1 0 -0.268104 2.509585 0.386393 13 1 0 -0.026563 1.038611 1.486396 14 6 0 -0.405886 -1.430368 0.531024 15 1 0 -0.025897 -1.038725 1.486380 16 1 0 -0.266212 -2.509776 0.386210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099331 0.000000 3 H 1.099814 1.857715 0.000000 4 C 1.350246 2.140655 2.141181 0.000000 5 H 2.141186 3.113974 2.499600 1.099814 0.000000 6 H 2.140652 2.498709 3.113988 1.099329 1.857715 7 C 2.756205 2.731060 3.371990 3.085085 3.863570 8 H 3.469563 3.100220 4.130855 3.913642 4.809795 9 C 3.085238 3.319019 3.863616 2.756143 3.371844 10 H 3.913887 3.960165 4.809937 3.469489 4.130605 11 C 2.970238 3.604967 3.601972 2.227108 2.413440 12 H 3.715196 4.361013 4.393068 2.650513 2.598637 13 H 2.904508 3.751215 3.198440 2.373158 2.244811 14 C 2.227055 2.418047 2.413546 2.970191 3.602159 15 H 2.373108 2.980020 2.244723 2.904683 3.198898 16 H 2.650423 2.544371 2.598880 3.715108 4.393271 6 7 8 9 10 6 H 0.000000 7 C 3.318588 0.000000 8 H 3.959546 1.102364 0.000000 9 C 2.730880 1.423239 2.161587 0.000000 10 H 3.100016 2.161587 2.429143 1.102364 0.000000 11 C 2.418221 2.431545 3.392622 1.356961 2.135772 12 H 2.544764 3.425772 4.283635 2.142938 2.481300 13 H 2.980197 2.759335 3.843553 2.158099 3.118776 14 C 3.604679 1.356961 2.135774 2.431547 3.392630 15 H 3.751239 2.158095 3.118770 2.759334 3.843550 16 H 4.360626 2.142937 2.481300 3.425777 4.283650 11 12 13 14 15 11 C 0.000000 12 H 1.097998 0.000000 13 H 1.100217 1.852596 0.000000 14 C 2.860428 3.945013 2.674411 0.000000 15 H 2.674438 3.722786 2.077336 1.100218 0.000000 16 H 3.945011 5.019361 3.722753 1.097999 1.852597 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3218900 3.7392609 2.3966797 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7681542203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000411 0.000000 -0.000106 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105383955110 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.72D-05 Max=6.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.52D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.70D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.74D-09 Max=8.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019251019 0.003402196 -0.007619718 2 1 -0.000605791 -0.000102434 0.000420670 3 1 -0.000528130 -0.000133747 0.000060384 4 6 0.019251168 -0.003385288 -0.007617734 5 1 -0.000530359 0.000133371 0.000061592 6 1 -0.000604119 0.000102484 0.000420343 7 6 0.000159492 -0.003357617 0.000965915 8 1 0.000405110 0.000284194 -0.000531432 9 6 0.000160649 0.003357151 0.000963053 10 1 0.000405005 -0.000283725 -0.000531248 11 6 -0.018317669 0.007113378 0.006975821 12 1 -0.001162301 0.000527313 0.000613125 13 1 0.000797648 -0.000017496 -0.000885488 14 6 -0.018318062 -0.007129831 0.006977189 15 1 0.000797792 0.000018272 -0.000885456 16 1 -0.001161456 -0.000528222 0.000612984 ------------------------------------------------------------------- Cartesian Forces: Max 0.019251168 RMS 0.006096909 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 = 0.000012533 at pt 45 Maximum DWI gradient std dev = 0.012450356 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 0.74812 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547897 -0.671583 -0.273955 2 1 0 1.292494 -1.250876 -1.172439 3 1 0 1.997285 -1.250907 0.545488 4 6 0 1.547301 0.672697 -0.274194 5 1 0 1.996254 1.252717 0.544996 6 1 0 1.291274 1.251442 -1.172852 7 6 0 -1.224924 -0.714916 -0.277104 8 1 0 -1.796697 -1.212410 -1.077812 9 6 0 -1.225485 0.714053 -0.277028 10 1 0 -1.797690 1.211185 -1.077652 11 6 0 -0.423059 1.436358 0.537119 12 1 0 -0.281913 2.515498 0.393389 13 1 0 -0.018588 1.038358 1.479371 14 6 0 -0.421993 -1.436681 0.537023 15 1 0 -0.017920 -1.038465 1.479356 16 1 0 -0.280013 -2.515700 0.393204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099129 0.000000 3 H 1.099569 1.856880 0.000000 4 C 1.344280 2.138201 2.138836 0.000000 5 H 2.138839 3.116543 2.503624 1.099570 0.000000 6 H 2.138200 2.502318 3.116552 1.099128 1.856880 7 C 2.773161 2.725119 3.368468 3.100114 3.863083 8 H 3.482096 3.090880 4.126850 3.921958 4.805917 9 C 3.100265 3.317066 3.863139 2.773095 3.368305 10 H 3.922206 3.952210 4.806071 3.482022 4.126588 11 C 2.997653 3.617587 3.616563 2.263565 2.426286 12 H 3.735109 4.372202 4.404962 2.680971 2.609147 13 H 2.907220 3.740538 3.190081 2.379224 2.231276 14 C 2.263521 2.428219 2.426414 2.997610 3.616744 15 H 2.379177 2.965522 2.231208 2.907392 3.190523 16 H 2.680882 2.554173 2.609402 3.735020 4.405156 6 7 8 9 10 6 H 0.000000 7 C 3.316652 0.000000 8 H 3.951603 1.102524 0.000000 9 C 2.724952 1.428969 2.163053 0.000000 10 H 3.090693 2.163054 2.423595 1.102524 0.000000 11 C 2.428401 2.435965 3.392765 1.352200 2.132557 12 H 2.554578 3.431385 4.284425 2.141259 2.482494 13 H 2.965710 2.759424 3.842762 2.155623 3.119847 14 C 3.617314 1.352200 2.132558 2.435967 3.392773 15 H 3.740571 2.155620 3.119842 2.759423 3.842759 16 H 4.371823 2.141260 2.482496 3.431389 4.284441 11 12 13 14 15 11 C 0.000000 12 H 1.097782 0.000000 13 H 1.099928 1.852199 0.000000 14 C 2.873039 3.957268 2.678912 0.000000 15 H 2.678935 3.725543 2.076823 1.099928 0.000000 16 H 3.957264 5.031199 3.725511 1.097782 1.852200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2977034 3.6924811 2.3735574 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5503872545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000453 0.000000 -0.000079 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102230718315 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.22D-05 Max=9.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=9.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.40D-08 Max=2.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=5.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019519217 0.002381341 -0.007677043 2 1 -0.000342240 -0.000084033 0.000299088 3 1 -0.000191944 -0.000120061 -0.000049700 4 6 0.019518600 -0.002364437 -0.007675507 5 1 -0.000193620 0.000119908 -0.000048866 6 1 -0.000340897 0.000084174 0.000298751 7 6 -0.000277224 -0.002662035 0.000659303 8 1 0.000319129 0.000277521 -0.000485906 9 6 -0.000276375 0.002661261 0.000657329 10 1 0.000319215 -0.000277190 -0.000485874 11 6 -0.018078760 0.007365631 0.007235778 12 1 -0.001520513 0.000624749 0.000760714 13 1 0.000571565 0.000109171 -0.000742737 14 6 -0.018078048 -0.007381380 0.007236842 15 1 0.000571809 -0.000108644 -0.000742735 16 1 -0.001519913 -0.000625975 0.000760564 ------------------------------------------------------------------- Cartesian Forces: Max 0.019519217 RMS 0.006094918 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= -0.0027804324 Current lowest Hessian eigenvalue = 0.0001580622 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007656 at pt 34 Maximum DWI gradient std dev = 0.009334021 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.99746 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565055 -0.669494 -0.280653 2 1 0 1.289904 -1.252320 -1.170760 3 1 0 1.997174 -1.252583 0.545071 4 6 0 1.564459 0.670623 -0.280892 5 1 0 1.996127 1.254394 0.544587 6 1 0 1.288696 1.252887 -1.171175 7 6 0 -1.225231 -0.717156 -0.276534 8 1 0 -1.793926 -1.209676 -1.082738 9 6 0 -1.225792 0.716292 -0.276459 10 1 0 -1.794917 1.208454 -1.082578 11 6 0 -0.438901 1.442818 0.543328 12 1 0 -0.299547 2.522338 0.401933 13 1 0 -0.013050 1.039551 1.473532 14 6 0 -0.437833 -1.443155 0.543233 15 1 0 -0.012379 -1.039653 1.473517 16 1 0 -0.297642 -2.522554 0.401746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098947 0.000000 3 H 1.099336 1.855884 0.000000 4 C 1.340117 2.136576 2.137330 0.000000 5 H 2.137332 3.118458 2.506977 1.099337 0.000000 6 H 2.136574 2.505207 3.118465 1.098946 1.855883 7 C 2.790697 2.722489 3.368325 3.115818 3.865023 8 H 3.495410 3.085380 4.126019 3.931568 4.804615 9 C 3.115966 3.317217 3.865086 2.790627 3.368150 10 H 3.931817 3.947062 4.804778 3.495335 4.125748 11 C 3.025995 3.631891 3.633132 2.299798 2.442308 12 H 3.759050 4.387227 4.421023 2.714704 2.626434 13 H 2.913489 3.733985 3.186992 2.388021 2.223935 14 C 2.299761 2.441161 2.442454 3.025956 3.633309 15 H 2.387976 2.955227 2.223883 2.913659 3.187422 16 H 2.714616 2.570325 2.626699 3.758961 4.421212 6 7 8 9 10 6 H 0.000000 7 C 3.316818 0.000000 8 H 3.946466 1.102703 0.000000 9 C 2.722334 1.433448 2.163843 0.000000 10 H 3.085206 2.163844 2.418130 1.102703 0.000000 11 C 2.441349 2.440487 3.393510 1.348736 2.130089 12 H 2.570738 3.436790 4.285480 2.140080 2.483182 13 H 2.955424 2.760097 3.842533 2.153534 3.120461 14 C 3.631630 1.348736 2.130089 2.440489 3.393518 15 H 3.734024 2.153531 3.120458 2.760096 3.842531 16 H 4.386856 2.140082 2.483185 3.436793 4.285495 11 12 13 14 15 11 C 0.000000 12 H 1.097622 0.000000 13 H 1.099660 1.851772 0.000000 14 C 2.885973 3.970418 2.685093 0.000000 15 H 2.685114 3.730755 2.079204 1.099661 0.000000 16 H 3.970413 5.044892 3.730725 1.097622 1.851773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2720642 3.6433160 2.3491883 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3025070008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000489 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.991857496424E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.51D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.37D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018416174 0.001505827 -0.007180804 2 1 -0.000062247 -0.000059417 0.000168371 3 1 0.000138285 -0.000097042 -0.000152500 4 6 0.018415348 -0.001490069 -0.007179638 5 1 0.000136994 0.000097171 -0.000151893 6 1 -0.000061198 0.000059676 0.000168055 7 6 -0.000586683 -0.001937768 0.000423257 8 1 0.000212543 0.000251238 -0.000397946 9 6 -0.000585891 0.001936853 0.000421738 10 1 0.000212727 -0.000251037 -0.000397998 11 6 -0.016680102 0.006953911 0.006856708 12 1 -0.001768801 0.000655095 0.000846783 13 1 0.000329828 0.000224111 -0.000564114 14 6 -0.016678767 -0.006968195 0.006857470 15 1 0.000330147 -0.000223806 -0.000564138 16 1 -0.001768353 -0.000656548 0.000846649 ------------------------------------------------------------------- Cartesian Forces: Max 0.018416174 RMS 0.005686243 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 = 0.000004241 at pt 34 Maximum DWI gradient std dev = 0.007199436 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 1.24682 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582268 -0.668051 -0.287301 2 1 0 1.290172 -1.253441 -1.170100 3 1 0 2.000380 -1.253950 0.543345 4 6 0 1.581671 0.669195 -0.287539 5 1 0 1.999320 1.255764 0.542868 6 1 0 1.288975 1.254010 -1.170518 7 6 0 -1.225835 -0.718885 -0.276131 8 1 0 -1.792130 -1.207033 -1.086937 9 6 0 -1.226395 0.718021 -0.276058 10 1 0 -1.793118 1.205812 -1.086778 11 6 0 -0.454441 1.449255 0.549569 12 1 0 -0.320886 2.529879 0.411871 13 1 0 -0.009713 1.042110 1.468895 14 6 0 -0.453372 -1.449604 0.549475 15 1 0 -0.009039 -1.042209 1.468880 16 1 0 -0.318976 -2.530112 0.411683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098788 0.000000 3 H 1.099122 1.854802 0.000000 4 C 1.337246 2.135512 2.136392 0.000000 5 H 2.136394 3.119818 2.509715 1.099123 0.000000 6 H 2.135512 2.507451 3.119821 1.098786 1.854801 7 C 2.808585 2.723090 3.371394 3.131930 3.869319 8 H 3.509484 3.083772 4.128335 3.942308 4.805905 9 C 3.132077 3.319500 3.869388 2.808513 3.371208 10 H 3.942557 3.944813 4.806075 3.509408 4.128054 11 C 3.054753 3.647670 3.651506 2.335592 2.461387 12 H 3.786501 4.405865 4.441050 2.751552 2.650262 13 H 2.922889 3.731427 3.188889 2.399297 2.222473 14 C 2.335562 2.456697 2.461547 3.054718 3.651679 15 H 2.399255 2.949031 2.222434 2.923058 3.189308 16 H 2.751469 2.592544 2.650535 3.786415 4.441235 6 7 8 9 10 6 H 0.000000 7 C 3.319113 0.000000 8 H 3.944226 1.102898 0.000000 9 C 2.722945 1.436906 2.164119 0.000000 10 H 3.083607 2.164121 2.412845 1.102898 0.000000 11 C 2.456892 2.444925 3.394617 1.346208 2.128134 12 H 2.592962 3.441910 4.286664 2.139163 2.483257 13 H 2.949236 2.761371 3.842906 2.151791 3.120704 14 C 3.647420 1.346208 2.128134 2.444927 3.394625 15 H 3.731472 2.151789 3.120702 2.761371 3.842906 16 H 4.405502 2.139165 2.483260 3.441913 4.286679 11 12 13 14 15 11 C 0.000000 12 H 1.097518 0.000000 13 H 1.099413 1.851373 0.000000 14 C 2.898859 3.984065 2.692732 0.000000 15 H 2.692750 3.738225 2.084319 1.099413 0.000000 16 H 3.984059 5.059991 3.738197 1.097518 1.851373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2459847 3.5926024 2.3240437 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0320548271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000518 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.963840712088E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.97D-04 Max=3.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.86D-06 Max=5.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.41D-07 Max=9.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.47D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016649474 0.000913720 -0.006413271 2 1 0.000165546 -0.000037967 0.000058198 3 1 0.000392549 -0.000073794 -0.000222961 4 6 0.016648782 -0.000899600 -0.006412371 5 1 0.000391547 0.000074135 -0.000222518 6 1 0.000166357 0.000038324 0.000057921 7 6 -0.000761782 -0.001345395 0.000283638 8 1 0.000108750 0.000216289 -0.000297707 9 6 -0.000761001 0.001344435 0.000282390 10 1 0.000108982 -0.000216200 -0.000297811 11 6 -0.014807740 0.006183799 0.006125014 12 1 -0.001887464 0.000624967 0.000869803 13 1 0.000139440 0.000303583 -0.000402746 14 6 -0.014806107 -0.006196317 0.006125523 15 1 0.000139802 -0.000303449 -0.000402793 16 1 -0.001887134 -0.000626530 0.000869691 ------------------------------------------------------------------- Cartesian Forces: Max 0.016649474 RMS 0.005091093 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 = 0.000002101 at pt 34 Maximum DWI gradient std dev = 0.005662868 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.49620 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599454 -0.667040 -0.293842 2 1 0 1.293042 -1.254291 -1.170361 3 1 0 2.006571 -1.255041 0.540521 4 6 0 1.598857 0.668198 -0.294078 5 1 0 2.005500 1.256861 0.540050 6 1 0 1.291855 1.254865 -1.170782 7 6 0 -1.226679 -0.720214 -0.275818 8 1 0 -1.791369 -1.204515 -1.090320 9 6 0 -1.227238 0.719348 -0.275746 10 1 0 -1.792354 1.203295 -1.090162 11 6 0 -0.469675 1.455528 0.555713 12 1 0 -0.345506 2.537832 0.422936 13 1 0 -0.008136 1.045847 1.465301 14 6 0 -0.468604 -1.455891 0.555619 15 1 0 -0.007457 -1.045944 1.465286 16 1 0 -0.343592 -2.538086 0.422747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098653 0.000000 3 H 1.098932 1.853710 0.000000 4 C 1.335238 2.134798 2.135798 0.000000 5 H 2.135800 3.120735 2.511902 1.098932 0.000000 6 H 2.134797 2.509156 3.120737 1.098652 1.853709 7 C 2.826691 2.726617 3.377330 3.148281 3.875751 8 H 3.524335 3.085851 4.133587 3.954072 4.809645 9 C 3.148427 3.323763 3.875826 2.826617 3.377135 10 H 3.954320 3.945356 4.809821 3.524257 4.133299 11 C 3.083559 3.664645 3.671404 2.370834 2.483184 12 H 3.816785 4.427599 4.464524 2.791091 2.679894 13 H 2.934777 3.732348 3.195051 2.412564 2.226061 14 C 2.370809 2.474479 2.483356 3.083526 3.671574 15 H 2.412523 2.946412 2.226033 2.934943 3.195461 16 H 2.791011 2.620056 2.680176 3.816701 4.464707 6 7 8 9 10 6 H 0.000000 7 C 3.323388 0.000000 8 H 3.944780 1.103102 0.000000 9 C 2.726480 1.439562 2.164029 0.000000 10 H 3.085693 2.164031 2.407810 1.103102 0.000000 11 C 2.474679 2.449154 3.395898 1.344317 2.126501 12 H 2.620475 3.446677 4.287846 2.138338 2.482705 13 H 2.946625 2.763208 3.843858 2.150362 3.120676 14 C 3.664405 1.344316 2.126502 2.449155 3.395906 15 H 3.732397 2.150360 3.120674 2.763208 3.843859 16 H 4.427244 2.138339 2.482708 3.446679 4.287859 11 12 13 14 15 11 C 0.000000 12 H 1.097465 0.000000 13 H 1.099185 1.851044 0.000000 14 C 2.911419 3.997822 2.701527 0.000000 15 H 2.701543 3.747562 2.091792 1.099185 0.000000 16 H 3.997816 5.075918 3.747536 1.097465 1.851044 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2202901 3.5410258 2.2984996 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7463373605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000538 0.000000 0.000038 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.938805809290E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.44D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.00D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014666796 0.000555046 -0.005555529 2 1 0.000318349 -0.000022238 -0.000020016 3 1 0.000552191 -0.000053442 -0.000256921 4 6 0.014666354 -0.000542695 -0.005554834 5 1 0.000551418 0.000053911 -0.000256594 6 1 0.000318978 0.000022654 -0.000020251 7 6 -0.000851101 -0.000909118 0.000214103 8 1 0.000018959 0.000180037 -0.000203770 9 6 -0.000850338 0.000908162 0.000213035 10 1 0.000019213 -0.000180039 -0.000203903 11 6 -0.012840083 0.005286207 0.005264431 12 1 -0.001883156 0.000550254 0.000839407 13 1 0.000016673 0.000343266 -0.000281576 14 6 -0.012838375 -0.005296949 0.005264737 15 1 0.000017054 -0.000343241 -0.000281641 16 1 -0.001882931 -0.000551815 0.000839321 ------------------------------------------------------------------- Cartesian Forces: Max 0.014666796 RMS 0.004442825 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 = 0.000000820 at pt 34 Maximum DWI gradient std dev = 0.004648234 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.74561 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.616601 -0.666306 -0.300239 2 1 0 1.298134 -1.254929 -1.171386 3 1 0 2.015301 -1.255887 0.536852 4 6 0 1.616003 0.667479 -0.300475 5 1 0 2.014221 1.257715 0.536386 6 1 0 1.296955 1.255508 -1.171809 7 6 0 -1.227751 -0.721234 -0.275542 8 1 0 -1.791683 -1.202137 -1.092858 9 6 0 -1.228309 0.720368 -0.275471 10 1 0 -1.792665 1.200917 -1.092703 11 6 0 -0.484622 1.461553 0.561681 12 1 0 -0.372765 2.545891 0.434798 13 1 0 -0.007821 1.050516 1.462491 14 6 0 -0.483550 -1.461928 0.561587 15 1 0 -0.007137 -1.050612 1.462476 16 1 0 -0.370848 -2.546167 0.434608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098542 0.000000 3 H 1.098768 1.852675 0.000000 4 C 1.333784 2.134286 2.135390 0.000000 5 H 2.135392 3.121321 2.513603 1.098769 0.000000 6 H 2.134286 2.510438 3.121322 1.098541 1.852675 7 C 2.844989 2.732666 3.385739 3.164819 3.884050 8 H 3.540022 3.091266 4.141495 3.966820 4.815622 9 C 3.164962 3.329771 3.884129 2.844913 3.385535 10 H 3.967066 3.948469 4.815801 3.539943 4.141199 11 C 3.112206 3.682528 3.692522 2.405513 2.507271 12 H 3.849164 4.451737 4.490746 2.832712 2.714299 13 H 2.948465 3.736028 3.204580 2.427256 2.233664 14 C 2.405492 2.494081 2.507453 3.112176 3.692689 15 H 2.427216 2.946643 2.233646 2.948629 3.204981 16 H 2.832637 2.651794 2.714587 3.849083 4.490928 6 7 8 9 10 6 H 0.000000 7 C 3.329406 0.000000 8 H 3.947903 1.103310 0.000000 9 C 2.732536 1.441602 2.163686 0.000000 10 H 3.091114 2.163688 2.403054 1.103310 0.000000 11 C 2.494285 2.453109 3.397227 1.342851 2.125063 12 H 2.652214 3.451042 4.288914 2.137516 2.481599 13 H 2.946863 2.765518 3.845312 2.149209 3.120466 14 C 3.682297 1.342850 2.125063 2.453109 3.397234 15 H 3.736081 2.149208 3.120465 2.765518 3.845313 16 H 4.451390 2.137517 2.481601 3.451044 4.288926 11 12 13 14 15 11 C 0.000000 12 H 1.097452 0.000000 13 H 1.098977 1.850806 0.000000 14 C 2.923481 4.011354 2.711148 0.000000 15 H 2.711162 3.758277 2.101129 1.098977 0.000000 16 H 4.011348 5.092059 3.758253 1.097452 1.850806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1955618 3.4890337 2.2727981 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4512323124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000547 0.000000 0.000072 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.916870699290E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.47D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012721076 0.000346346 -0.004712175 2 1 0.000401516 -0.000011668 -0.000066962 3 1 0.000629061 -0.000036713 -0.000261436 4 6 0.012720871 -0.000335698 -0.004711651 5 1 0.000628470 0.000037238 -0.000261190 6 1 0.000402008 0.000012108 -0.000067156 7 6 -0.000904968 -0.000605538 0.000186277 8 1 -0.000052384 0.000146768 -0.000125409 9 6 -0.000904234 0.000604596 0.000185350 10 1 -0.000052125 -0.000146837 -0.000125556 11 6 -0.010966065 0.004399275 0.004410886 12 1 -0.001779432 0.000450472 0.000770539 13 1 -0.000050223 0.000349440 -0.000201477 14 6 -0.010964429 -0.004408374 0.004411038 15 1 -0.000049843 -0.000349474 -0.000201557 16 1 -0.001779297 -0.000451941 0.000770479 ------------------------------------------------------------------- Cartesian Forces: Max 0.012721076 RMS 0.003814704 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 = 0.000000079 at pt 34 Maximum DWI gradient std dev = 0.004178463 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99504 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.633748 -0.665748 -0.306474 2 1 0 1.305051 -1.255405 -1.172996 3 1 0 2.026142 -1.256520 0.532576 4 6 0 1.633150 0.666935 -0.306709 5 1 0 2.025052 1.258357 0.532114 6 1 0 1.303880 1.255990 -1.173422 7 6 0 -1.229086 -0.722022 -0.275261 8 1 0 -1.793094 -1.199899 -1.094577 9 6 0 -1.229642 0.721154 -0.275191 10 1 0 -1.794072 1.198677 -1.094425 11 6 0 -0.499319 1.467279 0.567432 12 1 0 -0.401902 2.553773 0.447111 13 1 0 -0.008350 1.055859 1.460191 14 6 0 -0.498244 -1.467666 0.567338 15 1 0 -0.007659 -1.055956 1.460175 16 1 0 -0.399982 -2.554073 0.446920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098452 0.000000 3 H 1.098630 1.851742 0.000000 4 C 1.332683 2.133892 2.135069 0.000000 5 H 2.135071 3.121666 2.514877 1.098631 0.000000 6 H 2.133891 2.511395 3.121666 1.098452 1.851742 7 C 2.863556 2.740853 3.396291 3.181600 3.893991 8 H 3.556638 3.099635 4.151795 3.980573 4.823628 9 C 3.181741 3.337291 3.894074 2.863479 3.396081 10 H 3.980816 3.953891 4.823811 3.556557 4.151493 11 C 3.140619 3.701060 3.714599 2.439691 2.533247 12 H 3.882920 4.477529 4.518963 2.875732 2.752350 13 H 2.963363 3.741743 3.216632 2.442892 2.244339 14 C 2.439673 2.515093 2.533439 3.140592 3.714763 15 H 2.442852 2.948996 2.244329 2.963526 3.217026 16 H 2.875661 2.686597 2.752645 3.882843 4.519145 6 7 8 9 10 6 H 0.000000 7 C 3.336935 0.000000 8 H 3.953335 1.103518 0.000000 9 C 2.740730 1.443176 2.163173 0.000000 10 H 3.099488 2.163174 2.398576 1.103518 0.000000 11 C 2.515301 2.456772 3.398525 1.341674 2.123747 12 H 2.687016 3.454979 4.289787 2.136672 2.480072 13 H 2.949223 2.768185 3.847155 2.148286 3.120138 14 C 3.700837 1.341674 2.123747 2.456773 3.398531 15 H 3.741799 2.148286 3.120138 2.768186 3.847157 16 H 4.477190 2.136672 2.480073 3.454981 4.289797 11 12 13 14 15 11 C 0.000000 12 H 1.097468 0.000000 13 H 1.098788 1.850664 0.000000 14 C 2.934945 4.024389 2.721279 0.000000 15 H 2.721292 3.769862 2.111815 1.098788 0.000000 16 H 4.024383 5.107846 3.769841 1.097468 1.850664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1721787 3.4368320 2.2470547 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1508035572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000542 0.000000 0.000097 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.897927762104E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.84D-06 Max=4.72D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010936365 0.000223951 -0.003935887 2 1 0.000432349 -0.000004848 -0.000089190 3 1 0.000646497 -0.000023644 -0.000246939 4 6 0.010936327 -0.000214843 -0.003935507 5 1 0.000646053 0.000024178 -0.000246752 6 1 0.000432735 0.000005284 -0.000089347 7 6 -0.000957850 -0.000401469 0.000182915 8 1 -0.000104512 0.000118330 -0.000065515 9 6 -0.000957152 0.000400528 0.000182112 10 1 -0.000104259 -0.000118442 -0.000065663 11 6 -0.009265514 0.003587666 0.003628822 12 1 -0.001606990 0.000343832 0.000678409 13 1 -0.000081723 0.000331922 -0.000152303 14 6 -0.009264036 -0.003595308 0.003628866 15 1 -0.000081361 -0.000331985 -0.000152395 16 1 -0.001606931 -0.000345150 0.000678374 ------------------------------------------------------------------- Cartesian Forces: Max 0.010936365 RMS 0.003241403 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 = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004262751 at pt 72 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.24449 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650978 -0.665305 -0.312535 2 1 0 1.313460 -1.255758 -1.175024 3 1 0 2.038758 -1.256967 0.527884 4 6 0 1.650380 0.666506 -0.312769 5 1 0 2.037660 1.258815 0.527426 6 1 0 1.312296 1.256351 -1.175452 7 6 0 -1.230766 -0.722635 -0.274936 8 1 0 -1.795605 -1.197790 -1.095541 9 6 0 -1.231322 0.721765 -0.274868 10 1 0 -1.796577 1.196566 -1.095391 11 6 0 -0.513795 1.472672 0.572941 12 1 0 -0.432115 2.561236 0.459535 13 1 0 -0.009457 1.061634 1.458183 14 6 0 -0.512718 -1.473071 0.572847 15 1 0 -0.008759 -1.061731 1.458165 16 1 0 -0.430193 -2.561561 0.459343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098381 0.000000 3 H 1.098518 1.850933 0.000000 4 C 1.331811 2.133564 2.134780 0.000000 5 H 2.134782 3.121838 2.515782 1.098519 0.000000 6 H 2.133563 2.512109 3.121837 1.098380 1.850933 7 C 2.882559 2.750903 3.408786 3.198773 3.905450 8 H 3.574293 3.110621 4.164294 3.995390 4.833513 9 C 3.198911 3.346161 3.905536 2.882481 3.408569 10 H 3.995630 3.961385 4.833698 3.574209 4.163987 11 C 3.168793 3.720023 3.737443 2.473467 2.560807 12 H 3.917388 4.504249 4.548468 2.919459 2.792973 13 H 2.979060 3.748892 3.230565 2.459158 2.257405 14 C 2.473452 2.537164 2.561006 3.168769 3.737605 15 H 2.459118 2.952896 2.257403 2.979221 3.230950 16 H 2.919393 2.723345 2.793275 3.917316 4.548649 6 7 8 9 10 6 H 0.000000 7 C 3.345815 0.000000 8 H 3.960838 1.103724 0.000000 9 C 2.750786 1.444400 2.162547 0.000000 10 H 3.110478 2.162549 2.394356 1.103724 0.000000 11 C 2.537376 2.460145 3.399740 1.340703 2.122521 12 H 2.723761 3.458482 4.290413 2.135822 2.478281 13 H 2.953130 2.771085 3.849263 2.147541 3.119735 14 C 3.719807 1.340703 2.122521 2.460146 3.399746 15 H 3.748950 2.147540 3.119734 2.771087 3.849265 16 H 4.503918 2.135822 2.478282 3.458483 4.290422 11 12 13 14 15 11 C 0.000000 12 H 1.097500 0.000000 13 H 1.098619 1.850607 0.000000 14 C 2.945743 4.036703 2.731633 0.000000 15 H 2.731644 3.781849 2.123364 1.098619 0.000000 16 H 4.036698 5.122798 3.781831 1.097500 1.850607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1503976 3.3844322 2.2212893 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8474657720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000522 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.881753046535E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.34D-06 Max=4.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.62D-08 Max=7.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009360318 0.000149305 -0.003247680 2 1 0.000429359 -0.000000520 -0.000094525 3 1 0.000627221 -0.000014046 -0.000222610 4 6 0.009360374 -0.000141544 -0.003247420 5 1 0.000626895 0.000014559 -0.000222470 6 1 0.000429659 0.000000934 -0.000094651 7 6 -0.001026875 -0.000266698 0.000195019 8 1 -0.000138960 0.000094875 -0.000023109 9 6 -0.001026213 0.000265734 0.000194335 10 1 -0.000138719 -0.000095012 -0.000023252 11 6 -0.007760803 0.002872025 0.002939437 12 1 -0.001396104 0.000244221 0.000575684 13 1 -0.000095423 0.000299831 -0.000121870 14 6 -0.007759535 -0.002878401 0.002939412 15 1 -0.000095090 -0.000299908 -0.000121970 16 1 -0.001396105 -0.000245354 0.000575671 ------------------------------------------------------------------- Cartesian Forces: Max 0.009360374 RMS 0.002735516 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 = 0.000000531 at pt 68 Maximum DWI gradient std dev = 0.004767011 at pt 72 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.49394 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.668396 -0.664939 -0.318413 2 1 0 1.323120 -1.256018 -1.177324 3 1 0 2.052935 -1.257257 0.522914 4 6 0 1.667798 0.666155 -0.318647 5 1 0 2.051830 1.259117 0.522459 6 1 0 1.321961 1.256620 -1.177754 7 6 0 -1.232922 -0.723117 -0.274528 8 1 0 -1.799205 -1.195802 -1.095832 9 6 0 -1.233476 0.722245 -0.274461 10 1 0 -1.800172 1.194574 -1.095686 11 6 0 -0.528065 1.477694 0.578178 12 1 0 -0.462609 2.568095 0.471734 13 1 0 -0.011037 1.067615 1.456329 14 6 0 -0.526986 -1.478105 0.578084 15 1 0 -0.010332 -1.067713 1.456309 16 1 0 -0.460686 -2.568445 0.471542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098325 0.000000 3 H 1.098428 1.850254 0.000000 4 C 1.331093 2.133278 2.134495 0.000000 5 H 2.134497 3.121887 2.516374 1.098428 0.000000 6 H 2.133277 2.512638 3.121886 1.098324 1.850253 7 C 2.902233 2.762675 3.423167 3.216551 3.918422 8 H 3.593112 3.123968 4.178887 4.011360 4.845200 9 C 3.216687 3.356318 3.918512 2.902153 3.422945 10 H 4.011596 3.970770 4.845386 3.593025 4.178574 11 C 3.196747 3.739232 3.760927 2.506932 2.589738 12 H 3.951964 4.531231 4.578634 2.963227 2.835207 13 H 2.995320 3.757042 3.245962 2.475923 2.272489 14 C 2.506919 2.560013 2.589943 3.196725 3.761086 15 H 2.475882 2.957968 2.272492 2.995478 3.246340 16 H 2.963166 2.761012 2.835515 3.951895 4.578816 6 7 8 9 10 6 H 0.000000 7 C 3.355980 0.000000 8 H 3.970235 1.103924 0.000000 9 C 2.762563 1.445362 2.161852 0.000000 10 H 3.123828 2.161853 2.390375 1.103924 0.000000 11 C 2.560228 2.463230 3.400836 1.339889 2.121375 12 H 2.761425 3.461555 4.290765 2.134995 2.476376 13 H 2.958208 2.774092 3.851509 2.146921 3.119279 14 C 3.739023 1.339888 2.121375 2.463230 3.400841 15 H 3.757102 2.146921 3.119279 2.774094 3.851512 16 H 4.530908 2.134995 2.476377 3.461555 4.290773 11 12 13 14 15 11 C 0.000000 12 H 1.097537 0.000000 13 H 1.098468 1.850617 0.000000 14 C 2.955799 4.048109 2.741934 0.000000 15 H 2.741944 3.793815 2.135327 1.098468 0.000000 16 H 4.048105 5.136540 3.793800 1.097537 1.850617 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1304280 3.3317209 2.1954639 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5424332354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000482 0.000000 0.000114 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.868064515575E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.00D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.01D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.35D-05 Max=3.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.34D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.13D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=1.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007999914 0.000101347 -0.002651342 2 1 0.000407304 0.000002184 -0.000089611 3 1 0.000588284 -0.000007499 -0.000194765 4 6 0.008000007 -0.000094739 -0.002651180 5 1 0.000588052 0.000007978 -0.000194662 6 1 0.000407533 -0.000001802 -0.000089711 7 6 -0.001115110 -0.000177628 0.000216589 8 1 -0.000158948 0.000075639 0.000004850 9 6 -0.001114482 0.000176620 0.000216014 10 1 -0.000158724 -0.000075787 0.000004717 11 6 -0.006448466 0.002253017 0.002343681 12 1 -0.001172291 0.000160322 0.000471864 13 1 -0.000101802 0.000259965 -0.000100913 14 6 -0.006447426 -0.002258305 0.002343615 15 1 -0.000101508 -0.000260050 -0.000101017 16 1 -0.001172335 -0.000161262 0.000471869 ------------------------------------------------------------------- Cartesian Forces: Max 0.008000007 RMS 0.002298693 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 = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005451129 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74339 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.686111 -0.664628 -0.324091 2 1 0 1.333872 -1.256206 -1.179769 3 1 0 2.068551 -1.257420 0.517767 4 6 0 1.685514 0.665858 -0.324325 5 1 0 2.067441 1.259292 0.517314 6 1 0 1.332720 1.256817 -1.180202 7 6 0 -1.235720 -0.723500 -0.273991 8 1 0 -1.803894 -1.193936 -1.095537 9 6 0 -1.236273 0.722626 -0.273925 10 1 0 -1.804855 1.192703 -1.095394 11 6 0 -0.542112 1.482297 0.583102 12 1 0 -0.492619 2.574209 0.483383 13 1 0 -0.013096 1.073584 1.454558 14 6 0 -0.541031 -1.482719 0.583008 15 1 0 -0.012383 -1.073683 1.454537 16 1 0 -0.490696 -2.574584 0.483191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098282 0.000000 3 H 1.098356 1.849698 0.000000 4 C 1.330486 2.133019 2.134206 0.000000 5 H 2.134208 3.121850 2.516712 1.098357 0.000000 6 H 2.133017 2.513024 3.121848 1.098282 1.849698 7 C 2.922854 2.776151 3.439500 3.235191 3.933002 8 H 3.613231 3.139515 4.195547 4.028594 4.858688 9 C 3.235324 3.367785 3.933093 2.922774 3.439273 10 H 4.028825 3.981945 4.858875 3.613141 4.195228 11 C 3.224479 3.758514 3.784954 2.540141 2.619891 12 H 3.986094 4.557875 4.608921 3.006403 2.878205 13 H 3.012022 3.765890 3.262577 2.493179 2.289443 14 C 2.540131 2.583399 2.620102 3.224459 3.785111 15 H 2.493136 2.963999 2.289451 3.012177 3.262948 16 H 3.006348 2.798680 2.878518 3.986030 4.609104 6 7 8 9 10 6 H 0.000000 7 C 3.367456 0.000000 8 H 3.981420 1.104115 0.000000 9 C 2.776045 1.446125 2.161122 0.000000 10 H 3.139376 2.161123 2.386639 1.104115 0.000000 11 C 2.583617 2.466017 3.401785 1.339199 2.120314 12 H 2.799089 3.464202 4.290844 2.134221 2.474481 13 H 2.964246 2.777085 3.853776 2.146390 3.118789 14 C 3.758312 1.339199 2.120314 2.466017 3.401789 15 H 3.765950 2.146390 3.118789 2.777087 3.853779 16 H 4.557560 2.134221 2.474481 3.464203 4.290850 11 12 13 14 15 11 C 0.000000 12 H 1.097573 0.000000 13 H 1.098336 1.850676 0.000000 14 C 2.965016 4.058440 2.751908 0.000000 15 H 2.751917 3.805376 2.147267 1.098336 0.000000 16 H 4.058436 5.148793 3.805362 1.097573 1.850675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1124820 3.2785385 2.1695192 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2362665590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000423 0.000000 0.000107 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856554211908E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.90D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.38D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.14D-07 Max=4.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.64D-08 Max=6.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.17D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006842866 0.000069026 -0.002142480 2 1 0.000376183 0.000003795 -0.000079178 3 1 0.000540659 -0.000003372 -0.000167057 4 6 0.006842960 -0.000063393 -0.002142396 5 1 0.000540498 0.000003811 -0.000166983 6 1 0.000376353 -0.000003450 -0.000079256 7 6 -0.001215838 -0.000117690 0.000241895 8 1 -0.000168744 0.000059628 0.000022274 9 6 -0.001215248 0.000116626 0.000241420 10 1 -0.000168540 -0.000059776 0.000022155 11 6 -0.005316316 0.001725521 0.001835473 12 1 -0.000954912 0.000096132 0.000373872 13 1 -0.000104840 0.000216920 -0.000084456 14 6 -0.005315509 -0.001729882 0.001835389 15 1 -0.000104591 -0.000217011 -0.000084559 16 1 -0.000954980 -0.000096886 0.000373888 ------------------------------------------------------------------- Cartesian Forces: Max 0.006842960 RMS 0.001927963 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 = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006079115 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.99283 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.704220 -0.664359 -0.329536 2 1 0 1.345617 -1.256338 -1.182248 3 1 0 2.085539 -1.257483 0.512524 4 6 0 1.703623 0.665604 -0.329769 5 1 0 2.084424 1.259370 0.512074 6 1 0 1.344470 1.256959 -1.182683 7 6 0 -1.239351 -0.723805 -0.273278 8 1 0 -1.809708 -1.192211 -1.094710 9 6 0 -1.239902 0.722929 -0.273213 10 1 0 -1.810663 1.190974 -1.094571 11 6 0 -0.555882 1.486418 0.587652 12 1 0 -0.521432 2.579490 0.494177 13 1 0 -0.015673 1.079315 1.452829 14 6 0 -0.554798 -1.486852 0.587558 15 1 0 -0.014953 -1.079417 1.452805 16 1 0 -0.519509 -2.579888 0.493984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098250 0.000000 3 H 1.098302 1.849254 0.000000 4 C 1.329963 2.132780 2.133913 0.000000 5 H 2.133915 3.121754 2.516854 1.098302 0.000000 6 H 2.132778 2.513297 3.121752 1.098250 1.849253 7 C 2.944709 2.791394 3.457917 3.254958 3.949335 8 H 3.634806 3.157191 4.214311 4.047235 4.874041 9 C 3.255088 3.380644 3.949427 2.944627 3.457686 10 H 4.047461 3.994887 4.874227 3.634713 4.213987 11 C 3.251943 3.777692 3.809429 2.573084 2.651128 12 H 4.019276 4.583650 4.638857 3.048396 2.921219 13 H 3.029068 3.775185 3.280228 2.510935 2.308213 14 C 2.573076 2.607092 2.651344 3.251926 3.809584 15 H 2.510890 2.970852 2.308225 3.029220 3.280592 16 H 3.048346 2.835532 2.921536 4.019217 4.639041 6 7 8 9 10 6 H 0.000000 7 C 3.380322 0.000000 8 H 3.994373 1.104293 0.000000 9 C 2.791291 1.446734 2.160393 0.000000 10 H 3.157053 2.160393 2.383185 1.104293 0.000000 11 C 2.607312 2.468485 3.402570 1.338615 2.119348 12 H 2.835936 3.466433 4.290681 2.133520 2.472693 13 H 2.971106 2.779942 3.855950 2.145920 3.118286 14 C 3.777496 1.338615 2.119348 2.468486 3.402573 15 H 3.775246 2.145920 3.118286 2.779944 3.855953 16 H 4.583343 2.133520 2.472693 3.466433 4.290686 11 12 13 14 15 11 C 0.000000 12 H 1.097602 0.000000 13 H 1.098221 1.850765 0.000000 14 C 2.973270 4.067551 2.761261 0.000000 15 H 2.761269 3.816162 2.158732 1.098221 0.000000 16 H 4.067548 5.159379 3.816151 1.097602 1.850765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0967931 3.2247620 2.1434074 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9294102613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000345 0.000000 0.000091 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.846907184287E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.88D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.12D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.04D-07 Max=3.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.55D-08 Max=6.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005869242 0.000046513 -0.001713582 2 1 0.000342093 0.000004637 -0.000066277 3 1 0.000490837 -0.000000960 -0.000141344 4 6 0.005869317 -0.000041696 -0.001713559 5 1 0.000490729 0.000001361 -0.000141295 6 1 0.000342216 -0.000004331 -0.000066340 7 6 -0.001317135 -0.000076203 0.000265454 8 1 -0.000172717 0.000046089 0.000033049 9 6 -0.001316584 0.000075082 0.000265066 10 1 -0.000172535 -0.000046233 0.000032943 11 6 -0.004350928 0.001284596 0.001407393 12 1 -0.000757482 0.000051842 0.000286675 13 1 -0.000104681 0.000173978 -0.000071040 14 6 -0.004350335 -0.001288172 0.001407301 15 1 -0.000104473 -0.000174072 -0.000071142 16 1 -0.000757565 -0.000052432 0.000286700 ------------------------------------------------------------------- Cartesian Forces: Max 0.005869317 RMS 0.001618650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006458886 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.24224 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.722780 -0.664123 -0.334699 2 1 0 1.358274 -1.256427 -1.184650 3 1 0 2.103837 -1.257473 0.507268 4 6 0 1.722184 0.665384 -0.334932 5 1 0 2.102718 1.259374 0.506819 6 1 0 1.357132 1.257059 -1.185087 7 6 0 -1.243999 -0.724050 -0.272349 8 1 0 -1.816739 -1.190661 -1.093361 9 6 0 -1.244548 0.723169 -0.272285 10 1 0 -1.817687 1.189417 -1.093226 11 6 0 -0.569280 1.489996 0.591751 12 1 0 -0.548425 2.583896 0.503860 13 1 0 -0.018755 1.084580 1.451076 14 6 0 -0.568195 -1.490440 0.591656 15 1 0 -0.018027 -1.084684 1.451050 16 1 0 -0.546503 -2.584317 0.503668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098229 0.000000 3 H 1.098260 1.848906 0.000000 4 C 1.329508 2.132559 2.133621 0.000000 5 H 2.133623 3.121621 2.516847 1.098260 0.000000 6 H 2.132558 2.513486 3.121619 1.098228 1.848905 7 C 2.968039 2.808477 3.478555 3.276077 3.967567 8 H 3.658006 3.177007 4.235256 4.067443 4.891359 9 C 3.276204 3.394981 3.967661 2.967956 3.478321 10 H 4.067663 4.009644 4.891544 3.657909 4.234928 11 C 3.279036 3.796565 3.834224 2.605673 2.683277 12 H 4.051072 4.608107 4.668042 3.088676 2.963600 13 H 3.046293 3.784651 3.298694 2.529114 2.328696 14 C 2.605667 2.630839 2.683496 3.279021 3.834378 15 H 2.529067 2.978358 2.328710 3.046441 3.299052 16 H 3.088632 2.870869 2.963922 4.051018 4.668227 6 7 8 9 10 6 H 0.000000 7 C 3.394667 0.000000 8 H 4.009140 1.104454 0.000000 9 C 2.808377 1.447220 2.159702 0.000000 10 H 3.176867 2.159703 2.380078 1.104454 0.000000 11 C 2.631059 2.470610 3.403186 1.338122 2.118493 12 H 2.871268 3.468261 4.290340 2.132907 2.471089 13 H 2.978619 2.782546 3.857931 2.145498 3.117791 14 C 3.796373 1.338121 2.118493 2.470611 3.403189 15 H 3.784711 2.145499 3.117791 2.782548 3.857933 16 H 4.607807 2.132907 2.471088 3.468261 4.290343 11 12 13 14 15 11 C 0.000000 12 H 1.097624 0.000000 13 H 1.098125 1.850869 0.000000 14 C 2.980437 4.075330 2.769696 0.000000 15 H 2.769702 3.825830 2.169265 1.098125 0.000000 16 H 4.075328 5.168213 3.825821 1.097624 1.850869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0835978 3.1703857 2.1171206 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6226296822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000251 0.000000 0.000069 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.838814700283E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.69D-05 Max=3.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.96D-07 Max=3.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.48D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005057331 0.000030580 -0.001356495 2 1 0.000308432 0.000004937 -0.000052782 3 1 0.000442576 0.000000369 -0.000118513 4 6 0.005057382 -0.000026441 -0.001356520 5 1 0.000442507 -0.000000005 -0.000118482 6 1 0.000308517 -0.000004667 -0.000052832 7 6 -0.001406189 -0.000046830 0.000283339 8 1 -0.000174353 0.000034683 0.000040379 9 6 -0.001405683 0.000045662 0.000283026 10 1 -0.000174192 -0.000034822 0.000040285 11 6 -0.003539761 0.000926352 0.001052155 12 1 -0.000588337 0.000024722 0.000213385 13 1 -0.000100309 0.000133886 -0.000061164 14 6 -0.003539358 -0.000929273 0.001052070 15 1 -0.000100140 -0.000133981 -0.000061262 16 1 -0.000588423 -0.000025172 0.000213412 ------------------------------------------------------------------- Cartesian Forces: Max 0.005057382 RMS 0.001365317 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 = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006478437 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.49163 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741792 -0.663917 -0.339516 2 1 0 1.371743 -1.256485 -1.186866 3 1 0 2.123353 -1.257408 0.502083 4 6 0 1.741196 0.665193 -0.339750 5 1 0 2.122231 1.259325 0.501635 6 1 0 1.370604 1.257129 -1.187304 7 6 0 -1.249807 -0.724246 -0.271175 8 1 0 -1.825134 -1.189319 -1.091440 9 6 0 -1.250355 0.723361 -0.271113 10 1 0 -1.826074 1.188069 -1.091309 11 6 0 -0.582184 1.492984 0.595310 12 1 0 -0.573139 2.587439 0.512264 13 1 0 -0.022217 1.089174 1.449175 14 6 0 -0.581098 -1.493439 0.595215 15 1 0 -0.021482 -1.089281 1.449146 16 1 0 -0.571220 -2.587879 0.512073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098214 0.000000 3 H 1.098230 1.848639 0.000000 4 C 1.329110 2.132357 2.133336 0.000000 5 H 2.133338 3.121469 2.516733 1.098230 0.000000 6 H 2.132356 2.513614 3.121467 1.098214 1.848639 7 C 2.992987 2.827418 3.501485 3.298688 3.987785 8 H 3.682987 3.199006 4.258462 4.089371 4.910747 9 C 3.298812 3.410834 3.987879 2.992903 3.501247 10 H 4.089586 4.026290 4.910929 3.682886 4.258128 11 C 3.305599 3.814913 3.859180 2.637739 2.716106 12 H 4.081145 4.630913 4.696170 3.126836 3.004832 13 H 3.063409 3.793937 3.317665 2.547477 2.350625 14 C 2.637735 2.654345 2.716328 3.305586 3.859333 15 H 2.547426 2.986233 2.350640 3.063553 3.318016 16 H 3.126797 2.904154 3.005158 4.081096 4.696357 6 7 8 9 10 6 H 0.000000 7 C 3.410527 0.000000 8 H 4.025797 1.104594 0.000000 9 C 2.827320 1.447607 2.159086 0.000000 10 H 3.198864 2.159086 2.377389 1.104594 0.000000 11 C 2.654567 2.472373 3.403645 1.337708 2.117763 12 H 2.904547 3.469714 4.289902 2.132390 2.469722 13 H 2.986500 2.784794 3.859633 2.145119 3.117329 14 C 3.814726 1.337708 2.117763 2.472373 3.403647 15 H 3.793997 2.145119 3.117329 2.784796 3.859635 16 H 4.630621 2.132390 2.469721 3.469714 4.289904 11 12 13 14 15 11 C 0.000000 12 H 1.097639 0.000000 13 H 1.098048 1.850977 0.000000 14 C 2.986422 4.081728 2.776956 0.000000 15 H 2.776961 3.834102 2.178456 1.098048 0.000000 16 H 4.081726 5.175318 3.834096 1.097639 1.850976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0730868 3.1155770 2.0907076 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3172358764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000147 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.831986158466E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.88D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.53D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.90D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.42D-08 Max=5.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004386127 0.000019277 -0.001063328 2 1 0.000276896 0.000004891 -0.000039784 3 1 0.000398081 0.000001092 -0.000098960 4 6 0.004386150 -0.000015698 -0.001063387 5 1 0.000398037 -0.000000762 -0.000098944 6 1 0.000276953 -0.000004653 -0.000039825 7 6 -0.001472970 -0.000026082 0.000294306 8 1 -0.000175626 0.000025389 0.000046409 9 6 -0.001472504 0.000024883 0.000294047 10 1 -0.000175485 -0.000025524 0.000046325 11 6 -0.002870562 0.000646405 0.000762315 12 1 -0.000451044 0.000010222 0.000155064 13 1 -0.000091375 0.000099033 -0.000055735 14 6 -0.002870310 -0.000648786 0.000762233 15 1 -0.000091240 -0.000099125 -0.000055827 16 1 -0.000451128 -0.000010562 0.000155092 ------------------------------------------------------------------- Cartesian Forces: Max 0.004386150 RMS 0.001161793 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 = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006157134 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.74099 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.761194 -0.663735 -0.343922 2 1 0 1.385879 -1.256523 -1.188788 3 1 0 2.143950 -1.257305 0.497051 4 6 0 1.760598 0.665027 -0.344156 5 1 0 2.142826 1.259240 0.496604 6 1 0 1.384743 1.257179 -1.189228 7 6 0 -1.256845 -0.724403 -0.269744 8 1 0 -1.835052 -1.188211 -1.088857 9 6 0 -1.257391 0.723512 -0.269683 10 1 0 -1.835985 1.186953 -1.088730 11 6 0 -0.594468 1.495373 0.598248 12 1 0 -0.595343 2.590181 0.519326 13 1 0 -0.025809 1.092966 1.446940 14 6 0 -0.593381 -1.495838 0.598152 15 1 0 -0.025068 -1.093076 1.446907 16 1 0 -0.593426 -2.590640 0.519136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098206 0.000000 3 H 1.098209 1.848438 0.000000 4 C 1.328762 2.132176 2.133062 0.000000 5 H 2.133063 3.121310 2.516546 1.098210 0.000000 6 H 2.132174 2.513703 3.121308 1.098206 1.848438 7 C 3.019561 2.848120 3.526666 3.322803 4.009974 8 H 3.709851 3.223205 4.283963 4.113122 4.932263 9 C 3.322924 3.428144 4.010068 3.019475 3.526425 10 H 4.113330 4.044873 4.932442 3.709745 4.283625 11 C 3.331453 3.832520 3.884124 2.669071 2.749340 12 H 4.109311 4.651884 4.723068 3.162638 3.044583 13 H 3.080028 3.802635 3.336754 2.565621 2.373556 14 C 2.669069 2.677293 2.749564 3.331442 3.884276 15 H 2.565568 2.994056 2.373571 3.080169 3.337099 16 H 3.162605 2.935050 3.044914 4.109267 4.723257 6 7 8 9 10 6 H 0.000000 7 C 3.427843 0.000000 8 H 4.044390 1.104711 0.000000 9 C 2.848023 1.447915 2.158569 0.000000 10 H 3.223061 2.158570 2.375164 1.104711 0.000000 11 C 2.677515 2.473775 3.403968 1.337364 2.117164 12 H 2.935437 3.470833 4.289449 2.131970 2.468620 13 H 2.994329 2.786626 3.861010 2.144781 3.116920 14 C 3.832337 1.337364 2.117164 2.473775 3.403969 15 H 3.802693 2.144782 3.116921 2.786628 3.861012 16 H 4.651598 2.131970 2.468620 3.470833 4.289451 11 12 13 14 15 11 C 0.000000 12 H 1.097649 0.000000 13 H 1.097990 1.851078 0.000000 14 C 2.991212 4.086780 2.782892 0.000000 15 H 2.782896 3.840834 2.186043 1.097990 0.000000 16 H 4.086779 5.180821 3.840828 1.097649 1.851077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653386 3.0606776 2.0642697 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0149988925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000040 0.000000 0.000023 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826160730414E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.60D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.59D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.37D-08 Max=5.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.80D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003835830 0.000011285 -0.000826388 2 1 0.000248176 0.000004678 -0.000027851 3 1 0.000358594 0.000001520 -0.000082808 4 6 0.003835836 -0.000008164 -0.000826473 5 1 0.000358567 -0.000001221 -0.000082802 6 1 0.000248214 -0.000004470 -0.000027886 7 6 -0.001512466 -0.000012117 0.000299710 8 1 -0.000177021 0.000018266 0.000052241 9 6 -0.001512040 0.000010905 0.000299494 10 1 -0.000176899 -0.000018398 0.000052166 11 6 -0.002329798 0.000437808 0.000529630 12 1 -0.000344863 0.000003471 0.000110755 13 1 -0.000078817 0.000071071 -0.000055018 14 6 -0.002329660 -0.000439753 0.000529554 15 1 -0.000078713 -0.000071155 -0.000055105 16 1 -0.000344939 -0.000003726 0.000110781 ------------------------------------------------------------------- Cartesian Forces: Max 0.003835836 RMS 0.001001080 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 = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005653764 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.99034 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780880 -0.663575 -0.347863 2 1 0 1.400491 -1.256550 -1.190320 3 1 0 2.165467 -1.257179 0.492234 4 6 0 1.780284 0.664883 -0.348097 5 1 0 2.164341 1.259131 0.491787 6 1 0 1.399357 1.257217 -1.190763 7 6 0 -1.265092 -0.724529 -0.268054 8 1 0 -1.846615 -1.187333 -1.085513 9 6 0 -1.265635 0.723631 -0.267994 10 1 0 -1.847540 1.186067 -1.085390 11 6 0 -0.606031 1.497206 0.600503 12 1 0 -0.615049 2.592232 0.525076 13 1 0 -0.029209 1.095935 1.444156 14 6 0 -0.604944 -1.497681 0.600407 15 1 0 -0.028461 -1.096048 1.444120 16 1 0 -0.613136 -2.592707 0.524887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098203 0.000000 3 H 1.098196 1.848291 0.000000 4 C 1.328459 2.132015 2.132803 0.000000 5 H 2.132804 3.121154 2.516311 1.098196 0.000000 6 H 2.132014 2.513767 3.121152 1.098203 1.848290 7 C 3.047627 2.870357 3.553940 3.348311 4.034015 8 H 3.738605 3.249534 4.311724 4.138706 4.955888 9 C 3.348429 3.446742 4.034107 3.047539 3.553697 10 H 4.138907 4.065353 4.956065 3.738494 4.311382 11 C 3.356445 3.849202 3.908909 2.699464 2.782707 12 H 4.135551 4.670986 4.748717 3.196048 3.082738 13 H 3.095744 3.810340 3.355578 2.583069 2.396936 14 C 2.699464 2.699373 2.782934 3.356436 3.909060 15 H 2.583011 3.001323 2.396950 3.095881 3.355918 16 H 3.196021 2.963434 3.083073 4.135512 4.748908 6 7 8 9 10 6 H 0.000000 7 C 3.446447 0.000000 8 H 4.064879 1.104806 0.000000 9 C 2.870261 1.448160 2.158161 0.000000 10 H 3.249385 2.158162 2.373401 1.104806 0.000000 11 C 2.699594 2.474846 3.404181 1.337080 2.116692 12 H 2.963815 3.471673 4.289040 2.131640 2.467779 13 H 3.001601 2.788039 3.862060 2.144485 3.116577 14 C 3.849023 1.337080 2.116692 2.474846 3.404182 15 H 3.810397 2.144486 3.116578 2.788040 3.862061 16 H 4.670706 2.131640 2.467779 3.471673 4.289041 11 12 13 14 15 11 C 0.000000 12 H 1.097657 0.000000 13 H 1.097950 1.851168 0.000000 14 C 2.994888 4.090619 2.787513 0.000000 15 H 2.787516 3.846055 2.191983 1.097950 0.000000 16 H 4.090619 5.184939 3.846051 1.097657 1.851168 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0602743 3.0061376 2.0379358 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7177873797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000059 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.821116674275E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.32D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.84D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003387594 0.000005624 -0.000637846 2 1 0.000222429 0.000004452 -0.000017183 3 1 0.000324633 0.000001842 -0.000069962 4 6 0.003387593 -0.000002876 -0.000637952 5 1 0.000324617 -0.000001569 -0.000069964 6 1 0.000222454 -0.000004269 -0.000017215 7 6 -0.001525076 -0.000003782 0.000302181 8 1 -0.000178094 0.000013260 0.000058241 9 6 -0.001524693 0.000002573 0.000302001 10 1 -0.000177989 -0.000013389 0.000058173 11 6 -0.001901457 0.000290103 0.000345062 12 1 -0.000265823 0.000000643 0.000078090 13 1 -0.000064490 0.000050467 -0.000058325 14 6 -0.001901398 -0.000291699 0.000344991 15 1 -0.000064408 -0.000050541 -0.000058405 16 1 -0.000265890 -0.000000839 0.000078112 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387594 RMS 0.000875609 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 = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005184354 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 4.23970 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.800722 -0.663435 -0.351308 2 1 0 1.415354 -1.256570 -1.191387 3 1 0 2.187741 -1.257039 0.487661 4 6 0 1.800126 0.664759 -0.351543 5 1 0 2.186613 1.259010 0.487214 6 1 0 1.414222 1.257249 -1.191832 7 6 0 -1.274446 -0.724631 -0.266111 8 1 0 -1.859855 -1.186661 -1.081333 9 6 0 -1.274987 0.723726 -0.266052 10 1 0 -1.860773 1.185385 -1.081214 11 6 0 -0.616822 1.498570 0.602046 12 1 0 -0.632467 2.593729 0.529603 13 1 0 -0.032104 1.098168 1.440629 14 6 0 -0.615735 -1.499054 0.601949 15 1 0 -0.031350 -1.098284 1.440589 16 1 0 -0.630558 -2.594218 0.529415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098204 0.000000 3 H 1.098189 1.848185 0.000000 4 C 1.328194 2.131876 2.132561 0.000000 5 H 2.132563 3.121007 2.516049 1.098189 0.000000 6 H 2.131874 2.513819 3.121005 1.098204 1.848184 7 C 3.076956 2.893807 3.583067 3.375011 4.059712 8 H 3.769155 3.277804 4.341628 4.166031 4.981521 9 C 3.375125 3.466375 4.059803 3.076867 3.582822 10 H 4.166226 4.087578 4.981693 3.769039 4.341281 11 C 3.380484 3.864834 3.933451 2.728775 2.815994 12 H 4.159992 4.688303 4.773233 3.227206 3.119373 13 H 3.110231 3.816731 3.373849 2.599383 2.420243 14 C 2.728777 2.720327 2.816223 3.380476 3.933603 15 H 2.599323 3.007542 2.420256 3.110364 3.374184 16 H 3.227185 2.989351 3.119712 4.159958 4.773427 6 7 8 9 10 6 H 0.000000 7 C 3.466085 0.000000 8 H 4.087113 1.104881 0.000000 9 C 2.893711 1.448357 2.157853 0.000000 10 H 3.277651 2.157854 2.372046 1.104881 0.000000 11 C 2.720547 2.475639 3.404315 1.336847 2.116332 12 H 2.989725 3.472292 4.288700 2.131387 2.467164 13 H 3.007826 2.789081 3.862824 2.144231 3.116300 14 C 3.864658 1.336847 2.116332 2.475639 3.404316 15 H 3.816786 2.144232 3.116301 2.789082 3.862825 16 H 4.688029 2.131387 2.467164 3.472292 4.288700 11 12 13 14 15 11 C 0.000000 12 H 1.097664 0.000000 13 H 1.097925 1.851246 0.000000 14 C 2.997624 4.093456 2.790980 0.000000 15 H 2.790982 3.849961 2.196452 1.097925 0.000000 16 H 4.093456 5.187948 3.849958 1.097664 1.851245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0576641 2.9524149 2.0118308 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4271568488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000145 0.000000 -0.000012 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.816675469941E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.29D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003023485 0.000001541 -0.000489678 2 1 0.000199546 0.000004325 -0.000007738 3 1 0.000296127 0.000002163 -0.000060157 4 6 0.003023482 0.000000904 -0.000489800 5 1 0.000296119 -0.000001914 -0.000060165 6 1 0.000199564 -0.000004164 -0.000007767 7 6 -0.001515191 -0.000000026 0.000303997 8 1 -0.000178170 0.000010122 0.000064392 9 6 -0.001514848 -0.000001165 0.000303846 10 1 -0.000178080 -0.000010249 0.000064330 11 6 -0.001567316 0.000190265 0.000199538 12 1 -0.000208367 -0.000000509 0.000054242 13 1 -0.000050341 0.000036509 -0.000064347 14 6 -0.001567306 -0.000191587 0.000199468 15 1 -0.000050277 -0.000036572 -0.000064421 16 1 -0.000208426 0.000000357 0.000054261 ------------------------------------------------------------------- Cartesian Forces: Max 0.003023485 RMS 0.000777904 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 = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004919658 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.48906 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.820604 -0.663311 -0.354257 2 1 0 1.430245 -1.256587 -1.191934 3 1 0 2.210639 -1.256893 0.483327 4 6 0 1.820008 0.664651 -0.354493 5 1 0 2.209509 1.258884 0.482879 6 1 0 1.429115 1.257277 -1.192381 7 6 0 -1.284759 -0.724714 -0.263927 8 1 0 -1.874711 -1.186151 -1.076286 9 6 0 -1.285298 0.723801 -0.263869 10 1 0 -1.875622 1.184864 -1.076171 11 6 0 -0.626840 1.499572 0.602882 12 1 0 -0.647910 2.594814 0.533018 13 1 0 -0.034263 1.099819 1.436225 14 6 0 -0.625753 -1.500064 0.602784 15 1 0 -0.033503 -1.099938 1.436182 16 1 0 -0.646004 -2.595316 0.532831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098207 0.000000 3 H 1.098187 1.848111 0.000000 4 C 1.327963 2.131755 2.132339 0.000000 5 H 2.132340 3.120872 2.515777 1.098187 0.000000 6 H 2.131754 2.513864 3.120870 1.098207 1.848111 7 C 3.107284 2.918104 3.613780 3.402664 4.086844 8 H 3.801321 3.307729 4.373498 4.194927 5.008997 9 C 3.402776 3.486749 4.086934 3.107192 3.613534 10 H 4.195116 4.111306 5.009165 3.801200 4.373146 11 C 3.403551 3.879352 3.957737 2.756941 2.849072 12 H 4.182846 4.703986 4.796813 3.256351 3.154690 13 H 3.123298 3.821604 3.391415 2.614262 2.443089 14 C 2.756945 2.739968 2.849302 3.403545 3.957889 15 H 2.614198 3.012323 2.443101 3.123427 3.391745 16 H 3.256336 3.012943 3.155033 4.182816 4.797010 6 7 8 9 10 6 H 0.000000 7 C 3.486464 0.000000 8 H 4.110850 1.104941 0.000000 9 C 2.918008 1.448516 2.157625 0.000000 10 H 3.307572 2.157625 2.371015 1.104941 0.000000 11 C 2.740187 2.476220 3.404394 1.336654 2.116061 12 H 3.013310 3.472747 4.288426 2.131193 2.466724 13 H 3.012613 2.789836 3.863370 2.144015 3.116082 14 C 3.879179 1.336654 2.116061 2.476220 3.404394 15 H 3.821656 2.144016 3.116083 2.789837 3.863371 16 H 4.703717 2.131193 2.466723 3.472747 4.288427 11 12 13 14 15 11 C 0.000000 12 H 1.097670 0.000000 13 H 1.097912 1.851312 0.000000 14 C 2.999636 4.095532 2.793542 0.000000 15 H 2.793544 3.852842 2.199757 1.097912 0.000000 16 H 4.095532 5.190131 3.852840 1.097671 1.851312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571859 2.8998886 1.9860550 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1441243550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000216 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.812699925126E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.13D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.26D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002726969 -0.000001534 -0.000374038 2 1 0.000179289 0.000004362 0.000000670 3 1 0.000272579 0.000002549 -0.000053032 4 6 0.002726971 0.000003731 -0.000374171 5 1 0.000272577 -0.000002320 -0.000053044 6 1 0.000179302 -0.000004220 0.000000642 7 6 -0.001488868 0.000000293 0.000306235 8 1 -0.000176826 0.000008463 0.000070530 9 6 -0.001488566 -0.000001458 0.000306108 10 1 -0.000176751 -0.000008587 0.000070473 11 6 -0.001308652 0.000124968 0.000084893 12 1 -0.000166908 -0.000001007 0.000036708 13 1 -0.000037769 0.000027764 -0.000071725 14 6 -0.001308670 -0.000126074 0.000084824 15 1 -0.000037719 -0.000027817 -0.000071794 16 1 -0.000166958 0.000000885 0.000036722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726971 RMS 0.000701310 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 = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005074414 at pt 17 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.73844 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.840433 -0.663202 -0.356730 2 1 0 1.444957 -1.256601 -1.191924 3 1 0 2.234069 -1.256748 0.479195 4 6 0 1.839838 0.664558 -0.356967 5 1 0 2.232940 1.258758 0.478745 6 1 0 1.443828 1.257303 -1.192373 7 6 0 -1.295870 -0.724783 -0.261515 8 1 0 -1.891047 -1.185759 -1.070383 9 6 0 -1.296408 0.723861 -0.261457 10 1 0 -1.891950 1.184460 -1.070271 11 6 0 -0.636123 1.500318 0.603040 12 1 0 -0.661706 2.595612 0.535439 13 1 0 -0.035559 1.101058 1.430881 14 6 0 -0.635036 -1.500818 0.602942 15 1 0 -0.034795 -1.101179 1.430834 16 1 0 -0.659804 -2.596125 0.535253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098214 0.000000 3 H 1.098188 1.848063 0.000000 4 C 1.327760 2.131651 2.132136 0.000000 5 H 2.132137 3.120751 2.515506 1.098188 0.000000 6 H 2.131650 2.513905 3.120749 1.098213 1.848063 7 C 3.138353 2.942894 3.645835 3.431041 4.115206 8 H 3.834881 3.338968 4.407132 4.225179 5.038127 9 C 3.431150 3.507575 4.115294 3.138259 3.645587 10 H 4.225361 4.136245 5.038291 3.834754 4.406777 11 C 3.425683 3.892736 3.981803 2.783970 2.881895 12 H 4.204347 4.718194 4.819684 3.283759 3.188944 13 H 3.134887 3.824865 3.408250 2.627555 2.465262 14 C 2.783976 2.758180 2.882126 3.425680 3.981956 15 H 2.627487 3.015407 2.465272 3.135013 3.408576 16 H 3.283750 3.034383 3.189291 4.204321 4.819884 6 7 8 9 10 6 H 0.000000 7 C 3.507294 0.000000 8 H 4.135798 1.104989 0.000000 9 C 2.942797 1.448645 2.157454 0.000000 10 H 3.338806 2.157454 2.370219 1.104989 0.000000 11 C 2.758398 2.476650 3.404437 1.336494 2.115854 12 H 3.034745 3.473085 4.288206 2.131042 2.466405 13 H 3.015702 2.790391 3.863766 2.143834 3.115911 14 C 3.892565 1.336494 2.115854 2.476650 3.404437 15 H 3.824915 2.143835 3.115912 2.790392 3.863767 16 H 4.717930 2.131041 2.466405 3.473085 4.288206 11 12 13 14 15 11 C 0.000000 12 H 1.097676 0.000000 13 H 1.097910 1.851369 0.000000 14 C 3.001136 4.097072 2.795463 0.000000 15 H 2.795465 3.854998 2.202237 1.097910 0.000000 16 H 4.097072 5.191737 3.854996 1.097676 1.851369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0585000 2.8488194 1.9606793 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8691865144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000272 0.000000 -0.000037 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.809088028744E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.45D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.23D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.54D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.50D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002483570 -0.000004024 -0.000283801 2 1 0.000161351 0.000004599 0.000008297 3 1 0.000253262 0.000003048 -0.000048204 4 6 0.002483580 0.000006018 -0.000283941 5 1 0.000253265 -0.000002835 -0.000048219 6 1 0.000161362 -0.000004471 0.000008270 7 6 -0.001451889 -0.000001727 0.000308941 8 1 -0.000174011 0.000007851 0.000076459 9 6 -0.001451629 0.000000595 0.000308836 10 1 -0.000173947 -0.000007972 0.000076407 11 6 -0.001108234 0.000082687 -0.000005663 12 1 -0.000136771 -0.000001241 0.000023624 13 1 -0.000027435 0.000022649 -0.000079423 14 6 -0.001108266 -0.000083624 -0.000005733 15 1 -0.000027394 -0.000022693 -0.000079487 16 1 -0.000136814 0.000001140 0.000023636 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483580 RMS 0.000640396 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 = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005725784 at pt 17 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 4.98785 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860144 -0.663105 -0.358761 2 1 0 1.459311 -1.256614 -1.191331 3 1 0 2.257985 -1.256607 0.475208 4 6 0 1.859549 0.664477 -0.358999 5 1 0 2.256855 1.258637 0.474757 6 1 0 1.458183 1.257326 -1.191783 7 6 0 -1.307628 -0.724841 -0.258889 8 1 0 -1.908687 -1.185447 -1.063663 9 6 0 -1.308163 0.723910 -0.258833 10 1 0 -1.909584 1.184135 -1.063555 11 6 0 -0.644732 1.500894 0.602567 12 1 0 -0.674150 2.596218 0.536974 13 1 0 -0.035958 1.102026 1.424586 14 6 0 -0.643645 -1.501401 0.602468 15 1 0 -0.035189 -1.102148 1.424536 16 1 0 -0.672252 -2.596742 0.536789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098222 0.000000 3 H 1.098192 1.848035 0.000000 4 C 1.327583 2.131562 2.131952 0.000000 5 H 2.131953 3.120643 2.515244 1.098192 0.000000 6 H 2.131561 2.513940 3.120641 1.098222 1.848034 7 C 3.169947 2.967858 3.679031 3.459947 4.144630 8 H 3.869602 3.371168 4.442336 4.256568 5.068730 9 C 3.460053 3.528589 4.144717 3.169852 3.678783 10 H 4.256745 4.162095 5.068890 3.869471 4.441978 11 C 3.446947 3.904986 4.005720 2.809915 2.914486 12 H 4.224710 4.731069 4.842055 3.309686 3.222388 13 H 3.145031 3.826491 3.424419 2.639237 2.486704 14 C 2.809922 2.774898 2.914718 3.446945 4.005874 15 H 2.639165 3.016645 2.486711 3.145154 3.424742 16 H 3.309681 3.053834 3.222739 4.224689 4.842258 6 7 8 9 10 6 H 0.000000 7 C 3.528312 0.000000 8 H 4.161655 1.105030 0.000000 9 C 2.967760 1.448750 2.157319 0.000000 10 H 3.371002 2.157319 2.369582 1.105030 0.000000 11 C 2.775116 2.476980 3.404458 1.336359 2.115691 12 H 3.054190 3.473345 4.288020 2.130920 2.466165 13 H 3.016946 2.790820 3.864070 2.143683 3.115776 14 C 3.904817 1.336359 2.115691 2.476980 3.404458 15 H 3.826539 2.143684 3.115777 2.790821 3.864071 16 H 4.730809 2.130920 2.466165 3.473344 4.288020 11 12 13 14 15 11 C 0.000000 12 H 1.097681 0.000000 13 H 1.097915 1.851419 0.000000 14 C 3.002295 4.098256 2.796962 0.000000 15 H 2.796963 3.856676 2.204175 1.097915 0.000000 16 H 4.098256 5.192960 3.856675 1.097681 1.851419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0613060 2.7993543 1.9357505 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6024742215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000316 0.000000 -0.000047 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.805765302138E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.44D-04 Max=2.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.21D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002281258 -0.000006242 -0.000212930 2 1 0.000145397 0.000005055 0.000015427 3 1 0.000237396 0.000003699 -0.000045333 4 6 0.002281281 0.000008066 -0.000213076 5 1 0.000237403 -0.000003502 -0.000045351 6 1 0.000145410 -0.000004941 0.000015400 7 6 -0.001408760 -0.000005175 0.000311693 8 1 -0.000169924 0.000007905 0.000082019 9 6 -0.001408538 0.000004079 0.000311605 10 1 -0.000169870 -0.000008022 0.000081970 11 6 -0.000951632 0.000054734 -0.000077551 12 1 -0.000114456 -0.000001369 0.000013716 13 1 -0.000019419 0.000019837 -0.000086816 14 6 -0.000951667 -0.000055537 -0.000077622 15 1 -0.000019386 -0.000019873 -0.000086875 16 1 -0.000114493 0.000001284 0.000013725 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281281 RMS 0.000591003 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 = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006733177 at pt 17 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.23726 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879694 -0.663019 -0.360387 2 1 0 1.473156 -1.256624 -1.190132 3 1 0 2.282374 -1.256473 0.471299 4 6 0 1.879099 0.664407 -0.360626 5 1 0 2.281244 1.258523 0.470845 6 1 0 1.472030 1.257346 -1.190587 7 6 0 -1.319901 -0.724889 -0.256067 8 1 0 -1.927451 -1.185188 -1.056179 9 6 0 -1.320435 0.723948 -0.256011 10 1 0 -1.928341 1.183861 -1.056074 11 6 0 -0.652733 1.501360 0.601515 12 1 0 -0.685483 2.596701 0.537728 13 1 0 -0.035484 1.102826 1.417367 14 6 0 -0.651647 -1.501874 0.601415 15 1 0 -0.034711 -1.102949 1.417313 16 1 0 -0.683588 -2.597234 0.537543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098233 0.000000 3 H 1.098199 1.848022 0.000000 4 C 1.327427 2.131485 2.131786 0.000000 5 H 2.131787 3.120548 2.514997 1.098199 0.000000 6 H 2.131484 2.513970 3.120546 1.098233 1.848022 7 C 3.201893 2.992723 3.713224 3.489223 4.174994 8 H 3.905270 3.403994 4.478939 4.288894 5.100651 9 C 3.489326 3.549563 4.175079 3.201797 3.712975 10 H 4.289065 4.188571 5.100806 3.905135 4.478579 11 C 3.467416 3.916104 4.029572 2.834850 2.946908 12 H 4.244115 4.742714 4.864107 3.334348 3.255252 13 H 3.153811 3.826493 3.440030 2.649358 2.507464 14 C 2.834859 2.790085 2.947139 3.467415 4.029726 15 H 2.649283 3.015966 2.507468 3.153932 3.440349 16 H 3.334348 3.071423 3.255604 4.244099 4.864313 6 7 8 9 10 6 H 0.000000 7 C 3.549290 0.000000 8 H 4.188139 1.105066 0.000000 9 C 2.992625 1.448837 2.157206 0.000000 10 H 3.403824 2.157206 2.369049 1.105066 0.000000 11 C 2.790302 2.477245 3.404466 1.336243 2.115557 12 H 3.071775 3.473550 4.287855 2.130818 2.465972 13 H 3.016272 2.791174 3.864321 2.143558 3.115668 14 C 3.915937 1.336243 2.115557 2.477245 3.404466 15 H 3.826539 2.143559 3.115669 2.791174 3.864322 16 H 4.742458 2.130818 2.465971 3.473550 4.287855 11 12 13 14 15 11 C 0.000000 12 H 1.097685 0.000000 13 H 1.097925 1.851466 0.000000 14 C 3.003233 4.099209 2.798195 0.000000 15 H 2.798196 3.858054 2.205775 1.097926 0.000000 16 H 4.099208 5.193934 3.858053 1.097686 1.851466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653679 2.7515522 1.9112985 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3439198396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000349 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.802677667487E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.19D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.70D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002110448 -0.000008435 -0.000156591 2 1 0.000131106 0.000005756 0.000022351 3 1 0.000224260 0.000004546 -0.000044164 4 6 0.002110486 0.000010115 -0.000156742 5 1 0.000224272 -0.000004362 -0.000044184 6 1 0.000131120 -0.000005653 0.000022323 7 6 -0.001362548 -0.000009392 0.000314067 8 1 -0.000164857 0.000008340 0.000087112 9 6 -0.001362363 0.000008334 0.000313996 10 1 -0.000164812 -0.000008453 0.000087067 11 6 -0.000827539 0.000035276 -0.000135062 12 1 -0.000097517 -0.000001472 0.000006114 13 1 -0.000013482 0.000018370 -0.000093608 14 6 -0.000827571 -0.000035971 -0.000135133 15 1 -0.000013455 -0.000018399 -0.000093664 16 1 -0.000097547 0.000001400 0.000006120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110486 RMS 0.000550064 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 = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008062781 at pt 17 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.48669 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899056 -0.662943 -0.361644 2 1 0 1.486359 -1.256631 -1.188301 3 1 0 2.307253 -1.256348 0.467394 4 6 0 1.898462 0.664346 -0.361885 5 1 0 2.306124 1.258419 0.466938 6 1 0 1.485234 1.257363 -1.188758 7 6 0 -1.332584 -0.724930 -0.253065 8 1 0 -1.947168 -1.184963 -1.047985 9 6 0 -1.333116 0.723980 -0.253010 10 1 0 -1.948053 1.183622 -1.047883 11 6 0 -0.660190 1.501754 0.599933 12 1 0 -0.695891 2.597102 0.537792 13 1 0 -0.034193 1.103521 1.409262 14 6 0 -0.659104 -1.502274 0.599833 15 1 0 -0.033417 -1.103644 1.409205 16 1 0 -0.693999 -2.597643 0.537607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098247 0.000000 3 H 1.098207 1.848024 0.000000 4 C 1.327289 2.131419 2.131637 0.000000 5 H 2.131638 3.120465 2.514767 1.098207 0.000000 6 H 2.131418 2.513994 3.120464 1.098247 1.848024 7 C 3.234058 3.017252 3.748317 3.518748 4.206219 8 H 3.941701 3.437140 4.516809 4.321984 5.133771 9 C 3.518848 3.570298 4.206301 3.233961 3.748069 10 H 4.322150 4.215417 5.133921 3.941563 4.516448 11 C 3.487160 3.926084 4.053444 2.858854 2.979248 12 H 4.262701 4.753195 4.885990 3.357920 3.287732 13 H 3.161322 3.824883 3.455209 2.658005 2.527658 14 C 2.858863 2.803707 2.979479 3.487160 4.053599 15 H 2.657927 3.013330 2.527659 3.161440 3.455526 16 H 3.357924 3.087237 3.288087 4.262688 4.886199 6 7 8 9 10 6 H 0.000000 7 C 3.570029 0.000000 8 H 4.214992 1.105098 0.000000 9 C 3.017154 1.448910 2.157107 0.000000 10 H 3.436967 2.157107 2.368586 1.105098 0.000000 11 C 2.803924 2.477467 3.404467 1.336142 2.115443 12 H 3.087585 3.473719 4.287703 2.130730 2.465806 13 H 3.013642 2.791484 3.864543 2.143455 3.115580 14 C 3.925919 1.336142 2.115443 2.477466 3.404467 15 H 3.824927 2.143456 3.115580 2.791485 3.864544 16 H 4.752942 2.130730 2.465806 3.473719 4.287703 11 12 13 14 15 11 C 0.000000 12 H 1.097690 0.000000 13 H 1.097941 1.851509 0.000000 14 C 3.004028 4.100010 2.799260 0.000000 15 H 2.799261 3.859242 2.207165 1.097941 0.000000 16 H 4.100010 5.194745 3.859241 1.097690 1.851509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705155 2.7054158 1.8873425 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0933811905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000375 0.000000 -0.000064 Rot= 1.000000 0.000000 -0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799785681039E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.17D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001963732 -0.000010807 -0.000111055 2 1 0.000118191 0.000006737 0.000029363 3 1 0.000213240 0.000005641 -0.000044537 4 6 0.001963788 0.000012363 -0.000111209 5 1 0.000213255 -0.000005469 -0.000044559 6 1 0.000118208 -0.000006642 0.000029334 7 6 -0.001315150 -0.000013955 0.000315825 8 1 -0.000159088 0.000008974 0.000091710 9 6 -0.001314998 0.000012934 0.000315766 10 1 -0.000159051 -0.000009085 0.000091669 11 6 -0.000727477 0.000020722 -0.000181580 12 1 -0.000084297 -0.000001593 0.000000206 13 1 -0.000009276 0.000017646 -0.000099720 14 6 -0.000727502 -0.000021328 -0.000181654 15 1 -0.000009252 -0.000017669 -0.000099770 16 1 -0.000084323 0.000001530 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963788 RMS 0.000515366 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 = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009681386 at pt 17 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.73613 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.918213 -0.662875 -0.362563 2 1 0 1.498795 -1.256635 -1.185799 3 1 0 2.332661 -1.256232 0.463415 4 6 0 1.917620 0.664293 -0.362806 5 1 0 2.331534 1.258324 0.462956 6 1 0 1.497671 1.257376 -1.186260 7 6 0 -1.345592 -0.724965 -0.249900 8 1 0 -1.967690 -1.184764 -1.039131 9 6 0 -1.346122 0.724005 -0.249845 10 1 0 -1.968570 1.183407 -1.039031 11 6 0 -0.667159 1.502099 0.597867 12 1 0 -0.705513 2.597446 0.537245 13 1 0 -0.032153 1.104147 1.400311 14 6 0 -0.666073 -1.502625 0.597766 15 1 0 -0.031373 -1.104269 1.400252 16 1 0 -0.703624 -2.597996 0.537060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098263 0.000000 3 H 1.098216 1.848037 0.000000 4 C 1.327168 2.131360 2.131505 0.000000 5 H 2.131506 3.120395 2.514556 1.098216 0.000000 6 H 2.131360 2.514011 3.120394 1.098263 1.848037 7 C 3.266339 3.041236 3.784258 3.548427 4.238260 8 H 3.978738 3.470330 4.555850 4.355693 5.168004 9 C 3.548525 3.590612 4.238340 3.266242 3.784011 10 H 4.355853 4.242401 5.168150 3.978597 4.555488 11 C 3.506235 3.934899 4.077424 2.881994 3.011608 12 H 4.280571 4.762541 4.907830 3.380533 3.320004 13 H 3.167652 3.821657 3.470088 2.665270 2.547434 14 C 2.882005 2.815718 3.011838 3.506238 4.077580 15 H 2.665189 3.008702 2.547433 3.167768 3.470403 16 H 3.380540 3.101313 3.320359 4.280561 4.908042 6 7 8 9 10 6 H 0.000000 7 C 3.590347 0.000000 8 H 4.241983 1.105127 0.000000 9 C 3.041138 1.448970 2.157016 0.000000 10 H 3.470155 2.157016 2.368171 1.105127 0.000000 11 C 2.815935 2.477659 3.404464 1.336053 2.115342 12 H 3.101658 3.473862 4.287559 2.130651 2.465658 13 H 3.009019 2.791768 3.864750 2.143371 3.115508 14 C 3.934736 1.336053 2.115342 2.477659 3.404464 15 H 3.821699 2.143372 3.115508 2.791769 3.864751 16 H 4.762292 2.130651 2.465657 3.473862 4.287559 11 12 13 14 15 11 C 0.000000 12 H 1.097694 0.000000 13 H 1.097960 1.851551 0.000000 14 C 3.004724 4.100708 2.800213 0.000000 15 H 2.800214 3.860303 2.208416 1.097960 0.000000 16 H 4.100708 5.195443 3.860302 1.097694 1.851551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766336 2.6609171 1.8638946 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8507178181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000395 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000171 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797060200493E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.15D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001835501 -0.000013553 -0.000073508 2 1 0.000106430 0.000008055 0.000036767 3 1 0.000203822 0.000007049 -0.000046397 4 6 0.001835575 0.000015000 -0.000073663 5 1 0.000203842 -0.000006889 -0.000046420 6 1 0.000106450 -0.000007966 0.000036738 7 6 -0.001267656 -0.000018620 0.000316910 8 1 -0.000152837 0.000009701 0.000095841 9 6 -0.001267539 0.000017636 0.000316866 10 1 -0.000152806 -0.000009808 0.000095805 11 6 -0.000645236 0.000009014 -0.000219777 12 1 -0.000073694 -0.000001747 -0.000004450 13 1 -0.000006451 0.000017319 -0.000105184 14 6 -0.000645255 -0.000009546 -0.000219852 15 1 -0.000006431 -0.000017338 -0.000105230 16 1 -0.000073714 0.000001691 -0.000004447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835575 RMS 0.000485331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011583102 at pt 17 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.98557 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.937152 -0.662813 -0.363169 2 1 0 1.510339 -1.256635 -1.182577 3 1 0 2.358657 -1.256126 0.459277 4 6 0 1.936559 0.664247 -0.363413 5 1 0 2.357531 1.258239 0.458815 6 1 0 1.509218 1.257385 -1.183041 7 6 0 -1.358855 -0.724996 -0.246584 8 1 0 -1.988890 -1.184583 -1.029656 9 6 0 -1.359385 0.724026 -0.246530 10 1 0 -1.989766 1.183211 -1.029559 11 6 0 -0.673685 1.502408 0.595352 12 1 0 -0.714456 2.597750 0.536154 13 1 0 -0.029427 1.104722 1.390551 14 6 0 -0.672600 -1.502939 0.595250 15 1 0 -0.028644 -1.104843 1.390488 16 1 0 -0.712569 -2.598307 0.535969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098282 0.000000 3 H 1.098228 1.848061 0.000000 4 C 1.327060 2.131310 2.131389 0.000000 5 H 2.131389 3.120336 2.514365 1.098228 0.000000 6 H 2.131309 2.514020 3.120335 1.098282 1.848061 7 C 3.298655 3.064474 3.821026 3.578184 4.271105 8 H 4.016249 3.503310 4.595999 4.389898 5.203298 9 C 3.578279 3.610335 4.271182 3.298557 3.820780 10 H 4.390053 4.269309 5.203439 4.016106 4.595637 11 C 3.524687 3.942501 4.101600 2.904328 3.044098 12 H 4.297799 4.770748 4.929735 3.402284 3.352220 13 H 3.172877 3.816789 3.484798 2.671237 2.566957 14 C 2.904339 2.826050 3.044326 3.524690 4.101758 15 H 2.671152 3.002029 2.566952 3.172991 3.485111 16 H 3.402294 3.113648 3.352575 4.297793 4.929951 6 7 8 9 10 6 H 0.000000 7 C 3.610073 0.000000 8 H 4.268899 1.105155 0.000000 9 C 3.064377 1.449021 2.156931 0.000000 10 H 3.503134 2.156931 2.367794 1.105155 0.000000 11 C 2.826268 2.477830 3.404458 1.335975 2.115252 12 H 3.113991 3.473984 4.287422 2.130580 2.465521 13 H 3.002351 2.792035 3.864947 2.143304 3.115449 14 C 3.942339 1.335975 2.115252 2.477830 3.404458 15 H 3.816830 2.143304 3.115450 2.792035 3.864948 16 H 4.770502 2.130579 2.465521 3.473984 4.287422 11 12 13 14 15 11 C 0.000000 12 H 1.097698 0.000000 13 H 1.097982 1.851592 0.000000 14 C 3.005347 4.101329 2.801084 0.000000 15 H 2.801085 3.861272 2.209565 1.097982 0.000000 16 H 4.101329 5.196057 3.861271 1.097698 1.851592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836489 2.6180162 1.8409632 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6158350311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000410 0.000000 -0.000077 Rot= 1.000000 0.000000 -0.000184 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.794479243669E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.37D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.14D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001721566 -0.000016882 -0.000041857 2 1 0.000095671 0.000009791 0.000044887 3 1 0.000195581 0.000008861 -0.000049787 4 6 0.001721659 0.000018232 -0.000042012 5 1 0.000195605 -0.000008713 -0.000049812 6 1 0.000095694 -0.000009707 0.000044859 7 6 -0.001220657 -0.000023263 0.000317389 8 1 -0.000146263 0.000010464 0.000099563 9 6 -0.001220572 0.000022316 0.000317357 10 1 -0.000146238 -0.000010567 0.000099531 11 6 -0.000576337 -0.000000978 -0.000251729 12 1 -0.000064970 -0.000001933 -0.000008186 13 1 -0.000004712 0.000017208 -0.000110086 14 6 -0.000576348 0.000000509 -0.000251804 15 1 -0.000004694 -0.000017222 -0.000110127 16 1 -0.000064985 0.000001885 -0.000008186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721659 RMS 0.000458845 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 = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013802907 at pt 17 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.23502 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955858 -0.662759 -0.363479 2 1 0 1.520862 -1.256632 -1.178566 3 1 0 2.385312 -1.256030 0.454892 4 6 0 1.955267 0.664207 -0.363725 5 1 0 2.384189 1.258165 0.454427 6 1 0 1.519743 1.257389 -1.179033 7 6 0 -1.372319 -0.725023 -0.243130 8 1 0 -2.010662 -1.184418 -1.019594 9 6 0 -1.372847 0.724042 -0.243076 10 1 0 -2.011534 1.183030 -1.019499 11 6 0 -0.679805 1.502687 0.592415 12 1 0 -0.722796 2.598020 0.534567 13 1 0 -0.026073 1.105256 1.380007 14 6 0 -0.678720 -1.503224 0.592312 15 1 0 -0.025287 -1.105375 1.379942 16 1 0 -0.720911 -2.598584 0.534382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098305 0.000000 3 H 1.098241 1.848096 0.000000 4 C 1.326966 2.131266 2.131287 0.000000 5 H 2.131287 3.120289 2.514195 1.098241 0.000000 6 H 2.131265 2.514021 3.120288 1.098304 1.848096 7 C 3.330934 3.086769 3.858626 3.607954 4.304761 8 H 4.054121 3.535837 4.637222 4.424497 5.239625 9 C 3.608046 3.629292 4.304835 3.330838 3.858383 10 H 4.424647 4.295937 5.239761 4.053977 4.636862 11 C 3.542543 3.948816 4.126061 2.925895 3.076832 12 H 4.314436 4.777779 4.951807 3.423242 3.384523 13 H 3.177054 3.810225 3.499470 2.675974 2.586396 14 C 2.925905 2.834603 3.077057 3.542548 4.126220 15 H 2.675886 2.993229 2.586388 3.177167 3.499782 16 H 3.423254 3.124190 3.384877 4.314432 4.952025 6 7 8 9 10 6 H 0.000000 7 C 3.629035 0.000000 8 H 4.295533 1.105180 0.000000 9 C 3.086674 1.449065 2.156852 0.000000 10 H 3.535662 2.156852 2.367448 1.105180 0.000000 11 C 2.834822 2.477983 3.404451 1.335904 2.115171 12 H 3.124532 3.474091 4.287290 2.130514 2.465393 13 H 2.993557 2.792288 3.865137 2.143251 3.115403 14 C 3.948656 1.335904 2.115171 2.477983 3.404451 15 H 3.810266 2.143251 3.115403 2.792288 3.865138 16 H 4.777536 2.130514 2.465393 3.474091 4.287290 11 12 13 14 15 11 C 0.000000 12 H 1.097702 0.000000 13 H 1.098007 1.851631 0.000000 14 C 3.005911 4.101888 2.801888 0.000000 15 H 2.801889 3.862165 2.210631 1.098007 0.000000 16 H 4.101888 5.196605 3.862164 1.097702 1.851631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0915189 2.5766729 1.8185554 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3887096947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000422 0.000000 -0.000082 Rot= 1.000000 0.000000 -0.000196 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792025741860E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001618834 -0.000021030 -0.000014557 2 1 0.000085850 0.000012060 0.000054083 3 1 0.000188142 0.000011191 -0.000054855 4 6 0.001618944 0.000022293 -0.000014709 5 1 0.000188170 -0.000011055 -0.000054881 6 1 0.000085877 -0.000011978 0.000054054 7 6 -0.001174465 -0.000027837 0.000317383 8 1 -0.000139475 0.000011240 0.000102943 9 6 -0.001174410 0.000026925 0.000317362 10 1 -0.000139456 -0.000011340 0.000102916 11 6 -0.000517556 -0.000009864 -0.000279041 12 1 -0.000057625 -0.000002146 -0.000011249 13 1 -0.000003826 0.000017218 -0.000114523 14 6 -0.000517560 0.000009450 -0.000279115 15 1 -0.000003810 -0.000017229 -0.000114559 16 1 -0.000057635 0.000002103 -0.000011251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618944 RMS 0.000435131 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 = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016423524 at pt 17 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.48447 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974318 -0.662710 -0.363506 2 1 0 1.530220 -1.256625 -1.173675 3 1 0 2.412713 -1.255944 0.450158 4 6 0 1.973728 0.664172 -0.363753 5 1 0 2.411593 1.258101 0.449690 6 1 0 1.529106 1.257389 -1.174146 7 6 0 -1.385934 -0.725047 -0.239546 8 1 0 -2.032914 -1.184267 -1.008968 9 6 0 -1.386462 0.724056 -0.239493 10 1 0 -2.033783 1.182862 -1.008874 11 6 0 -0.685545 1.502941 0.589076 12 1 0 -0.730590 2.598263 0.532522 13 1 0 -0.022141 1.105753 1.368701 14 6 0 -0.684459 -1.503483 0.588972 15 1 0 -0.021353 -1.105869 1.368634 16 1 0 -0.728706 -2.598833 0.532336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098331 0.000000 3 H 1.098256 1.848142 0.000000 4 C 1.326882 2.131228 2.131198 0.000000 5 H 2.131199 3.120252 2.514045 1.098256 0.000000 6 H 2.131227 2.514014 3.120252 1.098331 1.848142 7 C 3.363115 3.107914 3.897085 3.637676 4.339255 8 H 4.092254 3.567673 4.679507 4.459395 5.276977 9 C 3.637765 3.647304 4.339326 3.363020 3.896845 10 H 4.459541 4.322080 5.277109 4.092110 4.679150 11 C 3.559821 3.953747 4.150898 2.946719 3.109926 12 H 4.330512 4.783569 4.974139 3.443451 3.417048 13 H 3.180228 3.801885 3.514236 2.679531 2.605927 14 C 2.946728 2.841244 3.110148 3.559827 4.151058 15 H 2.679440 2.982188 2.605916 3.180340 3.514547 16 H 3.443464 3.132849 3.417399 4.330511 4.974359 6 7 8 9 10 6 H 0.000000 7 C 3.647051 0.000000 8 H 4.321683 1.105204 0.000000 9 C 3.107821 1.449102 2.156777 0.000000 10 H 3.567498 2.156777 2.367129 1.105204 0.000000 11 C 2.841465 2.478122 3.404443 1.335842 2.115098 12 H 3.133191 3.474184 4.287164 2.130453 2.465274 13 H 2.982521 2.792529 3.865321 2.143210 3.115367 14 C 3.953589 1.335842 2.115098 2.478122 3.404443 15 H 3.801926 2.143211 3.115368 2.792529 3.865322 16 H 4.783329 2.130453 2.465274 3.474184 4.287164 11 12 13 14 15 11 C 0.000000 12 H 1.097706 0.000000 13 H 1.098034 1.851670 0.000000 14 C 3.006424 4.102394 2.802633 0.000000 15 H 2.802634 3.862991 2.211622 1.098034 0.000000 16 H 4.102394 5.197097 3.862990 1.097706 1.851670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002229 2.5368532 1.7966789 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1694051611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000431 0.000000 -0.000085 Rot= 1.000000 0.000000 -0.000208 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.789685935809E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001525051 -0.000026290 0.000009526 2 1 0.000076997 0.000015015 0.000064762 3 1 0.000181145 0.000014193 -0.000061851 4 6 0.001525177 0.000027474 0.000009377 5 1 0.000181178 -0.000014071 -0.000061877 6 1 0.000077029 -0.000014934 0.000064733 7 6 -0.001129238 -0.000032326 0.000317015 8 1 -0.000132552 0.000012017 0.000106042 9 6 -0.001129213 0.000031450 0.000317006 10 1 -0.000132536 -0.000012114 0.000106021 11 6 -0.000466594 -0.000017983 -0.000302924 12 1 -0.000051317 -0.000002376 -0.000013823 13 1 -0.000003614 0.000017302 -0.000118578 14 6 -0.000466590 0.000017616 -0.000302996 15 1 -0.000003599 -0.000017309 -0.000118606 16 1 -0.000051323 0.000002338 -0.000013827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525177 RMS 0.000413653 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 = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019583124 at pt 17 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.73392 # 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 1.992510 -0.662665 -0.363255 2 1 0 1.538260 -1.256613 -1.167796 3 1 0 2.440956 -1.255869 0.444961 4 6 0 1.991923 0.664142 -0.363504 5 1 0 2.439840 1.258047 0.444489 6 1 0 1.537149 1.257383 -1.168270 7 6 0 -1.399658 -0.725068 -0.235843 8 1 0 -2.055562 -1.184129 -0.997799 9 6 0 -1.400185 0.724067 -0.235789 10 1 0 -2.056430 1.182706 -0.997706 11 6 0 -0.690924 1.503173 0.585347 12 1 0 -0.737878 2.598482 0.530046 13 1 0 -0.017674 1.106215 1.356647 14 6 0 -0.689838 -1.503718 0.585243 15 1 0 -0.016883 -1.106328 1.356579 16 1 0 -0.735994 -2.599057 0.529859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098364 0.000000 3 H 1.098274 1.848200 0.000000 4 C 1.326808 2.131195 2.131124 0.000000 5 H 2.131124 3.120228 2.513916 1.098274 0.000000 6 H 2.131195 2.513997 3.120227 1.098363 1.848200 7 C 3.395134 3.127689 3.936440 3.667291 4.374624 8 H 4.130552 3.598571 4.722857 4.494504 5.315360 9 C 3.667377 3.664177 4.374692 3.395040 3.936204 10 H 4.494646 4.347529 5.315488 4.130409 4.722504 11 C 3.576524 3.957169 4.176205 2.966809 3.143503 12 H 4.346043 4.788030 4.996823 3.462934 3.449924 13 H 3.182427 3.791662 3.529231 2.681945 2.625730 14 C 2.966818 2.845808 3.143720 3.576531 4.176367 15 H 2.681851 2.968758 2.625716 3.182538 3.529542 16 H 3.462947 3.139494 3.450271 4.346044 4.997045 6 7 8 9 10 6 H 0.000000 7 C 3.663929 0.000000 8 H 4.347139 1.105226 0.000000 9 C 3.127600 1.449135 2.156708 0.000000 10 H 3.598399 2.156708 2.366835 1.105226 0.000000 11 C 2.846032 2.478248 3.404435 1.335785 2.115033 12 H 3.139837 3.474266 4.287044 2.130396 2.465163 13 H 2.969097 2.792759 3.865499 2.143182 3.115342 14 C 3.957014 1.335785 2.115033 2.478248 3.404435 15 H 3.791703 2.143182 3.115343 2.792759 3.865499 16 H 4.787793 2.130396 2.465162 3.474266 4.287044 11 12 13 14 15 11 C 0.000000 12 H 1.097709 0.000000 13 H 1.098064 1.851709 0.000000 14 C 3.006891 4.102853 2.803323 0.000000 15 H 2.803324 3.863756 2.212543 1.098064 0.000000 16 H 4.102853 5.197540 3.863755 1.097709 1.851709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097562 2.4985330 1.7753436 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9580779394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000438 0.000000 -0.000089 Rot= 1.000000 0.000000 -0.000221 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.787448225595E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.81D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001438595 -0.000033015 0.000031205 2 1 0.000069260 0.000018852 0.000077389 3 1 0.000174215 0.000018061 -0.000071123 4 6 0.001438736 0.000034126 0.000031060 5 1 0.000174252 -0.000017954 -0.000071151 6 1 0.000069296 -0.000018769 0.000077360 7 6 -0.001085070 -0.000036731 0.000316392 8 1 -0.000125548 0.000012790 0.000108903 9 6 -0.001085072 0.000035888 0.000316392 10 1 -0.000125535 -0.000012884 0.000108888 11 6 -0.000421825 -0.000025519 -0.000324268 12 1 -0.000045809 -0.000002615 -0.000016043 13 1 -0.000003942 0.000017431 -0.000122298 14 6 -0.000421815 0.000025195 -0.000324339 15 1 -0.000003927 -0.000017435 -0.000122320 16 1 -0.000045812 0.000002580 -0.000016048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438736 RMS 0.000394055 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 = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023483189 at pt 17 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.98337 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010412 -0.662626 -0.362729 2 1 0 1.544814 -1.256596 -1.160793 3 1 0 2.470142 -1.255803 0.439170 4 6 0 2.009827 0.664116 -0.362980 5 1 0 2.469030 1.258004 0.438695 6 1 0 1.543707 1.257372 -1.161271 7 6 0 -1.413449 -0.725087 -0.232026 8 1 0 -2.078528 -1.184002 -0.986107 9 6 0 -1.413975 0.724076 -0.231973 10 1 0 -2.079395 1.182562 -0.986014 11 6 0 -0.695955 1.503383 0.581240 12 1 0 -0.744687 2.598679 0.527157 13 1 0 -0.012711 1.106643 1.343861 14 6 0 -0.694868 -1.503933 0.581134 15 1 0 -0.011919 -1.106753 1.343791 16 1 0 -0.742803 -2.599260 0.526969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098402 0.000000 3 H 1.098295 1.848273 0.000000 4 C 1.326742 2.131168 2.131062 0.000000 5 H 2.131063 3.120216 2.513807 1.098295 0.000000 6 H 2.131168 2.513969 3.120215 1.098402 1.848273 7 C 3.426924 3.145859 3.976737 3.696735 4.410914 8 H 4.168917 3.628277 4.767281 4.529732 5.354787 9 C 3.696819 3.679702 4.410977 3.426832 3.976507 10 H 4.529870 4.372063 5.354910 4.168775 4.766934 11 C 3.592645 3.958940 4.202079 2.986164 3.177682 12 H 4.361030 4.791048 5.019950 3.481699 3.483277 13 H 3.183675 3.779427 3.544598 2.683243 2.645992 14 C 2.986171 2.848098 3.177894 3.592654 4.202241 15 H 2.683148 2.952763 2.645974 3.183787 3.544909 16 H 3.481710 3.143959 3.483619 4.361032 5.020174 6 7 8 9 10 6 H 0.000000 7 C 3.679458 0.000000 8 H 4.371680 1.105247 0.000000 9 C 3.145773 1.449163 2.156643 0.000000 10 H 3.628110 2.156643 2.366564 1.105247 0.000000 11 C 2.848325 2.478362 3.404427 1.335735 2.114974 12 H 3.144303 3.474338 4.286931 2.130343 2.465059 13 H 2.953107 2.792977 3.865670 2.143164 3.115327 14 C 3.958788 1.335735 2.114974 2.478362 3.404427 15 H 3.779470 2.143164 3.115327 2.792978 3.865671 16 H 4.790813 2.130343 2.465059 3.474338 4.286930 11 12 13 14 15 11 C 0.000000 12 H 1.097713 0.000000 13 H 1.098096 1.851747 0.000000 14 C 3.007316 4.103269 2.803961 0.000000 15 H 2.803961 3.864462 2.213396 1.098097 0.000000 16 H 4.103269 5.197939 3.864461 1.097713 1.851746 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1201243 2.4616983 1.7545625 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7549741746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000442 0.000000 -0.000091 Rot= 1.000000 0.000000 -0.000234 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785302338236E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001358348 -0.000041641 0.000051040 2 1 0.000062910 0.000023817 0.000092488 3 1 0.000166917 0.000023037 -0.000083121 4 6 0.001358503 0.000042686 0.000050901 5 1 0.000166960 -0.000022946 -0.000083149 6 1 0.000062951 -0.000023730 0.000092460 7 6 -0.001042008 -0.000041036 0.000315568 8 1 -0.000118509 0.000013548 0.000111533 9 6 -0.001042036 0.000040225 0.000315580 10 1 -0.000118500 -0.000013640 0.000111525 11 6 -0.000382140 -0.000032570 -0.000343677 12 1 -0.000040938 -0.000002853 -0.000018006 13 1 -0.000004704 0.000017579 -0.000125687 14 6 -0.000382127 0.000032284 -0.000343742 15 1 -0.000004690 -0.000017580 -0.000125701 16 1 -0.000040938 0.000002822 -0.000018012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358503 RMS 0.000376118 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 = 0.000000046 at pt 37 Maximum DWI gradient std dev = 0.028393603 at pt 17 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 7.23282 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027995 -0.662590 -0.361931 2 1 0 1.549706 -1.256574 -1.152509 3 1 0 2.500376 -1.255748 0.432631 4 6 0 2.027412 0.664094 -0.362184 5 1 0 2.499269 1.257971 0.432153 6 1 0 1.548604 1.257355 -1.152991 7 6 0 -1.427263 -0.725105 -0.228106 8 1 0 -2.101730 -1.183887 -0.973914 9 6 0 -1.427790 0.724083 -0.228052 10 1 0 -2.102596 1.182429 -0.973821 11 6 0 -0.700649 1.503573 0.576762 12 1 0 -0.751037 2.598856 0.523868 13 1 0 -0.007294 1.107038 1.330361 14 6 0 -0.699561 -1.504127 0.576656 15 1 0 -0.006501 -1.107144 1.330291 16 1 0 -0.749152 -2.599441 0.523679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098449 0.000000 3 H 1.098321 1.848362 0.000000 4 C 1.326685 2.131146 2.131014 0.000000 5 H 2.131014 3.120217 2.513719 1.098321 0.000000 6 H 2.131146 2.513929 3.120217 1.098449 1.848362 7 C 3.458413 3.162171 4.018022 3.725940 4.448166 8 H 4.207244 3.656524 4.812786 4.564982 5.395264 9 C 3.726021 3.693657 4.448226 3.458325 4.017797 10 H 4.565116 4.395450 5.395383 4.207105 4.812445 11 C 3.608172 3.958900 4.228615 3.004772 3.212585 12 H 4.375464 4.792494 5.043608 3.499738 3.517225 13 H 3.183998 3.765045 3.560490 2.683456 2.666912 14 C 3.004777 2.847893 3.212791 3.608182 4.228779 15 H 2.683359 2.934009 2.666891 3.184110 3.560801 16 H 3.499748 3.146053 3.517560 4.375468 5.043832 6 7 8 9 10 6 H 0.000000 7 C 3.693419 0.000000 8 H 4.395073 1.105267 0.000000 9 C 3.162090 1.449188 2.156584 0.000000 10 H 3.656361 2.156584 2.366316 1.105267 0.000000 11 C 2.848123 2.478465 3.404419 1.335690 2.114923 12 H 3.146399 3.474401 4.286824 2.130294 2.464964 13 H 2.934357 2.793185 3.865835 2.143155 3.115321 14 C 3.958750 1.335690 2.114923 2.478465 3.404419 15 H 3.765089 2.143156 3.115322 2.793186 3.865836 16 H 4.792263 2.130294 2.464964 3.474401 4.286824 11 12 13 14 15 11 C 0.000000 12 H 1.097716 0.000000 13 H 1.098131 1.851784 0.000000 14 C 3.007700 4.103645 2.804548 0.000000 15 H 2.804548 3.865111 2.214182 1.098131 0.000000 16 H 4.103645 5.198297 3.865111 1.097716 1.851784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313373 2.4263441 1.7343519 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5604172253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000445 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000247 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.783238776712E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.08D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=8.66D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001283578 -0.000052674 0.000069375 2 1 0.000058378 0.000030201 0.000110619 3 1 0.000158732 0.000029404 -0.000098364 4 6 0.001283738 0.000053656 0.000069245 5 1 0.000158780 -0.000029333 -0.000098391 6 1 0.000058425 -0.000030106 0.000110593 7 6 -0.001000080 -0.000045197 0.000314531 8 1 -0.000111487 0.000014273 0.000113894 9 6 -0.001000135 0.000044419 0.000314557 10 1 -0.000111480 -0.000014364 0.000113895 11 6 -0.000346835 -0.000039152 -0.000361480 12 1 -0.000036592 -0.000003082 -0.000019779 13 1 -0.000005812 0.000017713 -0.000128684 14 6 -0.000346823 0.000038899 -0.000361536 15 1 -0.000005796 -0.000017711 -0.000128688 16 1 -0.000036589 0.000003054 -0.000019787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283738 RMS 0.000359723 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034644959 at pt 17 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.48226 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045226 -0.662559 -0.360861 2 1 0 1.552765 -1.256545 -1.142768 3 1 0 2.531753 -1.255703 0.425170 4 6 0 2.044645 0.664076 -0.361116 5 1 0 2.530651 1.257948 0.424688 6 1 0 1.551668 1.257330 -1.143253 7 6 0 -1.441055 -0.725122 -0.224094 8 1 0 -2.125076 -1.183783 -0.961251 9 6 0 -1.441582 0.724089 -0.224039 10 1 0 -2.125942 1.182307 -0.961157 11 6 0 -0.705014 1.503745 0.571926 12 1 0 -0.756941 2.599014 0.520192 13 1 0 -0.001476 1.107401 1.316183 14 6 0 -0.703925 -1.504301 0.571819 15 1 0 -0.000683 -1.107501 1.316112 16 1 0 -0.755054 -2.599604 0.520001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098507 0.000000 3 H 1.098351 1.848472 0.000000 4 C 1.326635 2.131129 2.130979 0.000000 5 H 2.130979 3.120234 2.513652 1.098351 0.000000 6 H 2.131129 2.513876 3.120233 1.098506 1.848472 7 C 3.489523 3.176370 4.060328 3.754831 4.486417 8 H 4.245416 3.683036 4.859361 4.600143 5.436789 9 C 3.754909 3.705818 4.486473 3.489438 4.060110 10 H 4.600275 4.417450 5.436904 4.245282 4.859028 11 C 3.623090 3.956885 4.255908 3.022621 3.248326 12 H 4.389334 4.792235 5.067878 3.517041 3.551879 13 H 3.183429 3.748379 3.577068 2.682626 2.688698 14 C 3.022623 2.844967 3.248525 3.623102 4.256073 15 H 2.682528 2.912302 2.688675 3.183543 3.577379 16 H 3.517049 3.145574 3.552205 4.389338 5.068102 6 7 8 9 10 6 H 0.000000 7 C 3.705585 0.000000 8 H 4.417080 1.105285 0.000000 9 C 3.176294 1.449211 2.156529 0.000000 10 H 3.682880 2.156529 2.366089 1.105285 0.000000 11 C 2.845201 2.478559 3.404411 1.335649 2.114877 12 H 3.145924 3.474457 4.286725 2.130248 2.464877 13 H 2.912655 2.793381 3.865993 2.143156 3.115324 14 C 3.956738 1.335649 2.114877 2.478559 3.404411 15 H 3.748426 2.143156 3.115324 2.793382 3.865993 16 H 4.792006 2.130248 2.464877 3.474457 4.286725 11 12 13 14 15 11 C 0.000000 12 H 1.097719 0.000000 13 H 1.098167 1.851820 0.000000 14 C 3.008047 4.103982 2.805084 0.000000 15 H 2.805085 3.865704 2.214902 1.098167 0.000000 16 H 4.103982 5.198618 3.865704 1.097719 1.851820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1434035 2.3924700 1.7147303 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3747705423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000445 0.000000 -0.000094 Rot= 1.000000 0.000000 -0.000261 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.781248426156E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.06D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001213881 -0.000066659 0.000086346 2 1 0.000056259 0.000038320 0.000132315 3 1 0.000149024 0.000037477 -0.000117387 4 6 0.001214042 0.000067584 0.000086228 5 1 0.000149078 -0.000037427 -0.000117413 6 1 0.000056312 -0.000038213 0.000132292 7 6 -0.000959299 -0.000049123 0.000313189 8 1 -0.000104544 0.000014936 0.000115890 9 6 -0.000959380 0.000048377 0.000313228 10 1 -0.000104537 -0.000015026 0.000115901 11 6 -0.000315549 -0.000045214 -0.000377723 12 1 -0.000032704 -0.000003291 -0.000021405 13 1 -0.000007181 0.000017790 -0.000131145 14 6 -0.000315539 0.000044988 -0.000377766 15 1 -0.000007165 -0.000017784 -0.000131136 16 1 -0.000032698 0.000003265 -0.000021415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214042 RMS 0.000344842 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 = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042596327 at pt 17 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.73170 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.062073 -0.662530 -0.359526 2 1 0 1.553838 -1.256508 -1.131379 3 1 0 2.564352 -1.255670 0.416589 4 6 0 2.061495 0.664060 -0.359782 5 1 0 2.563257 1.257937 0.416104 6 1 0 1.552747 1.257296 -1.131867 7 6 0 -1.454775 -0.725138 -0.220003 8 1 0 -2.148460 -1.183689 -0.948167 9 6 0 -1.455303 0.724094 -0.219948 10 1 0 -2.149329 1.182195 -0.948071 11 6 0 -0.709064 1.503898 0.566750 12 1 0 -0.762413 2.599154 0.516142 13 1 0 0.004674 1.107730 1.301380 14 6 0 -0.707974 -1.504458 0.566642 15 1 0 0.005467 -1.107825 1.301311 16 1 0 -0.760524 -2.599749 0.515950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098576 0.000000 3 H 1.098387 1.848606 0.000000 4 C 1.326590 2.131117 2.130958 0.000000 5 H 2.130958 3.120267 2.513607 1.098387 0.000000 6 H 2.131116 2.513805 3.120266 1.098576 1.848606 7 C 3.520171 3.188215 4.103669 3.783327 4.525682 8 H 4.283304 3.707544 4.906969 4.635094 5.479329 9 C 3.783403 3.715968 4.525735 3.520089 4.103458 10 H 4.635224 4.437828 5.479441 4.283175 4.906646 11 C 3.637389 3.952747 4.284042 3.039702 3.285007 12 H 4.402624 4.790144 5.092833 3.533595 3.587332 13 H 3.182031 3.729323 3.594505 2.680824 2.711572 14 C 3.039702 2.839111 3.285199 3.637402 4.284208 15 H 2.680727 2.887480 2.711547 3.182148 3.594818 16 H 3.533599 3.142333 3.587649 4.402630 5.093057 6 7 8 9 10 6 H 0.000000 7 C 3.715741 0.000000 8 H 4.437464 1.105302 0.000000 9 C 3.188144 1.449232 2.156480 0.000000 10 H 3.707396 2.156480 2.365884 1.105302 0.000000 11 C 2.839348 2.478642 3.404403 1.335612 2.114838 12 H 3.142687 3.474506 4.286634 2.130205 2.464798 13 H 2.887835 2.793564 3.866142 2.143163 3.115334 14 C 3.952604 1.335612 2.114838 2.478642 3.404403 15 H 3.729374 2.143164 3.115335 2.793565 3.866142 16 H 4.789918 2.130205 2.464798 3.474506 4.286634 11 12 13 14 15 11 C 0.000000 12 H 1.097722 0.000000 13 H 1.098205 1.851856 0.000000 14 C 3.008357 4.104284 2.805572 0.000000 15 H 2.805572 3.866242 2.215555 1.098205 0.000000 16 H 4.104284 5.198903 3.866242 1.097722 1.851856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1563206 2.3600729 1.6957163 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1983772375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000444 0.000000 -0.000094 Rot= 1.000000 0.000000 -0.000275 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779322410799E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001149143 -0.000084120 0.000101881 2 1 0.000057314 0.000048472 0.000157965 3 1 0.000137046 0.000047555 -0.000140628 4 6 0.001149290 0.000084994 0.000101777 5 1 0.000137106 -0.000047532 -0.000140650 6 1 0.000057373 -0.000048348 0.000157947 7 6 -0.000919657 -0.000052663 0.000311335 8 1 -0.000097757 0.000015493 0.000117353 9 6 -0.000919759 0.000051950 0.000311390 10 1 -0.000097751 -0.000015582 0.000117376 11 6 -0.000288223 -0.000050616 -0.000392133 12 1 -0.000029241 -0.000003466 -0.000022899 13 1 -0.000008724 0.000017750 -0.000132833 14 6 -0.000288220 0.000050411 -0.000392161 15 1 -0.000008706 -0.000017741 -0.000132810 16 1 -0.000029234 0.000003442 -0.000022910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149290 RMS 0.000331510 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 = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052562519 at pt 17 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.98114 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078509 -0.662505 -0.357938 2 1 0 1.552824 -1.256461 -1.118151 3 1 0 2.598219 -1.255648 0.406672 4 6 0 2.077935 0.664047 -0.358196 5 1 0 2.597130 1.257938 0.406184 6 1 0 1.551738 1.257252 -1.118641 7 6 0 -1.468369 -0.725153 -0.215852 8 1 0 -2.171760 -1.183606 -0.934731 9 6 0 -1.468898 0.724099 -0.215796 10 1 0 -2.172632 1.182093 -0.934632 11 6 0 -0.712822 1.504034 0.561263 12 1 0 -0.767470 2.599279 0.511739 13 1 0 0.011062 1.108025 1.286044 14 6 0 -0.711732 -1.504596 0.561155 15 1 0 0.011853 -1.108115 1.285978 16 1 0 -0.765578 -2.599876 0.511546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098660 0.000000 3 H 1.098429 1.848767 0.000000 4 C 1.326552 2.131108 2.130950 0.000000 5 H 2.130950 3.120316 2.513586 1.098429 0.000000 6 H 2.131108 2.513712 3.120315 1.098659 1.848767 7 C 3.550276 3.197505 4.148024 3.811352 4.565945 8 H 4.320767 3.729809 4.955528 4.669702 5.522816 9 C 3.811426 3.723931 4.565995 3.550198 4.147822 10 H 4.669830 4.456371 5.522925 4.320644 4.955216 11 C 3.651075 3.946380 4.313089 3.056028 3.322708 12 H 4.415333 4.786129 5.118531 3.549399 3.623654 13 H 3.179904 3.707827 3.612981 2.678172 2.735758 14 C 3.056026 2.830168 3.322893 3.651090 4.313255 15 H 2.678077 2.859446 2.735733 3.180025 3.613295 16 H 3.549401 3.136187 3.623960 4.415338 5.118753 6 7 8 9 10 6 H 0.000000 7 C 3.723708 0.000000 8 H 4.456012 1.105316 0.000000 9 C 3.197440 1.449252 2.156436 0.000000 10 H 3.729670 2.156436 2.365699 1.105316 0.000000 11 C 2.830408 2.478717 3.404395 1.335579 2.114804 12 H 3.136543 3.474550 4.286551 2.130166 2.464728 13 H 2.859801 2.793734 3.866281 2.143177 3.115350 14 C 3.946241 1.335580 2.114803 2.478717 3.404395 15 H 3.707883 2.143177 3.115351 2.793735 3.866281 16 H 4.785906 2.130166 2.464728 3.474550 4.286551 11 12 13 14 15 11 C 0.000000 12 H 1.097724 0.000000 13 H 1.098243 1.851890 0.000000 14 C 3.008631 4.104551 2.806009 0.000000 15 H 2.806009 3.866724 2.216140 1.098244 0.000000 16 H 4.104551 5.199155 3.866724 1.097724 1.851890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1700663 2.3291361 1.6773231 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0314620507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000440 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777452192518E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089510 -0.000105404 0.000115680 2 1 0.000062409 0.000060850 0.000187604 3 1 0.000121988 0.000059845 -0.000168238 4 6 0.001089634 0.000106236 0.000115591 5 1 0.000122056 -0.000059854 -0.000168254 6 1 0.000062476 -0.000060707 0.000187596 7 6 -0.000881113 -0.000055602 0.000308632 8 1 -0.000091225 0.000015880 0.000118036 9 6 -0.000881241 0.000054922 0.000308709 10 1 -0.000091219 -0.000015969 0.000118073 11 6 -0.000265097 -0.000055142 -0.000404067 12 1 -0.000026200 -0.000003590 -0.000024251 13 1 -0.000010348 0.000017520 -0.000133410 14 6 -0.000265110 0.000054954 -0.000404070 15 1 -0.000010328 -0.000017506 -0.000133369 16 1 -0.000026190 0.000003568 -0.000024263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089634 RMS 0.000319811 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 = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064717916 at pt 12 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.23057 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094522 -0.662482 -0.356122 2 1 0 1.549700 -1.256400 -1.102915 3 1 0 2.633349 -1.255639 0.395199 4 6 0 2.093951 0.664036 -0.356380 5 1 0 2.632265 1.257951 0.394710 6 1 0 1.548619 1.257193 -1.103406 7 6 0 -1.481783 -0.725168 -0.211666 8 1 0 -2.194836 -1.183533 -0.921038 9 6 0 -1.482314 0.724103 -0.211609 10 1 0 -2.195713 1.182001 -0.920935 11 6 0 -0.716325 1.504153 0.555513 12 1 0 -0.772140 2.599387 0.507017 13 1 0 0.017557 1.108286 1.270305 14 6 0 -0.715234 -1.504717 0.555405 15 1 0 0.018345 -1.108370 1.270243 16 1 0 -0.770246 -2.599988 0.506821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098759 0.000000 3 H 1.098478 1.848957 0.000000 4 C 1.326518 2.131103 2.130956 0.000000 5 H 2.130956 3.120382 2.513590 1.098478 0.000000 6 H 2.131102 2.513594 3.120382 1.098758 1.848956 7 C 3.579771 3.204126 4.193328 3.838841 4.607151 8 H 4.357662 3.749658 5.004903 4.703833 5.567130 9 C 3.838914 3.729601 4.607199 3.579698 4.193135 10 H 4.703961 4.472922 5.567238 4.357548 5.004604 11 C 3.664184 3.937754 4.343095 3.071644 3.361477 12 H 4.427477 4.780158 5.145006 3.564480 3.660880 13 H 3.177211 3.683935 3.632674 2.674860 2.761479 14 C 3.071641 2.818087 3.361654 3.664201 4.343260 15 H 2.674770 2.828222 2.761456 3.177337 3.632989 16 H 3.564477 3.127079 3.661174 4.427481 5.145225 6 7 8 9 10 6 H 0.000000 7 C 3.729383 0.000000 8 H 4.472568 1.105329 0.000000 9 C 3.204067 1.449271 2.156398 0.000000 10 H 3.749530 2.156398 2.365534 1.105329 0.000000 11 C 2.818328 2.478782 3.404387 1.335550 2.114773 12 H 3.127438 3.474588 4.286477 2.130131 2.464667 13 H 2.828574 2.793889 3.866407 2.143194 3.115370 14 C 3.937618 1.335550 2.114773 2.478782 3.404387 15 H 3.683998 2.143194 3.115371 2.793889 3.866408 16 H 4.779939 2.130131 2.464667 3.474588 4.286477 11 12 13 14 15 11 C 0.000000 12 H 1.097727 0.000000 13 H 1.098282 1.851922 0.000000 14 C 3.008871 4.104784 2.806395 0.000000 15 H 2.806395 3.867149 2.216656 1.098282 0.000000 16 H 4.104784 5.199375 3.867148 1.097727 1.851921 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1845868 2.2996125 1.6595525 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8739924979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000435 0.000000 -0.000092 Rot= 1.000000 0.000000 -0.000302 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775629979074E-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 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.36D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001035391 -0.000130497 0.000127192 2 1 0.000072400 0.000075428 0.000220649 3 1 0.000103080 0.000074362 -0.000199827 4 6 0.001035483 0.000131284 0.000127126 5 1 0.000103156 -0.000074399 -0.000199831 6 1 0.000072477 -0.000075260 0.000220654 7 6 -0.000843605 -0.000057664 0.000304615 8 1 -0.000085062 0.000016025 0.000117623 9 6 -0.000843758 0.000057021 0.000304719 10 1 -0.000085053 -0.000016115 0.000117680 11 6 -0.000246681 -0.000058512 -0.000412469 12 1 -0.000023612 -0.000003645 -0.000025415 13 1 -0.000011961 0.000017015 -0.000132456 14 6 -0.000246716 0.000058332 -0.000412437 15 1 -0.000011937 -0.000016996 -0.000132393 16 1 -0.000023602 0.000003624 -0.000025430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035483 RMS 0.000309836 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 = 0.000000171 at pt 15 Maximum DWI gradient std dev = 0.079560444 at pt 143 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.48001 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110125 -0.662461 -0.354116 2 1 0 1.544570 -1.256324 -1.085549 3 1 0 2.669671 -1.255643 0.381965 4 6 0 2.109557 0.664027 -0.354375 5 1 0 2.668592 1.257976 0.381474 6 1 0 1.543494 1.257119 -1.086041 7 6 0 -1.494969 -0.725182 -0.207473 8 1 0 -2.217537 -1.183470 -0.907216 9 6 0 -1.495502 0.724107 -0.207414 10 1 0 -2.218421 1.181920 -0.907106 11 6 0 -0.719633 1.504255 0.549564 12 1 0 -0.776471 2.599479 0.502020 13 1 0 0.023991 1.108511 1.254345 14 6 0 -0.718542 -1.504821 0.549457 15 1 0 0.024773 -1.108588 1.254289 16 1 0 -0.774573 -2.600083 0.501822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098873 0.000000 3 H 1.098531 1.849175 0.000000 4 C 1.326488 2.131097 2.130975 0.000000 5 H 2.130975 3.120463 2.513619 1.098531 0.000000 6 H 2.131097 2.513444 3.120463 1.098872 1.849175 7 C 3.608621 3.208103 4.239464 3.865758 4.649195 8 H 4.393863 3.767036 5.054899 4.737364 5.612098 9 C 3.865830 3.732997 4.649241 3.608553 4.239279 10 H 4.737494 4.487424 5.612206 4.393758 5.054614 11 C 3.676795 3.926958 4.374072 3.086648 3.401320 12 H 4.439106 4.772298 5.172260 3.578903 3.699003 13 H 3.174184 3.657828 3.653750 2.671166 2.788935 14 C 3.086644 2.802975 3.401490 3.676813 4.374236 15 H 2.671084 2.794002 2.788917 3.174316 3.654068 16 H 3.578896 3.115102 3.699284 4.439109 5.172475 6 7 8 9 10 6 H 0.000000 7 C 3.732782 0.000000 8 H 4.487072 1.105339 0.000000 9 C 3.208050 1.449289 2.156365 0.000000 10 H 3.766918 2.156365 2.365391 1.105339 0.000000 11 C 2.803216 2.478838 3.404378 1.335522 2.114746 12 H 3.115462 3.474621 4.286412 2.130099 2.464615 13 H 2.794347 2.794025 3.866519 2.143213 3.115392 14 C 3.926828 1.335522 2.114746 2.478838 3.404378 15 H 3.657899 2.143213 3.115392 2.794026 3.866520 16 H 4.772081 2.130099 2.464615 3.474621 4.286412 11 12 13 14 15 11 C 0.000000 12 H 1.097729 0.000000 13 H 1.098319 1.851950 0.000000 14 C 3.009076 4.104983 2.806728 0.000000 15 H 2.806728 3.867514 2.217099 1.098319 0.000000 16 H 4.104983 5.199563 3.867514 1.097729 1.851950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1997861 2.2714062 1.6423841 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7255025015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000428 0.000000 -0.000091 Rot= 1.000000 0.000000 -0.000313 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.773849483084E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000987423 -0.000158721 0.000135617 2 1 0.000087872 0.000091775 0.000255561 3 1 0.000079833 0.000090751 -0.000234121 4 6 0.000987462 0.000159473 0.000135576 5 1 0.000079919 -0.000090822 -0.000234111 6 1 0.000087960 -0.000091582 0.000255586 7 6 -0.000807028 -0.000058561 0.000298704 8 1 -0.000079366 0.000015854 0.000115770 9 6 -0.000807200 0.000057956 0.000298836 10 1 -0.000079354 -0.000015947 0.000115847 11 6 -0.000233719 -0.000060429 -0.000415875 12 1 -0.000021536 -0.000003616 -0.000026312 13 1 -0.000013495 0.000016163 -0.000129519 14 6 -0.000233778 0.000060250 -0.000415800 15 1 -0.000013467 -0.000016139 -0.000129432 16 1 -0.000021525 0.000003595 -0.000026327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987462 RMS 0.000301611 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 = 0.000000213 at pt 45 Maximum DWI gradient std dev = 0.097661868 at pt 142 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 8.72944 # 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 2.125370 -0.662441 -0.351976 2 1 0 1.537699 -1.256231 -1.066020 3 1 0 2.707034 -1.255660 0.366808 4 6 0 2.124803 0.664019 -0.352235 5 1 0 2.705960 1.258015 0.366319 6 1 0 1.536627 1.257027 -1.066511 7 6 0 -1.507890 -0.725196 -0.203305 8 1 0 -2.239713 -1.183418 -0.893419 9 6 0 -1.508425 0.724111 -0.203244 10 1 0 -2.240605 1.181850 -0.893300 11 6 0 -0.722830 1.504339 0.543505 12 1 0 -0.780534 2.599557 0.496814 13 1 0 0.030153 1.108697 1.238390 14 6 0 -0.721740 -1.504907 0.543400 15 1 0 0.030928 -1.108768 1.238343 16 1 0 -0.778632 -2.600164 0.496614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099000 0.000000 3 H 1.098586 1.849417 0.000000 4 C 1.326461 2.131089 2.131005 0.000000 5 H 2.131005 3.120554 2.513675 1.098587 0.000000 6 H 2.131089 2.513258 3.120553 1.099000 1.849416 7 C 3.636843 3.209656 4.286258 3.892116 4.691922 8 H 4.429281 3.782055 5.105262 4.770211 5.657492 9 C 3.892187 3.734302 4.691967 3.636779 4.286082 10 H 4.770344 4.499961 5.657602 4.429186 5.104992 11 C 3.689047 3.914244 4.405995 3.101210 3.442190 12 H 4.450321 4.762747 5.200263 3.592795 3.737968 13 H 3.171140 3.629860 3.676347 2.667468 2.818288 14 C 3.101207 2.785164 3.442354 3.689067 4.406157 15 H 2.667398 2.757208 2.818279 3.171281 3.676667 16 H 3.592785 3.100544 3.738237 4.450323 5.200471 6 7 8 9 10 6 H 0.000000 7 C 3.734089 0.000000 8 H 4.499609 1.105346 0.000000 9 C 3.209607 1.449308 2.156337 0.000000 10 H 3.781949 2.156337 2.365268 1.105346 0.000000 11 C 2.785401 2.478885 3.404368 1.335496 2.114721 12 H 3.100904 3.474651 4.286356 2.130072 2.464572 13 H 2.757541 2.794141 3.866613 2.143231 3.115413 14 C 3.914118 1.335496 2.114721 2.478886 3.404368 15 H 3.629941 2.143231 3.115413 2.794142 3.866613 16 H 4.762532 2.130072 2.464572 3.474651 4.286356 11 12 13 14 15 11 C 0.000000 12 H 1.097730 0.000000 13 H 1.098354 1.851975 0.000000 14 C 3.009247 4.105150 2.807006 0.000000 15 H 2.807006 3.867818 2.217465 1.098354 0.000000 16 H 4.105150 5.199721 3.867817 1.097730 1.851975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2155178 2.2443523 1.6257664 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5849050409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000421 0.000000 -0.000089 Rot= 1.000000 0.000000 -0.000321 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772106975257E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000946377 -0.000188517 0.000139950 2 1 0.000108811 0.000108934 0.000289659 3 1 0.000052324 0.000108162 -0.000268756 4 6 0.000946348 0.000189240 0.000139937 5 1 0.000052423 -0.000108265 -0.000268725 6 1 0.000108913 -0.000108716 0.000289708 7 6 -0.000771229 -0.000058033 0.000290264 8 1 -0.000074203 0.000015311 0.000112149 9 6 -0.000771423 0.000057469 0.000290432 10 1 -0.000074188 -0.000015407 0.000112250 11 6 -0.000227071 -0.000060646 -0.000412519 12 1 -0.000020051 -0.000003493 -0.000026815 13 1 -0.000014928 0.000014915 -0.000124213 14 6 -0.000227163 0.000060461 -0.000412392 15 1 -0.000014898 -0.000014886 -0.000124098 16 1 -0.000020040 0.000003473 -0.000026832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946377 RMS 0.000294987 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 = 0.000000273 at pt 47 Maximum DWI gradient std dev = 0.118942272 at pt 48 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 8.97888 # 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 2.140357 -0.662423 -0.349778 2 1 0 1.529540 -1.256119 -1.044420 3 1 0 2.745207 -1.255689 0.349651 4 6 0 2.139792 0.664012 -0.350035 5 1 0 2.744135 1.258065 0.349164 6 1 0 1.528470 1.256917 -1.044907 7 6 0 -1.520533 -0.725211 -0.199196 8 1 0 -2.261228 -1.183376 -0.879822 9 6 0 -1.521071 0.724115 -0.199133 10 1 0 -2.262131 1.181791 -0.879692 11 6 0 -0.726034 1.504406 0.537443 12 1 0 -0.784433 2.599619 0.491485 13 1 0 0.035802 1.108842 1.222708 14 6 0 -0.724944 -1.504976 0.537341 15 1 0 0.036567 -1.108908 1.222674 16 1 0 -0.782527 -2.600229 0.491282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099136 0.000000 3 H 1.098639 1.849670 0.000000 4 C 1.326435 2.131075 2.131042 0.000000 5 H 2.131042 3.120646 2.513754 1.098639 0.000000 6 H 2.131074 2.513036 3.120646 1.099135 1.849670 7 C 3.664523 3.209238 4.333495 3.917993 4.735132 8 H 4.463888 3.795037 5.155699 4.802343 5.703044 9 C 3.918065 3.733907 4.735178 3.664464 4.333326 10 H 4.802482 4.510798 5.703159 4.463805 5.155444 11 C 3.701150 3.900051 4.438795 3.115580 3.483993 12 H 4.461282 4.751861 5.228946 3.606358 3.777674 13 H 3.168477 3.600578 3.700556 2.664239 2.849635 14 C 3.115578 2.765248 3.484153 3.701170 4.438955 15 H 2.664186 2.718521 2.849639 3.168630 3.700879 16 H 3.606345 3.083937 3.777930 4.461281 5.229147 6 7 8 9 10 6 H 0.000000 7 C 3.733695 0.000000 8 H 4.510443 1.105349 0.000000 9 C 3.209192 1.449326 2.156315 0.000000 10 H 3.794943 2.156315 2.365167 1.105350 0.000000 11 C 2.765479 2.478923 3.404356 1.335471 2.114698 12 H 3.084294 3.474677 4.286312 2.130048 2.464540 13 H 2.718835 2.794234 3.866685 2.143245 3.115430 14 C 3.899929 1.335471 2.114698 2.478923 3.404356 15 H 3.600671 2.143245 3.115430 2.794234 3.866685 16 H 4.751648 2.130048 2.464540 3.474677 4.286312 11 12 13 14 15 11 C 0.000000 12 H 1.097732 0.000000 13 H 1.098386 1.851996 0.000000 14 C 3.009383 4.105283 2.807225 0.000000 15 H 2.807225 3.868056 2.217750 1.098386 0.000000 16 H 4.105283 5.199848 3.868056 1.097732 1.851996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2315811 2.2182040 1.6096081 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4503434732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000414 0.000000 -0.000087 Rot= 1.000000 0.000000 -0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770402365034E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000912970 -0.000217338 0.000139107 2 1 0.000134201 0.000125359 0.000319192 3 1 0.000021546 0.000125179 -0.000300245 4 6 0.000912860 0.000218038 0.000139126 5 1 0.000021658 -0.000125311 -0.000300189 6 1 0.000134320 -0.000125120 0.000319269 7 6 -0.000736048 -0.000055923 0.000278717 8 1 -0.000069581 0.000014374 0.000106537 9 6 -0.000736253 0.000055403 0.000278918 10 1 -0.000069561 -0.000014473 0.000106665 11 6 -0.000227481 -0.000059049 -0.000400600 12 1 -0.000019238 -0.000003282 -0.000026770 13 1 -0.000016300 0.000013282 -0.000116331 14 6 -0.000227601 0.000058848 -0.000400419 15 1 -0.000016265 -0.000013249 -0.000116188 16 1 -0.000019228 0.000003262 -0.000026788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912970 RMS 0.000289535 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 = 0.000000357 at pt 15 Maximum DWI gradient std dev = 0.138454216 at pt 140 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 9.22833 # 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 2.155239 -0.662405 -0.347613 2 1 0 1.520724 -1.255990 -1.020996 3 1 0 2.783882 -1.255728 0.330533 4 6 0 2.154674 0.664006 -0.347868 5 1 0 2.782812 1.258123 0.330050 6 1 0 1.519655 1.256791 -1.021479 7 6 0 -1.532908 -0.725225 -0.195182 8 1 0 -2.281977 -1.183346 -0.866614 9 6 0 -1.533449 0.724120 -0.195115 10 1 0 -2.282892 1.181742 -0.866469 11 6 0 -0.729387 1.504455 0.531505 12 1 0 -0.788305 2.599666 0.486140 13 1 0 0.040674 1.108944 1.207590 14 6 0 -0.728299 -1.505027 0.531406 15 1 0 0.041427 -1.109004 1.207571 16 1 0 -0.786395 -2.600278 0.485935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099271 0.000000 3 H 1.098684 1.849919 0.000000 4 C 1.326411 2.131051 2.131081 0.000000 5 H 2.131081 3.120730 2.513851 1.098684 0.000000 6 H 2.131051 2.512781 3.120730 1.099271 1.849919 7 C 3.691830 3.207545 4.380923 3.943544 4.778596 8 H 4.497735 3.806526 5.205894 4.833806 5.748466 9 C 3.943618 3.732410 4.778645 3.691775 4.380762 10 H 4.833953 4.520388 5.748589 4.497665 5.205656 11 C 3.713381 3.885012 4.472366 3.130090 3.526586 12 H 4.472214 4.740164 5.258212 3.619872 3.817981 13 H 3.166657 3.570722 3.726405 2.662032 2.882994 14 C 3.130092 2.744098 3.526743 3.713403 4.472522 15 H 2.662001 2.678887 2.883016 3.166823 3.726732 16 H 3.619857 3.066064 3.818226 4.472210 5.258403 6 7 8 9 10 6 H 0.000000 7 C 3.732197 0.000000 8 H 4.520028 1.105350 0.000000 9 C 3.207500 1.449345 2.156300 0.000000 10 H 3.806445 2.156300 2.365088 1.105350 0.000000 11 C 2.744319 2.478950 3.404342 1.335446 2.114676 12 H 3.066415 3.474699 4.286278 2.130029 2.464518 13 H 2.679177 2.794299 3.866733 2.143253 3.115442 14 C 3.884892 1.335446 2.114676 2.478951 3.404342 15 H 3.570827 2.143253 3.115442 2.794299 3.866733 16 H 4.739952 2.130029 2.464518 3.474699 4.286278 11 12 13 14 15 11 C 0.000000 12 H 1.097732 0.000000 13 H 1.098414 1.852012 0.000000 14 C 3.009483 4.105382 2.807382 0.000000 15 H 2.807382 3.868224 2.217949 1.098414 0.000000 16 H 4.105382 5.199944 3.868224 1.097732 1.852011 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2477227 2.1926353 1.5937784 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3191582393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000408 0.000000 -0.000086 Rot= 1.000000 0.000000 -0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.768739767894E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.05D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-09 Max=8.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000887497 -0.000241855 0.000132194 2 1 0.000161754 0.000139069 0.000339926 3 1 -0.000010373 0.000139908 -0.000324413 4 6 0.000887302 0.000242536 0.000132241 5 1 -0.000010245 -0.000140059 -0.000324329 6 1 0.000161891 -0.000138816 0.000340030 7 6 -0.000701337 -0.000052217 0.000263664 8 1 -0.000065450 0.000013065 0.000098902 9 6 -0.000701554 0.000051739 0.000263902 10 1 -0.000065425 -0.000013166 0.000099050 11 6 -0.000235151 -0.000055698 -0.000378781 12 1 -0.000019156 -0.000003000 -0.000026015 13 1 -0.000017671 0.000011342 -0.000105980 14 6 -0.000235300 0.000055477 -0.000378542 15 1 -0.000017634 -0.000011306 -0.000105817 16 1 -0.000019147 0.000002980 -0.000026032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887497 RMS 0.000284509 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 = 0.000000420 at pt 15 Maximum DWI gradient std dev = 0.158321274 at pt 93 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 9.47778 # 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 2.170208 -0.662388 -0.345584 2 1 0 1.512015 -1.255850 -0.996165 3 1 0 2.822700 -1.255771 0.309643 4 6 0 2.169644 0.663999 -0.345835 5 1 0 2.821630 1.258186 0.309166 6 1 0 1.510945 1.256655 -0.996640 7 6 0 -1.545051 -0.725240 -0.191294 8 1 0 -2.301886 -1.183326 -0.853980 9 6 0 -1.545595 0.724124 -0.191223 10 1 0 -2.302816 1.181706 -0.853818 11 6 0 -0.733051 1.504485 0.525826 12 1 0 -0.792316 2.599696 0.480908 13 1 0 0.044511 1.109000 1.193322 14 6 0 -0.731966 -1.505059 0.525731 15 1 0 0.045250 -1.109055 1.193322 16 1 0 -0.790403 -2.600310 0.480701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099397 0.000000 3 H 1.098713 1.850143 0.000000 4 C 1.326387 2.131016 2.131115 0.000000 5 H 2.131115 3.120795 2.513957 1.098713 0.000000 6 H 2.131016 2.512505 3.120795 1.099396 1.850143 7 C 3.718992 3.205466 4.428278 3.968982 4.822068 8 H 4.530946 3.817239 5.255535 4.864710 5.793471 9 C 3.969060 3.730578 4.822121 3.718941 4.428123 10 H 4.864867 4.529335 5.793604 4.530890 5.255314 11 C 3.726072 3.869913 4.506564 3.145131 3.569785 12 H 4.483395 4.728310 5.287938 3.633680 3.858724 13 H 3.166170 3.541177 3.753846 2.661432 2.918284 14 C 3.145139 2.722815 3.569942 3.726095 4.506714 15 H 2.661426 2.639469 2.918328 3.166350 3.754177 16 H 3.633663 3.047922 3.858958 4.483386 5.288118 6 7 8 9 10 6 H 0.000000 7 C 3.730362 0.000000 8 H 4.528967 1.105348 0.000000 9 C 3.205421 1.449364 2.156290 0.000000 10 H 3.817170 2.156290 2.365032 1.105349 0.000000 11 C 2.723021 2.478967 3.404326 1.335422 2.114655 12 H 3.048265 3.474718 4.286255 2.130014 2.464508 13 H 2.639729 2.794334 3.866754 2.143253 3.115448 14 C 3.869797 1.335421 2.114655 2.478967 3.404326 15 H 3.541296 2.143253 3.115447 2.794334 3.866754 16 H 4.728099 2.130014 2.464508 3.474718 4.286255 11 12 13 14 15 11 C 0.000000 12 H 1.097732 0.000000 13 H 1.098437 1.852023 0.000000 14 C 3.009545 4.105444 2.807472 0.000000 15 H 2.807472 3.868318 2.218055 1.098437 0.000000 16 H 4.105444 5.200006 3.868319 1.097732 1.852022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2636476 2.1672701 1.5781197 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1880615819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000405 0.000000 -0.000085 Rot= 1.000000 0.000000 -0.000320 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767126884197E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000869329 -0.000258587 0.000118894 2 1 0.000187971 0.000148055 0.000348248 3 1 -0.000040243 0.000150292 -0.000337338 4 6 0.000869058 0.000259253 0.000118967 5 1 -0.000040101 -0.000150453 -0.000337229 6 1 0.000188123 -0.000147794 0.000348372 7 6 -0.000667050 -0.000047060 0.000245097 8 1 -0.000061739 0.000011457 0.000089458 9 6 -0.000667269 0.000046623 0.000245360 10 1 -0.000061712 -0.000011558 0.000089622 11 6 -0.000249260 -0.000050840 -0.000346851 12 1 -0.000019786 -0.000002675 -0.000024445 13 1 -0.000019076 0.000009239 -0.000093654 14 6 -0.000249429 0.000050598 -0.000346564 15 1 -0.000019038 -0.000009203 -0.000093477 16 1 -0.000019779 0.000002655 -0.000024460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869329 RMS 0.000278969 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 = 0.000000476 at pt 13 Maximum DWI gradient std dev = 0.175561178 at pt 92 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.72723 # 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 2.185467 -0.662370 -0.343795 2 1 0 1.504204 -1.255709 -0.970479 3 1 0 2.861277 -1.255812 0.287316 4 6 0 2.184902 0.663993 -0.344042 5 1 0 2.860206 1.258247 0.286846 6 1 0 1.503133 1.256518 -0.970947 7 6 0 -1.557007 -0.725254 -0.187566 8 1 0 -2.320914 -1.183318 -0.842096 9 6 0 -1.557555 0.724129 -0.187491 10 1 0 -2.321860 1.181682 -0.841916 11 6 0 -0.737188 1.504494 0.520543 12 1 0 -0.796644 2.599707 0.475936 13 1 0 0.047087 1.109006 1.180167 14 6 0 -0.736105 -1.505071 0.520453 15 1 0 0.047811 -1.109057 1.180187 16 1 0 -0.794727 -2.600324 0.475728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099502 0.000000 3 H 1.098723 1.850323 0.000000 4 C 1.326363 2.130969 2.131138 0.000000 5 H 2.131138 3.120831 2.514059 1.098723 0.000000 6 H 2.130969 2.512227 3.120831 1.099502 1.850323 7 C 3.746261 3.203958 4.475291 3.994543 4.865296 8 H 4.563679 3.827956 5.304331 4.895201 5.837787 9 C 3.994625 3.729236 4.865356 3.746213 4.475141 10 H 4.895370 4.538300 5.837932 4.563637 5.304127 11 C 3.739558 3.855607 4.541215 3.161101 3.613377 12 H 4.495118 4.717017 5.317987 3.648146 3.899720 13 H 3.167475 3.512883 3.782752 2.662988 2.955323 14 C 3.161116 2.702600 3.613536 3.739582 4.541360 15 H 2.663011 2.601529 2.955393 3.167671 3.783087 16 H 3.648129 3.030608 3.899946 4.495106 5.318155 6 7 8 9 10 6 H 0.000000 7 C 3.729015 0.000000 8 H 4.537922 1.105345 0.000000 9 C 3.203912 1.449383 2.156288 0.000000 10 H 3.827900 2.156288 2.365000 1.105345 0.000000 11 C 2.702789 2.478971 3.404307 1.335397 2.114636 12 H 3.030940 3.474730 4.286244 2.130003 2.464510 13 H 2.601753 2.794337 3.866746 2.143244 3.115446 14 C 3.855494 1.335397 2.114636 2.478971 3.404307 15 H 3.513016 2.143244 3.115446 2.794337 3.866746 16 H 4.716805 2.130003 2.464510 3.474731 4.286244 11 12 13 14 15 11 C 0.000000 12 H 1.097732 0.000000 13 H 1.098454 1.852029 0.000000 14 C 3.009565 4.105465 2.807491 0.000000 15 H 2.807491 3.868333 2.218063 1.098454 0.000000 16 H 4.105466 5.200031 3.868334 1.097732 1.852029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2790406 2.1417427 1.5624757 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0535922322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000403 0.000000 -0.000084 Rot= 1.000000 0.000000 -0.000308 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.765572823563E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000856466 -0.000264981 0.000099911 2 1 0.000208911 0.000150945 0.000342621 3 1 -0.000064510 0.000154719 -0.000336764 4 6 0.000856144 0.000265633 0.000100002 5 1 -0.000064355 -0.000154882 -0.000336637 6 1 0.000209074 -0.000150683 0.000342755 7 6 -0.000633238 -0.000040778 0.000223514 8 1 -0.000058394 0.000009661 0.000078710 9 6 -0.000633454 0.000040375 0.000223794 10 1 -0.000058367 -0.000009760 0.000078882 11 6 -0.000267622 -0.000044891 -0.000306356 12 1 -0.000020996 -0.000002334 -0.000022071 13 1 -0.000020455 0.000007158 -0.000080209 14 6 -0.000267797 0.000044630 -0.000306038 15 1 -0.000020418 -0.000007125 -0.000080027 16 1 -0.000020988 0.000002314 -0.000022087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856466 RMS 0.000272086 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 = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188403510 at pt 138 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.97665 # 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 2.201180 -0.662351 -0.342336 2 1 0 1.497964 -1.255577 -0.944543 3 1 0 2.899255 -1.255846 0.263987 4 6 0 2.200614 0.663986 -0.342579 5 1 0 2.898182 1.258299 0.263526 6 1 0 1.496890 1.256390 -0.945002 7 6 0 -1.568814 -0.725268 -0.184031 8 1 0 -2.339040 -1.183322 -0.831111 9 6 0 -1.569367 0.724134 -0.183951 10 1 0 -2.340002 1.181671 -0.830910 11 6 0 -0.741925 1.504480 0.515775 12 1 0 -0.801448 2.599697 0.471371 13 1 0 0.048247 1.108960 1.168324 14 6 0 -0.740845 -1.505060 0.515691 15 1 0 0.048955 -1.109009 1.168367 16 1 0 -0.799527 -2.600317 0.471160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099583 0.000000 3 H 1.098714 1.850449 0.000000 4 C 1.326338 2.130915 2.131145 0.000000 5 H 2.131144 3.120835 2.514145 1.098714 0.000000 6 H 2.130915 2.511967 3.120835 1.099583 1.850449 7 C 3.773841 3.203862 4.521712 4.020417 4.908045 8 H 4.596075 3.839360 5.352031 4.925410 5.881177 9 C 4.020504 3.729112 4.908111 3.773796 4.521567 10 H 4.925592 4.547864 5.881336 4.596048 5.351844 11 C 3.754115 3.842856 4.576133 3.178322 3.657132 12 H 4.507643 4.706935 5.348217 3.663586 3.940788 13 H 3.170924 3.486678 3.812923 2.667117 2.993842 14 C 3.178345 2.684546 3.657293 3.754140 4.576271 15 H 2.667171 2.566223 2.993940 3.171136 3.813264 16 H 3.663568 3.015130 3.941004 4.507626 5.348372 6 7 8 9 10 6 H 0.000000 7 C 3.728886 0.000000 8 H 4.547475 1.105339 0.000000 9 C 3.203815 1.449402 2.156294 0.000000 10 H 3.839316 2.156294 2.364994 1.105339 0.000000 11 C 2.684718 2.478962 3.404286 1.335372 2.114620 12 H 3.015451 3.474737 4.286244 2.129996 2.464525 13 H 2.566408 2.794306 3.866710 2.143226 3.115439 14 C 3.842745 1.335372 2.114620 2.478962 3.404286 15 H 3.486827 2.143225 3.115439 2.794306 3.866710 16 H 4.706723 2.129996 2.464525 3.474737 4.286244 11 12 13 14 15 11 C 0.000000 12 H 1.097731 0.000000 13 H 1.098466 1.852031 0.000000 14 C 3.009540 4.105443 2.807437 0.000000 15 H 2.807435 3.868267 2.217970 1.098466 0.000000 16 H 4.105443 5.200014 3.868268 1.097731 1.852031 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2936062 2.1157817 1.5467306 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9128277662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000403 0.000000 -0.000083 Rot= 1.000000 0.000000 -0.000291 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.764085099042E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.02D-08 Max=4.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.58D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.54D-09 Max=7.78D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000845598 -0.000260685 0.000077179 2 1 0.000221694 0.000147731 0.000324678 3 1 -0.000080641 0.000152790 -0.000323428 4 6 0.000845264 0.000261323 0.000077273 5 1 -0.000080479 -0.000152948 -0.000323295 6 1 0.000221860 -0.000147473 0.000324807 7 6 -0.000599992 -0.000033863 0.000199996 8 1 -0.000055362 0.000007817 0.000067416 9 6 -0.000600202 0.000033487 0.000200283 10 1 -0.000055336 -0.000007912 0.000067587 11 6 -0.000286938 -0.000038388 -0.000260705 12 1 -0.000022518 -0.000002001 -0.000019089 13 1 -0.000021684 0.000005272 -0.000066696 14 6 -0.000287104 0.000038113 -0.000260380 15 1 -0.000021651 -0.000005244 -0.000066520 16 1 -0.000022510 0.000001981 -0.000019105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845598 RMS 0.000263488 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 = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195578617 at pt 137 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 10.22606 # 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 2.217428 -0.662333 -0.341264 2 1 0 1.493700 -1.255460 -0.918867 3 1 0 2.936364 -1.255868 0.240085 4 6 0 2.216861 0.663979 -0.341502 5 1 0 2.935289 1.258338 0.239632 6 1 0 1.492626 1.256280 -0.919317 7 6 0 -1.580490 -0.725282 -0.180716 8 1 0 -2.356258 -1.183339 -0.821128 9 6 0 -1.581047 0.724139 -0.180632 10 1 0 -2.357237 1.181674 -0.820906 11 6 0 -0.747327 1.504442 0.511605 12 1 0 -0.806829 2.599664 0.467331 13 1 0 0.047940 1.108865 1.157910 14 6 0 -0.746251 -1.505026 0.511526 15 1 0 0.048632 -1.108912 1.157976 16 1 0 -0.804905 -2.600288 0.467118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099640 0.000000 3 H 1.098690 1.850527 0.000000 4 C 1.326312 2.130858 2.131136 0.000000 5 H 2.131136 3.120814 2.514206 1.098690 0.000000 6 H 2.130859 2.511740 3.120814 1.099639 1.850526 7 C 3.801831 3.205714 4.567337 4.046699 4.950122 8 H 4.628210 3.851874 5.398452 4.955406 5.923468 9 C 4.046791 3.730666 4.950195 3.801790 4.567196 10 H 4.955601 4.558392 5.923641 4.628198 5.398283 11 C 3.769890 3.832168 4.611141 3.196965 3.700838 12 H 4.521126 4.698506 5.378500 3.680189 3.981765 13 H 3.176687 3.463128 3.844133 2.674019 3.033539 14 C 3.196995 2.669399 3.701002 3.769917 4.611274 15 H 2.674104 2.534359 3.033664 3.176917 3.844480 16 H 3.680170 3.002183 3.981972 4.521103 5.378643 6 7 8 9 10 6 H 0.000000 7 C 3.730437 0.000000 8 H 4.557992 1.105333 0.000000 9 C 3.205666 1.449421 2.156307 0.000000 10 H 3.851843 2.156307 2.365013 1.105333 0.000000 11 C 2.669552 2.478939 3.404263 1.335348 2.114610 12 H 3.002493 3.474736 4.286254 2.129992 2.464553 13 H 2.534506 2.794244 3.866648 2.143200 3.115428 14 C 3.832060 1.335348 2.114610 2.478939 3.404263 15 H 3.463293 2.143200 3.115428 2.794244 3.866648 16 H 4.698294 2.129992 2.464553 3.474736 4.286254 11 12 13 14 15 11 C 0.000000 12 H 1.097730 0.000000 13 H 1.098473 1.852029 0.000000 14 C 3.009468 4.105375 2.807308 0.000000 15 H 2.807306 3.868119 2.217778 1.098472 0.000000 16 H 4.105375 5.199952 3.868120 1.097730 1.852028 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3071222 2.0892798 1.5308402 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7640943698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000402 0.000000 -0.000080 Rot= 1.000000 0.000000 -0.000271 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.762667370093E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.00D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.69D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000833006 -0.000248282 0.000053487 2 1 0.000226132 0.000140096 0.000299125 3 1 -0.000088667 0.000145857 -0.000301390 4 6 0.000832704 0.000248905 0.000053566 5 1 -0.000088506 -0.000146011 -0.000301264 6 1 0.000226292 -0.000139840 0.000299237 7 6 -0.000567327 -0.000026951 0.000176007 8 1 -0.000052541 0.000006073 0.000056418 9 6 -0.000567521 0.000026595 0.000176282 10 1 -0.000052520 -0.000006160 0.000056580 11 6 -0.000303798 -0.000031925 -0.000214334 12 1 -0.000024014 -0.000001690 -0.000015845 13 1 -0.000022662 0.000003697 -0.000054069 14 6 -0.000303938 0.000031642 -0.000214034 15 1 -0.000022635 -0.000003674 -0.000053905 16 1 -0.000024005 0.000001670 -0.000015861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833006 RMS 0.000253453 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 = 0.000000435 at pt 11 Maximum DWI gradient std dev = 0.197087030 at pt 91 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.47546 # 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 2.234200 -0.662314 -0.340592 2 1 0 1.491486 -1.255361 -0.893735 3 1 0 2.972471 -1.255877 0.215907 4 6 0 2.233632 0.663973 -0.340827 5 1 0 2.971395 1.258365 0.215461 6 1 0 1.490411 1.256189 -0.894178 7 6 0 -1.592024 -0.725296 -0.177643 8 1 0 -2.372579 -1.183369 -0.812190 9 6 0 -1.592586 0.724143 -0.177553 10 1 0 -2.373575 1.181689 -0.811946 11 6 0 -0.753388 1.504381 0.508063 12 1 0 -0.812811 2.599610 0.463879 13 1 0 0.046220 1.108724 1.148943 14 6 0 -0.752314 -1.504968 0.507989 15 1 0 0.046896 -1.108772 1.149032 16 1 0 -0.810883 -2.600237 0.463664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099680 0.000000 3 H 1.098660 1.850573 0.000000 4 C 1.326287 2.130805 2.131117 0.000000 5 H 2.131117 3.120780 2.514243 1.098659 0.000000 6 H 2.130805 2.511550 3.120780 1.099680 1.850572 7 C 3.830210 3.209640 4.612051 4.073370 4.991416 8 H 4.660077 3.865596 5.443510 4.985182 5.964578 9 C 4.073466 3.734012 4.991496 3.830172 4.611916 10 H 4.985390 4.569967 5.964765 4.660080 5.443358 11 C 3.786880 3.823698 4.646117 3.217015 3.744348 12 H 4.535591 4.691875 5.408754 3.697980 4.022544 13 H 3.184736 3.442415 3.876189 2.683652 3.074155 14 C 3.217052 2.657399 3.744513 3.786908 4.646245 15 H 2.683766 2.506237 3.074305 3.184983 3.876543 16 H 3.697959 2.992010 4.022742 4.535564 5.408885 6 7 8 9 10 6 H 0.000000 7 C 3.733779 0.000000 8 H 4.569557 1.105326 0.000000 9 C 3.209593 1.449439 2.156329 0.000000 10 H 3.865579 2.156329 2.365058 1.105327 0.000000 11 C 2.657538 2.478903 3.404239 1.335325 2.114606 12 H 2.992311 3.474726 4.286275 2.129991 2.464592 13 H 2.506347 2.794155 3.866565 2.143170 3.115416 14 C 3.823595 1.335325 2.114606 2.478903 3.404239 15 H 3.442597 2.143170 3.115415 2.794155 3.866564 16 H 4.691663 2.129991 2.464592 3.474726 4.286275 11 12 13 14 15 11 C 0.000000 12 H 1.097729 0.000000 13 H 1.098474 1.852022 0.000000 14 C 3.009350 4.105261 2.807110 0.000000 15 H 2.807109 3.867896 2.217496 1.098473 0.000000 16 H 4.105261 5.199847 3.867897 1.097729 1.852021 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194798 2.0623038 1.5148348 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6072654890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000399 0.000000 -0.000075 Rot= 1.000000 0.000000 -0.000249 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.761319281083E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000815932 -0.000232508 0.000031549 2 1 0.000224975 0.000130838 0.000271923 3 1 -0.000091458 0.000136658 -0.000276503 4 6 0.000815688 0.000233114 0.000031606 5 1 -0.000091305 -0.000136812 -0.000276396 6 1 0.000225121 -0.000130581 0.000272012 7 6 -0.000535113 -0.000020653 0.000152907 8 1 -0.000049784 0.000004545 0.000046382 9 6 -0.000535301 0.000020310 0.000153170 10 1 -0.000049771 -0.000004624 0.000046529 11 6 -0.000315893 -0.000025999 -0.000171168 12 1 -0.000025197 -0.000001412 -0.000012710 13 1 -0.000023360 0.000002459 -0.000042911 14 6 -0.000316006 0.000025717 -0.000170901 15 1 -0.000023341 -0.000002443 -0.000042765 16 1 -0.000025186 0.000001392 -0.000012726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815932 RMS 0.000242709 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 = 0.000000387 at pt 61 Maximum DWI gradient std dev = 0.194791249 at pt 91 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.72486 # 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 2.251410 -0.662295 -0.340296 2 1 0 1.491115 -1.255277 -0.869155 3 1 0 3.007584 -1.255877 0.191544 4 6 0 2.250842 0.663967 -0.340528 5 1 0 3.006509 1.258382 0.191105 6 1 0 1.490041 1.256115 -0.869592 7 6 0 -1.603394 -0.725309 -0.174821 8 1 0 -2.388026 -1.183409 -0.804289 9 6 0 -1.603959 0.724147 -0.174727 10 1 0 -2.389038 1.181716 -0.804023 11 6 0 -0.760043 1.504300 0.505131 12 1 0 -0.819349 2.599536 0.461014 13 1 0 0.043210 1.108547 1.141371 14 6 0 -0.758971 -1.504891 0.505063 15 1 0 0.043871 -1.108595 1.141481 16 1 0 -0.817416 -2.600168 0.460795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099713 0.000000 3 H 1.098633 1.850611 0.000000 4 C 1.326262 2.130758 2.131094 0.000000 5 H 2.131093 3.120745 2.514259 1.098633 0.000000 6 H 2.130759 2.511392 3.120745 1.099712 1.850611 7 C 3.858868 3.215423 4.655840 4.100327 5.031911 8 H 4.691611 3.880349 5.487217 5.014676 6.004511 9 C 4.100427 3.738961 5.031996 3.858835 4.655712 10 H 5.014896 4.582441 6.004711 4.691629 5.487084 11 C 3.804960 3.817281 4.681018 3.238322 3.787612 12 H 4.550955 4.686915 5.438956 3.716849 4.063094 13 H 3.194896 3.424369 3.908988 2.695796 3.115541 14 C 3.238363 2.648333 3.787776 3.804990 4.681142 15 H 2.695937 2.481670 3.115714 3.195160 3.909350 16 H 3.716825 2.984428 4.063280 4.550924 5.439075 6 7 8 9 10 6 H 0.000000 7 C 3.738727 0.000000 8 H 4.582024 1.105320 0.000000 9 C 3.215379 1.449455 2.156357 0.000000 10 H 3.880347 2.156357 2.365125 1.105320 0.000000 11 C 2.648459 2.478856 3.404216 1.335305 2.114609 12 H 2.984723 3.474709 4.286305 2.129992 2.464641 13 H 2.481747 2.794046 3.866466 2.143139 3.115404 14 C 3.817183 1.335305 2.114609 2.478856 3.404216 15 H 3.424569 2.143138 3.115404 2.794045 3.866466 16 H 4.686705 2.129992 2.464642 3.474709 4.286305 11 12 13 14 15 11 C 0.000000 12 H 1.097728 0.000000 13 H 1.098470 1.852010 0.000000 14 C 3.009191 4.105107 2.806856 0.000000 15 H 2.806855 3.867611 2.217142 1.098469 0.000000 16 H 4.105108 5.199704 3.867612 1.097728 1.852009 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306802 2.0350387 1.4987936 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4434552835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000395 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760038005157E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.98D-08 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.54D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000793409 -0.000218116 0.000013062 2 1 0.000222268 0.000122629 0.000247854 3 1 -0.000093145 0.000128063 -0.000253840 4 6 0.000793236 0.000218705 0.000013086 5 1 -0.000093003 -0.000128222 -0.000253755 6 1 0.000222398 -0.000122367 0.000247920 7 6 -0.000503203 -0.000015324 0.000131507 8 1 -0.000046971 0.000003282 0.000037613 9 6 -0.000503384 0.000014992 0.000131757 10 1 -0.000046966 -0.000003353 0.000037745 11 6 -0.000322555 -0.000020864 -0.000133345 12 1 -0.000025927 -0.000001169 -0.000009931 13 1 -0.000023807 0.000001517 -0.000033369 14 6 -0.000322642 0.000020586 -0.000133118 15 1 -0.000023795 -0.000001507 -0.000033239 16 1 -0.000025915 0.000001149 -0.000009948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793409 RMS 0.000232003 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 = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191827813 at pt 137 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 10.97428 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.268944 -0.662276 -0.340330 2 1 0 1.492241 -1.255204 -0.844919 3 1 0 3.041808 -1.255871 0.166899 4 6 0 2.268378 0.663962 -0.340560 5 1 0 3.040735 1.258392 0.166463 6 1 0 1.491171 1.256052 -0.845354 7 6 0 -1.614567 -0.725321 -0.172256 8 1 0 -2.402623 -1.183458 -0.797396 9 6 0 -1.615137 0.724150 -0.172157 10 1 0 -2.403652 1.181753 -0.797109 11 6 0 -0.767205 1.504202 0.502769 12 1 0 -0.826363 2.599447 0.458694 13 1 0 0.039052 1.108343 1.135115 14 6 0 -0.766136 -1.504799 0.502704 15 1 0 0.039698 -1.108393 1.135247 16 1 0 -0.824425 -2.600083 0.458471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099745 0.000000 3 H 1.098615 1.850657 0.000000 4 C 1.326239 2.130719 2.131072 0.000000 5 H 2.131072 3.120719 2.514263 1.098615 0.000000 6 H 2.130719 2.511256 3.120719 1.099745 1.850656 7 C 3.887658 3.222656 4.698759 4.127433 5.071655 8 H 4.722719 3.895815 5.529641 5.043799 6.043327 9 C 4.127535 3.745164 5.071743 3.887631 4.698641 10 H 5.044030 4.595544 6.043538 4.722754 5.529529 11 C 3.823957 3.812569 4.715866 3.260671 3.830657 12 H 4.567078 4.683339 5.469128 3.736620 4.103446 13 H 3.206939 3.408614 3.942524 2.710164 3.157674 14 C 3.260715 2.641714 3.830818 3.823989 4.715988 15 H 2.710330 2.460182 3.157865 3.207221 3.942897 16 H 3.736591 2.979005 4.103618 4.567043 5.469238 6 7 8 9 10 6 H 0.000000 7 C 3.744931 0.000000 8 H 4.595121 1.105315 0.000000 9 C 3.222617 1.449471 2.156392 0.000000 10 H 3.895830 2.156392 2.365211 1.105315 0.000000 11 C 2.641832 2.478801 3.404194 1.335288 2.114619 12 H 2.979297 3.474686 4.286342 2.129994 2.464698 13 H 2.460229 2.793922 3.866358 2.143106 3.115394 14 C 3.812478 1.335288 2.114618 2.478801 3.404193 15 H 3.408835 2.143106 3.115393 2.793922 3.866358 16 H 4.683132 2.129994 2.464698 3.474686 4.286341 11 12 13 14 15 11 C 0.000000 12 H 1.097726 0.000000 13 H 1.098461 1.851993 0.000000 14 C 3.009001 4.104923 2.806561 0.000000 15 H 2.806559 3.867281 2.216737 1.098460 0.000000 16 H 4.104923 5.199530 3.867282 1.097726 1.851992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407896 2.0077073 1.4828100 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2743746533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000388 0.000000 -0.000061 Rot= 1.000000 0.000000 -0.000211 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758819946877E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.96D-08 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.15D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000766013 -0.000208147 -0.000001568 2 1 0.000221366 0.000117097 0.000229221 3 1 -0.000097103 0.000121963 -0.000236077 4 6 0.000765913 0.000208720 -0.000001581 5 1 -0.000096973 -0.000122135 -0.000236016 6 1 0.000221482 -0.000116824 0.000229264 7 6 -0.000471534 -0.000011014 0.000111962 8 1 -0.000044040 0.000002275 0.000030068 9 6 -0.000471711 0.000010694 0.000112205 10 1 -0.000044043 -0.000002339 0.000030188 11 6 -0.000324395 -0.000016530 -0.000101117 12 1 -0.000026209 -0.000000958 -0.000007586 13 1 -0.000024056 0.000000802 -0.000025274 14 6 -0.000324463 0.000016254 -0.000100925 15 1 -0.000024051 -0.000000798 -0.000025158 16 1 -0.000026195 0.000000938 -0.000007605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766013 RMS 0.000221838 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 = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191320087 at pt 68 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.22370 # 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 2.286691 -0.662259 -0.340648 2 1 0 1.494507 -1.255135 -0.820713 3 1 0 3.075271 -1.255864 0.141755 4 6 0 2.286128 0.663958 -0.340877 5 1 0 3.074203 1.258399 0.141321 6 1 0 1.493442 1.255996 -0.821147 7 6 0 -1.625511 -0.725333 -0.169953 8 1 0 -2.416379 -1.183513 -0.791489 9 6 0 -1.626086 0.724153 -0.169848 10 1 0 -2.417425 1.181797 -0.791180 11 6 0 -0.774793 1.504094 0.500933 12 1 0 -0.833768 2.599347 0.456866 13 1 0 0.033864 1.108124 1.130115 14 6 0 -0.773725 -1.504696 0.500873 15 1 0 0.034496 -1.108177 1.130267 16 1 0 -0.831826 -2.599989 0.456639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099782 0.000000 3 H 1.098607 1.850719 0.000000 4 C 1.326217 2.130686 2.131055 0.000000 5 H 2.131055 3.120706 2.514263 1.098607 0.000000 6 H 2.130687 2.511132 3.120706 1.099782 1.850718 7 C 3.916433 3.230897 4.740884 4.154547 5.110714 8 H 4.753297 3.911651 5.570853 5.072453 6.081083 9 C 4.154652 3.752240 5.110804 3.916413 4.740776 10 H 5.072694 4.608982 6.081304 4.753350 5.570763 11 C 3.843700 3.809175 4.750723 3.283856 3.873559 12 H 4.583816 4.680824 5.499321 3.757111 4.143664 13 H 3.220657 3.394732 3.976865 2.726499 3.200618 14 C 3.283901 2.636996 3.873713 3.843736 4.750844 15 H 2.726686 2.441220 3.200825 3.220959 3.977250 16 H 3.757075 2.975245 4.143818 4.583778 5.499422 6 7 8 9 10 6 H 0.000000 7 C 3.752011 0.000000 8 H 4.608556 1.105309 0.000000 9 C 3.230866 1.449486 2.156430 0.000000 10 H 3.911685 2.156430 2.365310 1.105309 0.000000 11 C 2.637108 2.478740 3.404173 1.335273 2.114632 12 H 2.975536 3.474659 4.286384 2.129998 2.464759 13 H 2.441241 2.793791 3.866246 2.143075 3.115384 14 C 3.809095 1.335273 2.114632 2.478740 3.404172 15 H 3.394975 2.143074 3.115383 2.793790 3.866245 16 H 4.680623 2.129998 2.464759 3.474659 4.286383 11 12 13 14 15 11 C 0.000000 12 H 1.097725 0.000000 13 H 1.098448 1.851971 0.000000 14 C 3.008790 4.104718 2.806239 0.000000 15 H 2.806238 3.866922 2.216301 1.098447 0.000000 16 H 4.104719 5.199337 3.866923 1.097725 1.851970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498850 1.9805137 1.4669700 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1017642587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000380 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000196 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.757661617184E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.95D-08 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000735050 -0.000203691 -0.000012827 2 1 0.000224131 0.000114769 0.000216185 3 1 -0.000105140 0.000119068 -0.000223643 4 6 0.000735018 0.000204249 -0.000012877 5 1 -0.000105022 -0.000119260 -0.000223602 6 1 0.000224235 -0.000114480 0.000216211 7 6 -0.000440138 -0.000007584 0.000093988 8 1 -0.000040990 0.000001480 0.000023526 9 6 -0.000440314 0.000007276 0.000094226 10 1 -0.000041000 -0.000001536 0.000023636 11 6 -0.000322582 -0.000012864 -0.000073575 12 1 -0.000026138 -0.000000777 -0.000005619 13 1 -0.000024174 0.000000252 -0.000018340 14 6 -0.000322636 0.000012592 -0.000073413 15 1 -0.000024177 -0.000000252 -0.000018237 16 1 -0.000026123 0.000000757 -0.000005639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735050 RMS 0.000212491 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 = 0.000000319 at pt 15 Maximum DWI gradient std dev = 0.195054283 at pt 137 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 11.47314 # 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 2.304553 -0.662241 -0.341212 2 1 0 1.497613 -1.255068 -0.796205 3 1 0 3.108078 -1.255857 0.115857 4 6 0 2.303994 0.663954 -0.341441 5 1 0 3.107017 1.258406 0.115423 6 1 0 1.496555 1.255943 -0.796641 7 6 0 -1.636191 -0.725343 -0.167922 8 1 0 -2.429284 -1.183573 -0.786571 9 6 0 -1.636769 0.724155 -0.167811 10 1 0 -2.430347 1.181845 -0.786239 11 6 0 -0.782742 1.503980 0.499595 12 1 0 -0.841498 2.599242 0.455491 13 1 0 0.027727 1.107899 1.126340 14 6 0 -0.781676 -1.504588 0.499539 15 1 0 0.028345 -1.107955 1.126514 16 1 0 -0.839549 -2.599890 0.455258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099825 0.000000 3 H 1.098610 1.850798 0.000000 4 C 1.326196 2.130658 2.131044 0.000000 5 H 2.131044 3.120704 2.514264 1.098610 0.000000 6 H 2.130659 2.511010 3.120704 1.099824 1.850797 7 C 3.945057 3.239765 4.782265 4.181544 5.149132 8 H 4.783236 3.927560 5.610880 5.100531 6.117801 9 C 4.181649 3.759861 5.149222 3.945046 4.782170 10 H 5.100783 4.622501 6.118032 4.783308 5.610815 11 C 3.864048 3.806766 4.785649 3.307707 3.916391 12 H 4.601049 4.679091 5.529583 3.778168 4.183808 13 H 3.235899 3.382360 4.012104 2.744605 3.244477 14 C 3.307751 2.633699 3.916537 3.864088 4.785772 15 H 2.744814 2.424302 3.244697 3.236222 4.012504 16 H 3.778125 2.972715 4.183942 4.601008 5.529676 6 7 8 9 10 6 H 0.000000 7 C 3.759638 0.000000 8 H 4.622073 1.105305 0.000000 9 C 3.239745 1.449499 2.156472 0.000000 10 H 3.927615 2.156472 2.365419 1.105305 0.000000 11 C 2.633809 2.478676 3.404154 1.335260 2.114649 12 H 2.973009 3.474630 4.286429 2.130003 2.464822 13 H 2.424300 2.793656 3.866132 2.143043 3.115374 14 C 3.806698 1.335260 2.114649 2.478676 3.404154 15 H 3.382629 2.143043 3.115373 2.793655 3.866132 16 H 4.678897 2.130004 2.464822 3.474630 4.286429 11 12 13 14 15 11 C 0.000000 12 H 1.097724 0.000000 13 H 1.098431 1.851944 0.000000 14 C 3.008568 4.104502 2.805904 0.000000 15 H 2.805903 3.866550 2.215854 1.098430 0.000000 16 H 4.104503 5.199133 3.866551 1.097724 1.851943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3580187 1.9536218 1.4513451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9271038077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000371 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000184 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.756559792140E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.94D-08 Max=4.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.34D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000701854 -0.000204543 -0.000021515 2 1 0.000231186 0.000115485 0.000207755 3 1 -0.000117768 0.000119293 -0.000215684 4 6 0.000701879 0.000205085 -0.000021602 5 1 -0.000117661 -0.000119510 -0.000215661 6 1 0.000231280 -0.000115174 0.000207765 7 6 -0.000409086 -0.000004850 0.000077209 8 1 -0.000037813 0.000000854 0.000017748 9 6 -0.000409263 0.000004556 0.000077448 10 1 -0.000037833 -0.000000904 0.000017852 11 6 -0.000318290 -0.000009759 -0.000049523 12 1 -0.000025822 -0.000000622 -0.000003930 13 1 -0.000024254 -0.000000167 -0.000012311 14 6 -0.000318338 0.000009491 -0.000049382 15 1 -0.000024266 0.000000163 -0.000012215 16 1 -0.000025805 0.000000603 -0.000003953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701879 RMS 0.000204129 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 = 0.000000323 at pt 15 Maximum DWI gradient std dev = 0.203930391 at pt 137 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 11.72258 # 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 2.322449 -0.662225 -0.341994 2 1 0 1.501347 -1.254997 -0.771101 3 1 0 3.140281 -1.255855 0.088958 4 6 0 2.321895 0.663952 -0.342225 5 1 0 3.139229 1.258416 0.088521 6 1 0 1.500299 1.255888 -0.771540 7 6 0 -1.646566 -0.725354 -0.166179 8 1 0 -2.441304 -1.183635 -0.782668 9 6 0 -1.647150 0.724157 -0.166062 10 1 0 -2.442384 1.181897 -0.782313 11 6 0 -0.791007 1.503863 0.498746 12 1 0 -0.849501 2.599135 0.454546 13 1 0 0.020687 1.107673 1.123798 14 6 0 -0.789942 -1.504477 0.498692 15 1 0 0.021290 -1.107735 1.123993 16 1 0 -0.847546 -2.599789 0.454307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099873 0.000000 3 H 1.098620 1.850894 0.000000 4 C 1.326177 2.130633 2.131041 0.000000 5 H 2.131041 3.120714 2.514272 1.098620 0.000000 6 H 2.130633 2.510885 3.120713 1.099872 1.850893 7 C 3.973409 3.248971 4.822907 4.208306 5.186912 8 H 4.812422 3.943314 5.649694 5.127926 6.153449 9 C 4.208411 3.767778 5.187001 3.973408 4.822828 10 H 5.128187 4.635903 6.153690 4.812515 5.649656 11 C 3.884893 3.805090 4.820684 3.332092 3.959203 12 H 4.618681 4.677930 5.559943 3.799674 4.223916 13 H 3.252567 3.371232 4.048336 2.764357 3.289351 14 C 3.332135 2.631468 3.959337 3.884939 4.820810 15 H 2.764585 2.409074 3.289581 3.252914 4.048755 16 H 3.799621 2.971092 4.224026 4.618638 5.560029 6 7 8 9 10 6 H 0.000000 7 C 3.767564 0.000000 8 H 4.635475 1.105300 0.000000 9 C 3.248965 1.449511 2.156515 0.000000 10 H 3.943392 2.156514 2.365533 1.105300 0.000000 11 C 2.631578 2.478612 3.404137 1.335250 2.114668 12 H 2.971390 3.474599 4.286477 2.130010 2.464886 13 H 2.409051 2.793522 3.866020 2.143013 3.115364 14 C 3.805037 1.335250 2.114668 2.478612 3.404137 15 H 3.371532 2.143013 3.115363 2.793521 3.866020 16 H 4.677747 2.130010 2.464886 3.474599 4.286477 11 12 13 14 15 11 C 0.000000 12 H 1.097723 0.000000 13 H 1.098410 1.851914 0.000000 14 C 3.008341 4.104282 2.805567 0.000000 15 H 2.805567 3.866176 2.215408 1.098410 0.000000 16 H 4.104282 5.198924 3.866176 1.097723 1.851913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3652066 1.9271570 1.4359935 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7515512959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000360 0.000000 -0.000036 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755511435221E-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 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667430 -0.000209998 -0.000028359 2 1 0.000242477 0.000118817 0.000202600 3 1 -0.000134814 0.000122222 -0.000210934 4 6 0.000667510 0.000210524 -0.000028482 5 1 -0.000134719 -0.000122470 -0.000210926 6 1 0.000242560 -0.000118478 0.000202598 7 6 -0.000378416 -0.000002696 0.000061323 8 1 -0.000034495 0.000000375 0.000012580 9 6 -0.000378600 0.000002415 0.000061568 10 1 -0.000034524 -0.000000418 0.000012680 11 6 -0.000312442 -0.000007170 -0.000027967 12 1 -0.000025346 -0.000000493 -0.000002428 13 1 -0.000024392 -0.000000468 -0.000007025 14 6 -0.000312488 0.000006904 -0.000027840 15 1 -0.000024413 0.000000459 -0.000006936 16 1 -0.000025327 0.000000475 -0.000002453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667510 RMS 0.000196877 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 = 0.000000339 at pt 17 Maximum DWI gradient std dev = 0.217910017 at pt 136 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 11.97202 # 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 2.340309 -0.662209 -0.342979 2 1 0 1.505574 -1.254920 -0.745158 3 1 0 3.171878 -1.255860 0.060846 4 6 0 2.339760 0.663950 -0.343213 5 1 0 3.170837 1.258431 0.060403 6 1 0 1.504537 1.255829 -0.745603 7 6 0 -1.656597 -0.725364 -0.164745 8 1 0 -2.452389 -1.183699 -0.779826 9 6 0 -1.657186 0.724159 -0.164622 10 1 0 -2.453489 1.181951 -0.779445 11 6 0 -0.799555 1.503747 0.498387 12 1 0 -0.857743 2.599028 0.454030 13 1 0 0.012766 1.107452 1.122516 14 6 0 -0.798492 -1.504368 0.498336 15 1 0 0.013352 -1.107519 1.122734 16 1 0 -0.855781 -2.599688 0.453782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099926 0.000000 3 H 1.098637 1.851003 0.000000 4 C 1.326159 2.130608 2.131045 0.000000 5 H 2.131045 3.120732 2.514292 1.098637 0.000000 6 H 2.130608 2.510749 3.120731 1.099925 1.851002 7 C 4.001376 3.258317 4.862765 4.234727 5.224008 8 H 4.840738 3.958756 5.687206 5.154526 6.187945 9 C 4.234831 3.775821 5.224095 4.001387 4.862704 10 H 5.154797 4.649053 6.188196 4.840854 5.687200 11 C 3.906150 3.803980 4.855837 3.356911 4.002003 12 H 4.636639 4.677203 5.590402 3.821538 4.263989 13 H 3.270601 3.361173 4.085630 2.785670 3.335310 14 C 3.356950 2.630061 4.002123 3.906205 4.855967 15 H 2.785919 2.395303 3.335550 3.270975 4.086072 16 H 3.821472 2.970161 4.264072 4.636596 5.590482 6 7 8 9 10 6 H 0.000000 7 C 3.775618 0.000000 8 H 4.648627 1.105297 0.000000 9 C 3.258329 1.449522 2.156558 0.000000 10 H 3.958861 2.156558 2.365650 1.105297 0.000000 11 C 2.630174 2.478548 3.404123 1.335241 2.114688 12 H 2.970466 3.474569 4.286527 2.130017 2.464949 13 H 2.395260 2.793390 3.865911 2.142984 3.115353 14 C 3.803947 1.335241 2.114688 2.478548 3.404123 15 H 3.361508 2.142983 3.115352 2.793390 3.865911 16 H 4.677033 2.130017 2.464949 3.474569 4.286527 11 12 13 14 15 11 C 0.000000 12 H 1.097722 0.000000 13 H 1.098387 1.851880 0.000000 14 C 3.008115 4.104063 2.805235 0.000000 15 H 2.805235 3.865807 2.214971 1.098386 0.000000 16 H 4.104063 5.198716 3.865807 1.097722 1.851879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714325 1.9012163 1.4209644 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5760003685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000348 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.754513662755E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.24D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000632405 -0.000219244 -0.000033867 2 1 0.000257672 0.000124302 0.000199450 3 1 -0.000155864 0.000127383 -0.000208140 4 6 0.000632535 0.000219754 -0.000034027 5 1 -0.000155779 -0.000127666 -0.000208145 6 1 0.000257745 -0.000123930 0.000199437 7 6 -0.000348142 -0.000001087 0.000046208 8 1 -0.000030986 0.000000039 0.000007955 9 6 -0.000348340 0.000000819 0.000046471 10 1 -0.000031028 -0.000000075 0.000008055 11 6 -0.000305620 -0.000005129 -0.000008323 12 1 -0.000024768 -0.000000395 -0.000001047 13 1 -0.000024687 -0.000000645 -0.000002418 14 6 -0.000305672 0.000004866 -0.000008201 15 1 -0.000024724 0.000000630 -0.000002333 16 1 -0.000024746 0.000000378 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632535 RMS 0.000190832 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 = 0.000000363 at pt 17 Maximum DWI gradient std dev = 0.236719951 at pt 136 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 12.22146 # 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 2.358068 -0.662193 -0.344156 2 1 0 1.510224 -1.254834 -0.718188 3 1 0 3.202811 -1.255873 0.031349 4 6 0 2.357527 0.663949 -0.344394 5 1 0 3.201785 1.258453 0.030899 6 1 0 1.509201 1.255764 -0.718642 7 6 0 -1.666241 -0.725373 -0.163643 8 1 0 -2.462483 -1.183762 -0.778095 9 6 0 -1.666836 0.724160 -0.163511 10 1 0 -2.463605 1.182006 -0.777685 11 6 0 -0.808363 1.503633 0.498528 12 1 0 -0.866201 2.598922 0.453951 13 1 0 0.003975 1.107238 1.122529 14 6 0 -0.807301 -1.504261 0.498481 15 1 0 0.004542 -1.107312 1.122773 16 1 0 -0.864231 -2.599589 0.453694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099984 0.000000 3 H 1.098658 1.851124 0.000000 4 C 1.326143 2.130581 2.131057 0.000000 5 H 2.131057 3.120757 2.514326 1.098658 0.000000 6 H 2.130581 2.510599 3.120756 1.099983 1.851123 7 C 4.028851 3.267687 4.901747 4.260703 5.260331 8 H 4.868064 3.973793 5.723282 5.180215 6.221158 9 C 4.260805 3.783886 5.260415 4.028876 4.901707 10 H 5.180498 4.661872 6.221420 4.868207 5.723312 11 C 3.927748 3.803338 4.891078 3.382076 4.044759 12 H 4.654864 4.676830 5.620934 3.843683 4.303991 13 H 3.289955 3.352075 4.124017 2.808482 3.382382 14 C 3.382111 2.629338 4.044862 3.927812 4.891215 15 H 2.808754 2.382851 3.382633 3.290363 4.124488 16 H 3.843602 2.969799 4.304042 4.654820 5.621008 6 7 8 9 10 6 H 0.000000 7 C 3.783697 0.000000 8 H 4.661448 1.105294 0.000000 9 C 3.267719 1.449533 2.156602 0.000000 10 H 3.973930 2.156602 2.365769 1.105294 0.000000 11 C 2.629457 2.478485 3.404111 1.335234 2.114709 12 H 2.970115 3.474539 4.286578 2.130026 2.465011 13 H 2.382788 2.793263 3.865807 2.142955 3.115342 14 C 3.803328 1.335234 2.114709 2.478486 3.404111 15 H 3.352453 2.142955 3.115341 2.793263 3.865808 16 H 4.676676 2.130026 2.465011 3.474539 4.286578 11 12 13 14 15 11 C 0.000000 12 H 1.097721 0.000000 13 H 1.098362 1.851844 0.000000 14 C 3.007893 4.103847 2.804911 0.000000 15 H 2.804911 3.865448 2.214550 1.098361 0.000000 16 H 4.103847 5.198512 3.865448 1.097721 1.851843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766589 1.8758784 1.4063014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4011650920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000334 0.000000 -0.000017 Rot= 1.000000 0.000000 -0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.753563816166E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.19D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597067 -0.000231561 -0.000038318 2 1 0.000276358 0.000131530 0.000197199 3 1 -0.000180455 0.000134352 -0.000206206 4 6 0.000597248 0.000232055 -0.000038506 5 1 -0.000180384 -0.000134679 -0.000206223 6 1 0.000276416 -0.000131117 0.000197175 7 6 -0.000318256 -0.000000056 0.000031916 8 1 -0.000027240 -0.000000146 0.000003905 9 6 -0.000318462 -0.000000202 0.000032186 10 1 -0.000027293 0.000000117 0.000003995 11 6 -0.000298126 -0.000003727 0.000009622 12 1 -0.000024114 -0.000000332 0.000000246 13 1 -0.000025221 -0.000000686 0.000001492 14 6 -0.000298176 0.000003470 0.000009731 15 1 -0.000025269 0.000000665 0.000001566 16 1 -0.000024092 0.000000316 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597248 RMS 0.000186062 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 = 0.000000395 at pt 19 Maximum DWI gradient std dev = 0.259957883 at pt 135 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.47089 # 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 2.375667 -0.662179 -0.345514 2 1 0 1.515279 -1.254738 -0.690051 3 1 0 3.232981 -1.255895 0.000342 4 6 0 2.375135 0.663950 -0.345758 5 1 0 3.231971 1.258482 -0.000118 6 1 0 1.514273 1.255692 -0.690515 7 6 0 -1.675457 -0.725382 -0.162889 8 1 0 -2.471531 -1.183826 -0.777515 9 6 0 -1.676059 0.724161 -0.162750 10 1 0 -2.472677 1.182061 -0.777075 11 6 0 -0.817406 1.503521 0.499179 12 1 0 -0.874853 2.598819 0.454320 13 1 0 -0.005675 1.107032 1.123862 14 6 0 -0.816347 -1.504156 0.499135 15 1 0 -0.005128 -1.107115 1.124131 16 1 0 -0.872875 -2.599493 0.454053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100046 0.000000 3 H 1.098682 1.851255 0.000000 4 C 1.326128 2.130552 2.131077 0.000000 5 H 2.131077 3.120787 2.514378 1.098683 0.000000 6 H 2.130552 2.510430 3.120787 1.100045 1.851254 7 C 4.055732 3.277029 4.939723 4.286138 5.295759 8 H 4.894290 3.988400 5.757753 5.204888 6.252931 9 C 4.286237 3.791929 5.295838 4.055772 4.939707 10 H 5.205182 4.674330 6.253203 4.894462 5.757822 11 C 3.949618 3.803115 4.926343 3.407509 4.087395 12 H 4.673299 4.676774 5.651480 3.866040 4.343849 13 H 3.310583 3.343880 4.163486 2.832730 3.430542 14 C 3.407538 2.629230 4.087479 3.949694 4.926490 15 H 2.833022 2.371643 3.430800 3.311026 4.163988 16 H 3.865944 2.969953 4.343865 4.673256 5.651549 6 7 8 9 10 6 H 0.000000 7 C 3.791757 0.000000 8 H 4.673912 1.105292 0.000000 9 C 3.277084 1.449542 2.156646 0.000000 10 H 3.988570 2.156646 2.365887 1.105292 0.000000 11 C 2.629358 2.478426 3.404102 1.335230 2.114731 12 H 2.970280 3.474510 4.286630 2.130035 2.465072 13 H 2.371562 2.793141 3.865709 2.142929 3.115332 14 C 3.803133 1.335230 2.114730 2.478426 3.404102 15 H 3.344305 2.142928 3.115331 2.793142 3.865710 16 H 4.676640 2.130035 2.465072 3.474511 4.286630 11 12 13 14 15 11 C 0.000000 12 H 1.097720 0.000000 13 H 1.098335 1.851806 0.000000 14 C 3.007678 4.103637 2.804599 0.000000 15 H 2.804599 3.865102 2.214146 1.098334 0.000000 16 H 4.103637 5.198312 3.865101 1.097720 1.851805 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3808420 1.8512103 1.3920441 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2276469966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000320 0.000000 -0.000006 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.752659623909E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.16D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000561489 -0.000246300 -0.000041831 2 1 0.000298045 0.000140121 0.000194886 3 1 -0.000208111 0.000142762 -0.000204157 4 6 0.000561710 0.000246778 -0.000042052 5 1 -0.000208051 -0.000143129 -0.000204180 6 1 0.000298095 -0.000139673 0.000194859 7 6 -0.000288735 0.000000328 0.000018624 8 1 -0.000023195 -0.000000162 0.000000472 9 6 -0.000288952 -0.000000577 0.000018902 10 1 -0.000023266 0.000000144 0.000000557 11 6 -0.000290030 -0.000003059 0.000025784 12 1 -0.000023390 -0.000000310 0.000001453 13 1 -0.000026044 -0.000000581 0.000004651 14 6 -0.000290089 0.000002810 0.000025891 15 1 -0.000026111 0.000000552 0.000004716 16 1 -0.000023364 0.000000296 0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561710 RMS 0.000182589 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 = 0.000000433 at pt 19 Maximum DWI gradient std dev = 0.289488720 at pt 90 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.72032 # 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 2.393049 -0.662164 -0.347046 2 1 0 1.520763 -1.254629 -0.660650 3 1 0 3.262251 -1.255929 -0.032257 4 6 0 2.392525 0.663950 -0.347296 5 1 0 3.261259 1.258520 -0.032730 6 1 0 1.519776 1.255609 -0.661127 7 6 0 -1.684210 -0.725390 -0.162500 8 1 0 -2.479488 -1.183888 -0.778113 9 6 0 -1.684819 0.724161 -0.162352 10 1 0 -2.480661 1.182117 -0.777639 11 6 0 -0.826663 1.503413 0.500344 12 1 0 -0.883681 2.598718 0.455150 13 1 0 -0.016163 1.106834 1.126517 14 6 0 -0.825606 -1.504056 0.500303 15 1 0 -0.015639 -1.106926 1.126816 16 1 0 -0.881693 -2.599400 0.454871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100111 0.000000 3 H 1.098709 1.851394 0.000000 4 C 1.326115 2.130518 2.131105 0.000000 5 H 2.131106 3.120821 2.514449 1.098709 0.000000 6 H 2.130518 2.510239 3.120821 1.100110 1.851392 7 C 4.081923 3.286351 4.976536 4.310938 5.330141 8 H 4.919312 4.002601 5.790428 5.228444 6.283083 9 C 4.311034 3.799957 5.330214 4.081981 4.976548 10 H 5.228751 4.686450 6.283367 4.919517 5.790542 11 C 3.971692 3.803302 4.961537 3.433127 4.129799 12 H 4.691890 4.677034 5.681956 3.888544 4.383456 13 H 3.332423 3.336557 4.203974 2.858330 3.479706 14 C 3.433150 2.629728 4.129861 3.971781 4.961694 15 H 2.858646 2.361648 3.479973 3.332907 4.204514 16 H 3.888430 2.970622 4.383432 4.691848 5.682020 6 7 8 9 10 6 H 0.000000 7 C 3.799805 0.000000 8 H 4.686038 1.105291 0.000000 9 C 3.286434 1.449551 2.156690 0.000000 10 H 4.002809 2.156690 2.366006 1.105291 0.000000 11 C 2.629866 2.478368 3.404096 1.335227 2.114753 12 H 2.970963 3.474483 4.286683 2.130046 2.465132 13 H 2.361549 2.793026 3.865617 2.142904 3.115322 14 C 3.803352 1.335227 2.114753 2.478369 3.404096 15 H 3.337037 2.142904 3.115322 2.793026 3.865618 16 H 4.676923 2.130046 2.465131 3.474483 4.286683 11 12 13 14 15 11 C 0.000000 12 H 1.097719 0.000000 13 H 1.098307 1.851767 0.000000 14 C 3.007469 4.103434 2.804298 0.000000 15 H 2.804299 3.864768 2.213760 1.098306 0.000000 16 H 4.103433 5.198119 3.864767 1.097720 1.851766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3839391 1.8272691 1.3782280 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0559665251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000304 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000145 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.751799418719E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.13D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000525555 -0.000262897 -0.000044406 2 1 0.000322233 0.000149755 0.000191678 3 1 -0.000238347 0.000152286 -0.000201138 4 6 0.000525822 0.000263358 -0.000044655 5 1 -0.000238302 -0.000152700 -0.000201166 6 1 0.000322268 -0.000149263 0.000191646 7 6 -0.000259583 0.000000015 0.000006580 8 1 -0.000018846 -0.000000004 -0.000002247 9 6 -0.000259814 -0.000000259 0.000006865 10 1 -0.000018935 -0.000000003 -0.000002173 11 6 -0.000281228 -0.000003204 0.000039900 12 1 -0.000022586 -0.000000331 0.000002560 13 1 -0.000027149 -0.000000324 0.000006986 14 6 -0.000281291 0.000002966 0.000040003 15 1 -0.000027236 0.000000286 0.000007036 16 1 -0.000022560 0.000000319 0.000002533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525822 RMS 0.000180380 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 = 0.000000476 at pt 21 Maximum DWI gradient std dev = 0.338748291 at pt 96 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.96975 # 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 2.410159 -0.662151 -0.348738 2 1 0 1.526734 -1.254506 -0.629929 3 1 0 3.290458 -1.255976 -0.066484 4 6 0 2.409647 0.663952 -0.348996 5 1 0 3.289487 1.258566 -0.066972 6 1 0 1.525768 1.255517 -0.630421 7 6 0 -1.692471 -0.725397 -0.162479 8 1 0 -2.486329 -1.183950 -0.779882 9 6 0 -1.693088 0.724161 -0.162321 10 1 0 -2.487531 1.182173 -0.779373 11 6 0 -0.836106 1.503307 0.502014 12 1 0 -0.892663 2.598620 0.456441 13 1 0 -0.027453 1.106644 1.130470 14 6 0 -0.835052 -1.503959 0.501976 15 1 0 -0.026954 -1.106747 1.130798 16 1 0 -0.890665 -2.599310 0.456151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100178 0.000000 3 H 1.098736 1.851538 0.000000 4 C 1.326103 2.130479 2.131142 0.000000 5 H 2.131142 3.120858 2.514542 1.098737 0.000000 6 H 2.130479 2.510023 3.120857 1.100177 1.851537 7 C 4.107342 3.295716 5.012016 4.335026 5.363314 8 H 4.943050 4.016483 5.821116 5.250808 6.311432 9 C 4.335117 3.808022 5.363381 4.107420 5.012059 10 H 5.251127 4.698304 6.311730 4.943291 5.821279 11 C 3.993898 3.803925 4.996535 3.458851 4.171830 12 H 4.710581 4.677634 5.712255 3.911127 4.422678 13 H 3.355390 3.330094 4.245374 2.885177 3.529736 14 C 3.458865 2.630868 4.171867 3.994003 4.996706 15 H 2.885518 2.352858 3.530011 3.355919 4.245956 16 H 3.910993 2.971849 4.422611 4.710541 5.712315 6 7 8 9 10 6 H 0.000000 7 C 3.807894 0.000000 8 H 4.697900 1.105290 0.000000 9 C 3.295829 1.449559 2.156734 0.000000 10 H 4.016732 2.156734 2.366124 1.105290 0.000000 11 C 2.631019 2.478313 3.404093 1.335226 2.114777 12 H 2.972205 3.474457 4.286736 2.130057 2.465190 13 H 2.352742 2.792916 3.865532 2.142881 3.115315 14 C 3.804011 1.335226 2.114777 2.478314 3.404093 15 H 3.330635 2.142881 3.115314 2.792917 3.865533 16 H 4.677551 2.130057 2.465190 3.474457 4.286737 11 12 13 14 15 11 C 0.000000 12 H 1.097719 0.000000 13 H 1.098279 1.851728 0.000000 14 C 3.007267 4.103237 2.804009 0.000000 15 H 2.804011 3.864447 2.213391 1.098279 0.000000 16 H 4.103236 5.197931 3.864445 1.097719 1.851727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3859207 1.8041018 1.3648825 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8865700371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000287 0.000000 0.000015 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750982377549E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.11D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489090 -0.000280779 -0.000045982 2 1 0.000348287 0.000160095 0.000186802 3 1 -0.000270593 0.000162606 -0.000196355 4 6 0.000489396 0.000281221 -0.000046261 5 1 -0.000270561 -0.000163064 -0.000196384 6 1 0.000348310 -0.000159563 0.000186771 7 6 -0.000230839 -0.000001009 -0.000003940 8 1 -0.000014231 0.000000327 -0.000004182 9 6 -0.000231088 0.000000767 -0.000003648 10 1 -0.000014342 -0.000000322 -0.000004118 11 6 -0.000271478 -0.000004174 0.000051605 12 1 -0.000021691 -0.000000392 0.000003550 13 1 -0.000028469 0.000000076 0.000008439 14 6 -0.000271551 0.000003953 0.000051707 15 1 -0.000028580 -0.000000123 0.000008477 16 1 -0.000021661 0.000000382 0.000003521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489396 RMS 0.000179331 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 = 0.000000522 at pt 21 Maximum DWI gradient std dev = 0.374580297 at pt 100 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 13.21917 # 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 2.426952 -0.662138 -0.350575 2 1 0 1.533279 -1.254369 -0.597869 3 1 0 3.317426 -1.256035 -0.102332 4 6 0 2.426453 0.663955 -0.350842 5 1 0 3.316480 1.258622 -0.102837 6 1 0 1.532337 1.255414 -0.598379 7 6 0 -1.700221 -0.725405 -0.162824 8 1 0 -2.492047 -1.184012 -0.782791 9 6 0 -1.700846 0.724162 -0.162655 10 1 0 -2.493282 1.182229 -0.782242 11 6 0 -0.845707 1.503205 0.504172 12 1 0 -0.901778 2.598525 0.458189 13 1 0 -0.039493 1.106461 1.135655 14 6 0 -0.844656 -1.503866 0.504137 15 1 0 -0.039024 -1.106575 1.136018 16 1 0 -0.899770 -2.599223 0.457884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100247 0.000000 3 H 1.098764 1.851686 0.000000 4 C 1.326093 2.130434 2.131185 0.000000 5 H 2.131186 3.120895 2.514657 1.098764 0.000000 6 H 2.130434 2.509782 3.120894 1.100246 1.851685 7 C 4.131925 3.305236 5.045989 4.358337 5.395113 8 H 4.965452 4.030185 5.849632 5.271926 6.337806 9 C 4.358424 3.816223 5.395172 4.132026 5.046067 10 H 5.272261 4.710010 6.338118 4.965733 5.849852 11 C 4.016168 3.805033 5.031196 3.484598 4.213322 12 H 4.729320 4.678627 5.742256 3.933728 4.461367 13 H 3.379375 3.324490 4.287530 2.913139 3.580443 14 C 3.484603 2.632725 4.213331 4.016290 5.031382 15 H 2.913506 2.345280 3.580727 3.379956 4.288161 16 H 3.933571 2.973713 4.461249 4.729284 5.742311 6 7 8 9 10 6 H 0.000000 7 C 3.816121 0.000000 8 H 4.709615 1.105291 0.000000 9 C 3.305383 1.449566 2.156778 0.000000 10 H 4.030481 2.156778 2.366241 1.105291 0.000000 11 C 2.632891 2.478261 3.404092 1.335226 2.114802 12 H 2.974088 3.474432 4.286790 2.130069 2.465248 13 H 2.345147 2.792811 3.865452 2.142862 3.115309 14 C 3.805162 1.335226 2.114802 2.478261 3.404092 15 H 3.325101 2.142862 3.115309 2.792813 3.865453 16 H 4.678574 2.130069 2.465248 3.474432 4.286791 11 12 13 14 15 11 C 0.000000 12 H 1.097718 0.000000 13 H 1.098252 1.851689 0.000000 14 C 3.007071 4.103046 2.803731 0.000000 15 H 2.803733 3.864138 2.213036 1.098252 0.000000 16 H 4.103045 5.197748 3.864135 1.097718 1.851688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867742 1.7817418 1.3520291 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7198115758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000269 0.000000 0.000026 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750208748799E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.09D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451844 -0.000299403 -0.000046470 2 1 0.000375520 0.000170822 0.000179584 3 1 -0.000304205 0.000173410 -0.000189103 4 6 0.000452199 0.000299824 -0.000046782 5 1 -0.000304192 -0.000173917 -0.000189133 6 1 0.000375525 -0.000170246 0.000179554 7 6 -0.000202625 -0.000002694 -0.000012640 8 1 -0.000009441 0.000000814 -0.000005295 9 6 -0.000202900 0.000002450 -0.000012334 10 1 -0.000009580 -0.000000794 -0.000005244 11 6 -0.000260435 -0.000005902 0.000060509 12 1 -0.000020677 -0.000000488 0.000004377 13 1 -0.000029868 0.000000591 0.000008998 14 6 -0.000260515 0.000005703 0.000060612 15 1 -0.000030010 -0.000000651 0.000009020 16 1 -0.000020642 0.000000481 0.000004348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452199 RMS 0.000179285 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 = 0.000000568 at pt 23 Maximum DWI gradient std dev = 0.413330508 at pt 106 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 13.46858 # 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 2.443394 -0.662126 -0.352538 2 1 0 1.540508 -1.254216 -0.564488 3 1 0 3.342976 -1.256107 -0.139749 4 6 0 2.442909 0.663958 -0.352816 5 1 0 3.342057 1.258686 -0.140274 6 1 0 1.539595 1.255300 -0.565018 7 6 0 -1.707454 -0.725412 -0.163518 8 1 0 -2.496665 -1.184072 -0.786774 9 6 0 -1.708090 0.724162 -0.163337 10 1 0 -2.497939 1.182285 -0.786180 11 6 0 -0.855437 1.503105 0.506785 12 1 0 -0.911008 2.598432 0.460376 13 1 0 -0.052218 1.106284 1.141980 14 6 0 -0.854389 -1.503775 0.506754 15 1 0 -0.051782 -1.106411 1.142380 16 1 0 -0.908986 -2.599139 0.460055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100316 0.000000 3 H 1.098791 1.851836 0.000000 4 C 1.326084 2.130381 2.131236 0.000000 5 H 2.131237 3.120931 2.514792 1.098791 0.000000 6 H 2.130381 2.509516 3.120929 1.100314 1.851834 7 C 4.155631 3.315067 5.078292 4.380833 5.425380 8 H 4.986499 4.043897 5.875818 5.291779 6.362052 9 C 4.380914 3.824695 5.425430 4.155758 5.078409 10 H 5.292132 4.721730 6.362383 4.986827 5.876103 11 C 4.038434 3.806704 5.065366 3.510295 4.254102 12 H 4.748060 4.680082 5.771828 3.956289 4.499362 13 H 3.404253 3.319754 4.330250 2.942062 3.631599 14 C 3.510289 2.635407 4.254078 4.038577 5.065570 15 H 2.942460 2.338938 3.631893 3.404893 4.330938 16 H 3.956106 2.976328 4.499187 4.748027 5.771878 6 7 8 9 10 6 H 0.000000 7 C 3.824624 0.000000 8 H 4.721346 1.105293 0.000000 9 C 3.315255 1.449573 2.156822 0.000000 10 H 4.044246 2.156822 2.366357 1.105292 0.000000 11 C 2.635592 2.478210 3.404093 1.335228 2.114828 12 H 2.976724 3.474407 4.286844 2.130082 2.465304 13 H 2.338785 2.792712 3.865378 2.142844 3.115305 14 C 3.806882 1.335228 2.114828 2.478211 3.404093 15 H 3.320446 2.142844 3.115305 2.792714 3.865379 16 H 4.680066 2.130082 2.465304 3.474408 4.286844 11 12 13 14 15 11 C 0.000000 12 H 1.097717 0.000000 13 H 1.098226 1.851650 0.000000 14 C 3.006881 4.102860 2.803462 0.000000 15 H 2.803465 3.863840 2.212695 1.098225 0.000000 16 H 4.102859 5.197571 3.863836 1.097717 1.851649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3865063 1.7602070 1.3396791 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5559280620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000252 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.749480028535E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.47D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.07D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000413582 -0.000318232 -0.000045795 2 1 0.000403156 0.000181625 0.000169452 3 1 -0.000338464 0.000184397 -0.000178773 4 6 0.000413993 0.000318629 -0.000046138 5 1 -0.000338476 -0.000184954 -0.000178801 6 1 0.000403138 -0.000181003 0.000169425 7 6 -0.000175118 -0.000004928 -0.000019273 8 1 -0.000004628 0.000001422 -0.000005580 9 6 -0.000175418 0.000004677 -0.000018959 10 1 -0.000004798 -0.000001386 -0.000005550 11 6 -0.000247694 -0.000008245 0.000066263 12 1 -0.000019519 -0.000000609 0.000005005 13 1 -0.000031163 0.000001186 0.000008691 14 6 -0.000247776 0.000008074 0.000066363 15 1 -0.000031336 -0.000001259 0.000008688 16 1 -0.000019480 0.000000605 0.000004979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413993 RMS 0.000180039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000612 at pt 25 Maximum DWI gradient std dev = 0.454802465 at pt 112 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 13.71799 # 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 2.459462 -0.662114 -0.354607 2 1 0 1.548555 -1.254047 -0.529840 3 1 0 3.366935 -1.256191 -0.178645 4 6 0 2.458994 0.663963 -0.354896 5 1 0 3.366047 1.258757 -0.179193 6 1 0 1.547673 1.255177 -0.530394 7 6 0 -1.714180 -0.725418 -0.164540 8 1 0 -2.500232 -1.184132 -0.791739 9 6 0 -1.714827 0.724161 -0.164345 10 1 0 -2.501549 1.182340 -0.791096 11 6 0 -0.865266 1.503008 0.509810 12 1 0 -0.920332 2.598341 0.462972 13 1 0 -0.065550 1.106114 1.149319 14 6 0 -0.864222 -1.503688 0.509783 15 1 0 -0.065149 -1.106253 1.149760 16 1 0 -0.918295 -2.599057 0.462634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100383 0.000000 3 H 1.098815 1.851984 0.000000 4 C 1.326077 2.130321 2.131293 0.000000 5 H 2.131294 3.120964 2.514948 1.098816 0.000000 6 H 2.130321 2.509224 3.120963 1.100382 1.851982 7 C 4.178447 3.325407 5.108781 4.402499 5.453978 8 H 5.006211 4.057851 5.899552 5.310387 6.384054 9 C 4.402574 3.833609 5.454017 4.178603 5.108943 10 H 5.310760 4.733665 6.384405 5.006593 5.899911 11 C 4.060640 3.809037 5.098890 3.535877 4.293996 12 H 4.766761 4.682091 5.800840 3.978766 4.536508 13 H 3.429884 3.315911 4.373319 2.971781 3.682947 14 C 3.535858 2.639058 4.293934 4.060806 5.099114 15 H 2.972212 2.333868 3.683251 3.430591 4.374071 16 H 3.978551 2.979833 4.536267 4.766732 5.800884 6 7 8 9 10 6 H 0.000000 7 C 3.833574 0.000000 8 H 4.733293 1.105294 0.000000 9 C 3.325640 1.449580 2.156865 0.000000 10 H 4.058259 2.156865 2.366473 1.105294 0.000000 11 C 2.639265 2.478162 3.404095 1.335231 2.114853 12 H 2.980254 3.474383 4.286897 2.130094 2.465358 13 H 2.333697 2.792618 3.865308 2.142829 3.115303 14 C 3.809270 1.335231 2.114853 2.478162 3.404096 15 H 3.316694 2.142830 3.115303 2.792620 3.865310 16 H 4.682117 2.130094 2.465357 3.474384 4.286898 11 12 13 14 15 11 C 0.000000 12 H 1.097716 0.000000 13 H 1.098200 1.851612 0.000000 14 C 3.006696 4.102680 2.803203 0.000000 15 H 2.803206 3.863552 2.212366 1.098200 0.000000 16 H 4.102679 5.197398 3.863547 1.097716 1.851611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851428 1.7394964 1.3278318 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3950120444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000235 0.000000 0.000044 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748799059514E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.48D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.07D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374086 -0.000336738 -0.000043879 2 1 0.000430347 0.000192191 0.000155946 3 1 -0.000372563 0.000195265 -0.000164879 4 6 0.000374547 0.000337110 -0.000044254 5 1 -0.000372596 -0.000195866 -0.000164900 6 1 0.000430309 -0.000191532 0.000155928 7 6 -0.000148563 -0.000007542 -0.000023645 8 1 0.000000015 0.000002103 -0.000005075 9 6 -0.000148886 0.000007283 -0.000023330 10 1 -0.000000189 -0.000002051 -0.000005062 11 6 -0.000232808 -0.000010994 0.000068579 12 1 -0.000018197 -0.000000743 0.000005404 13 1 -0.000032127 0.000001815 0.000007570 14 6 -0.000232892 0.000010855 0.000068675 15 1 -0.000032334 -0.000001898 0.000007546 16 1 -0.000018151 0.000000742 0.000005376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430347 RMS 0.000181360 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 = 0.000000654 at pt 25 Maximum DWI gradient std dev = 0.498708594 at pt 120 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.96739 # 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 2.475153 -0.662104 -0.356758 2 1 0 1.557567 -1.253865 -0.494015 3 1 0 3.389145 -1.256288 -0.218887 4 6 0 2.474705 0.663967 -0.357061 5 1 0 3.388295 1.258834 -0.219461 6 1 0 1.556722 1.255045 -0.494596 7 6 0 -1.720421 -0.725424 -0.165855 8 1 0 -2.502822 -1.184190 -0.797568 9 6 0 -1.721083 0.724161 -0.165645 10 1 0 -2.504190 1.182396 -0.796868 11 6 0 -0.875169 1.502914 0.513195 12 1 0 -0.929738 2.598253 0.465942 13 1 0 -0.079397 1.105949 1.157521 14 6 0 -0.874128 -1.503603 0.513172 15 1 0 -0.079040 -1.106102 1.158009 16 1 0 -0.927682 -2.598977 0.465583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100448 0.000000 3 H 1.098838 1.852129 0.000000 4 C 1.326071 2.130253 2.131355 0.000000 5 H 2.131356 3.120993 2.515122 1.098838 0.000000 6 H 2.130253 2.508910 3.120991 1.100446 1.852127 7 C 4.200393 3.336487 5.137343 4.423353 5.480797 8 H 5.024652 4.072316 5.920756 5.327806 6.403736 9 C 4.423421 3.843170 5.480825 4.200583 5.137559 10 H 5.328202 4.746046 6.404111 5.025096 5.921201 11 C 4.082741 3.812152 5.131619 3.561296 4.332838 12 H 4.785399 4.684764 5.829170 4.001128 4.572661 13 H 3.456122 3.312996 4.416497 3.002123 3.734212 14 C 3.561262 2.643849 4.332733 4.082934 5.131867 15 H 3.002592 2.330129 3.734529 3.456906 4.417324 16 H 4.000877 2.984396 4.572342 4.785373 5.829207 6 7 8 9 10 6 H 0.000000 7 C 3.843175 0.000000 8 H 4.745689 1.105296 0.000000 9 C 3.336772 1.449585 2.156907 0.000000 10 H 4.072794 2.156907 2.366586 1.105296 0.000000 11 C 2.644083 2.478114 3.404098 1.335235 2.114878 12 H 2.984849 3.474360 4.286949 2.130106 2.465409 13 H 2.329937 2.792528 3.865243 2.142817 3.115301 14 C 3.812449 1.335235 2.114878 2.478115 3.404100 15 H 3.313885 2.142817 3.115301 2.792531 3.865245 16 H 4.684837 2.130106 2.465408 3.474360 4.286950 11 12 13 14 15 11 C 0.000000 12 H 1.097715 0.000000 13 H 1.098175 1.851575 0.000000 14 C 3.006517 4.102504 2.802953 0.000000 15 H 2.802957 3.863274 2.212051 1.098175 0.000000 16 H 4.102504 5.197231 3.863269 1.097715 1.851574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3827289 1.7195878 1.3164730 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2369850335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000218 0.000000 0.000052 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748170037390E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.50D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333180 -0.000354359 -0.000040681 2 1 0.000456134 0.000202201 0.000138750 3 1 -0.000405547 0.000205683 -0.000147070 4 6 0.000333707 0.000354701 -0.000041092 5 1 -0.000405610 -0.000206329 -0.000147082 6 1 0.000456067 -0.000201502 0.000138742 7 6 -0.000123242 -0.000010335 -0.000025635 8 1 0.000004273 0.000002808 -0.000003843 9 6 -0.000123608 0.000010057 -0.000025299 10 1 0.000004027 -0.000002734 -0.000003859 11 6 -0.000215352 -0.000013892 0.000067252 12 1 -0.000016679 -0.000000876 0.000005533 13 1 -0.000032517 0.000002421 0.000005741 14 6 -0.000215436 0.000013799 0.000067352 15 1 -0.000032768 -0.000002521 0.000005685 16 1 -0.000016626 0.000000879 0.000005507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456134 RMS 0.000182995 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 = 0.000000691 at pt 27 Maximum DWI gradient std dev = 0.545125542 at pt 128 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 14.21678 # 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 2.490484 -0.662093 -0.358968 2 1 0 1.567708 -1.253668 -0.457149 3 1 0 3.409480 -1.256396 -0.260296 4 6 0 2.490059 0.663973 -0.359288 5 1 0 3.408673 1.258914 -0.260901 6 1 0 1.566906 1.254909 -0.457760 7 6 0 -1.726220 -0.725430 -0.167424 8 1 0 -2.504544 -1.184248 -0.804119 9 6 0 -1.726899 0.724160 -0.167196 10 1 0 -2.505973 1.182450 -0.803353 11 6 0 -0.885122 1.502823 0.516878 12 1 0 -0.939217 2.598167 0.469239 13 1 0 -0.093662 1.105793 1.166413 14 6 0 -0.884086 -1.503522 0.516860 15 1 0 -0.093355 -1.105959 1.166956 16 1 0 -0.937139 -2.598901 0.468855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100508 0.000000 3 H 1.098857 1.852265 0.000000 4 C 1.326066 2.130177 2.131420 0.000000 5 H 2.131422 3.121015 2.515311 1.098857 0.000000 6 H 2.130177 2.508577 3.121013 1.100506 1.852262 7 C 4.221528 3.348572 5.163910 4.443452 5.505769 8 H 5.041936 4.087596 5.939414 5.344142 6.421080 9 C 4.443511 3.853609 5.505784 4.221760 5.164188 10 H 5.344567 4.759138 6.421485 5.042454 5.939961 11 C 4.104716 3.816195 5.163419 3.586528 4.370482 12 H 4.803965 4.688230 5.856710 4.023369 4.607695 13 H 3.482818 3.311066 4.459534 3.032917 3.785106 14 C 3.586475 2.649983 4.370326 4.104939 5.163695 15 H 3.033429 2.327803 3.785437 3.483692 4.460449 16 H 4.023074 2.990216 4.607286 4.803942 5.856737 6 7 8 9 10 6 H 0.000000 7 C 3.853663 0.000000 8 H 4.758798 1.105298 0.000000 9 C 3.348921 1.449590 2.156948 0.000000 10 H 4.088157 2.156948 2.366698 1.105297 0.000000 11 C 2.650250 2.478069 3.404102 1.335238 2.114901 12 H 2.990707 3.474336 4.286998 2.130116 2.465456 13 H 2.327587 2.792444 3.865182 2.142806 3.115300 14 C 3.816567 1.335238 2.114901 2.478070 3.404103 15 H 3.312079 2.142807 3.115301 2.792447 3.865185 16 H 4.688359 2.130116 2.465455 3.474337 4.287000 11 12 13 14 15 11 C 0.000000 12 H 1.097714 0.000000 13 H 1.098151 1.851539 0.000000 14 C 3.006345 4.102336 2.802715 0.000000 15 H 2.802720 3.863010 2.211752 1.098151 0.000000 16 H 4.102335 5.197069 3.863004 1.097714 1.851538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3793297 1.7004342 1.3055721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0815634236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000203 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000116 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747598416783E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290761 -0.000370394 -0.000036179 2 1 0.000479328 0.000211256 0.000117704 3 1 -0.000436210 0.000215238 -0.000125167 4 6 0.000291367 0.000370702 -0.000036632 5 1 -0.000436311 -0.000215929 -0.000125166 6 1 0.000479224 -0.000210518 0.000117709 7 6 -0.000099510 -0.000013076 -0.000025168 8 1 0.000007918 0.000003475 -0.000001991 9 6 -0.000099917 0.000012771 -0.000024821 10 1 0.000007619 -0.000003377 -0.000002039 11 6 -0.000194929 -0.000016659 0.000062190 12 1 -0.000014948 -0.000000991 0.000005364 13 1 -0.000032097 0.000002952 0.000003330 14 6 -0.000195008 0.000016622 0.000062290 15 1 -0.000032402 -0.000003070 0.000003237 16 1 -0.000014884 0.000001000 0.000005339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479328 RMS 0.000184632 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 = 0.000000714 at pt 29 Maximum DWI gradient std dev = 0.608732847 at pt 247 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 14.46615 # 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 2.505502 -0.662083 -0.361214 2 1 0 1.579156 -1.253458 -0.419435 3 1 0 3.427854 -1.256516 -0.302629 4 6 0 2.505105 0.663979 -0.361553 5 1 0 3.427100 1.258995 -0.303272 6 1 0 1.578408 1.254769 -0.420084 7 6 0 -1.731644 -0.725435 -0.169195 8 1 0 -2.505546 -1.184303 -0.811224 9 6 0 -1.732343 0.724159 -0.168945 10 1 0 -2.507050 1.182501 -0.810377 11 6 0 -0.895112 1.502736 0.520787 12 1 0 -0.948771 2.598086 0.472805 13 1 0 -0.108234 1.105647 1.175789 14 6 0 -0.894079 -1.503445 0.520774 15 1 0 -0.107989 -1.105827 1.176400 16 1 0 -0.946664 -2.598829 0.472391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100559 0.000000 3 H 1.098870 1.852387 0.000000 4 C 1.326063 2.130093 2.131488 0.000000 5 H 2.131489 3.121028 2.515512 1.098871 0.000000 6 H 2.130092 2.508228 3.121025 1.100557 1.852384 7 C 4.241968 3.361967 5.188474 4.462904 5.528886 8 H 5.058243 4.104031 5.955595 5.359568 6.436149 9 C 4.462955 3.865196 5.528886 4.242250 5.188830 10 H 5.360030 4.773240 6.436591 5.058854 5.956270 11 C 4.126565 3.821338 5.194181 3.611580 4.406813 12 H 4.822478 4.692644 5.883375 4.045514 4.641521 13 H 3.509824 3.310196 4.502160 3.063989 3.835326 14 C 3.611501 2.657702 4.406594 4.126824 5.194489 15 H 3.064555 2.327003 3.835677 3.510808 4.503184 16 H 4.045161 2.997522 4.640998 4.822457 5.883390 6 7 8 9 10 6 H 0.000000 7 C 3.865307 0.000000 8 H 4.772918 1.105298 0.000000 9 C 3.362394 1.449594 2.156987 0.000000 10 H 4.104695 2.156987 2.366805 1.105298 0.000000 11 C 2.658011 2.478025 3.404105 1.335241 2.114922 12 H 2.998064 3.474313 4.287044 2.130125 2.465496 13 H 2.326759 2.792366 3.865126 2.142796 3.115298 14 C 3.821799 1.335242 2.114922 2.478027 3.404107 15 H 3.311360 2.142797 3.115299 2.792370 3.865129 16 H 4.692837 2.130125 2.465495 3.474314 4.287046 11 12 13 14 15 11 C 0.000000 12 H 1.097713 0.000000 13 H 1.098128 1.851503 0.000000 14 C 3.006181 4.102176 2.802491 0.000000 15 H 2.802497 3.862762 2.211473 1.098128 0.000000 16 H 4.102175 5.196916 3.862755 1.097713 1.851503 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3750380 1.6819560 1.2950766 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9282025940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000190 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000112 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747090710884E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 39 RMS=7.93D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.77D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246819 -0.000383801 -0.000030389 2 1 0.000498271 0.000218767 0.000092881 3 1 -0.000462835 0.000223311 -0.000099221 4 6 0.000247530 0.000384070 -0.000030883 5 1 -0.000462988 -0.000224051 -0.000099206 6 1 0.000498115 -0.000217988 0.000092902 7 6 -0.000077767 -0.000015486 -0.000022281 8 1 0.000010704 0.000004041 0.000000341 9 6 -0.000078228 0.000015135 -0.000021917 10 1 0.000010332 -0.000003909 0.000000244 11 6 -0.000171191 -0.000018966 0.000053411 12 1 -0.000012980 -0.000001074 0.000004872 13 1 -0.000030623 0.000003344 0.000000518 14 6 -0.000171255 0.000019005 0.000053509 15 1 -0.000031000 -0.000003487 0.000000369 16 1 -0.000012905 0.000001090 0.000004851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498271 RMS 0.000185825 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 = 0.000000821 at pt 171 Maximum DWI gradient std dev = 0.725256316 at pt 146 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 14.71550 # 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 2.520298 -0.662074 -0.363465 2 1 0 1.592111 -1.253237 -0.381165 3 1 0 3.444250 -1.256647 -0.345537 4 6 0 2.519937 0.663986 -0.363829 5 1 0 3.443565 1.259073 -0.346226 6 1 0 1.591432 1.254634 -0.381860 7 6 0 -1.736800 -0.725441 -0.171100 8 1 0 -2.506051 -1.184356 -0.818661 9 6 0 -1.737528 0.724157 -0.170822 10 1 0 -2.507654 1.182550 -0.817709 11 6 0 -0.905129 1.502655 0.524827 12 1 0 -0.958413 2.598011 0.476566 13 1 0 -0.122973 1.105516 1.185391 14 6 0 -0.904100 -1.503374 0.524821 15 1 0 -0.122806 -1.105708 1.186088 16 1 0 -0.956264 -2.598763 0.476112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100598 0.000000 3 H 1.098875 1.852484 0.000000 4 C 1.326060 2.130001 2.131553 0.000000 5 H 2.131555 3.121026 2.515720 1.098876 0.000000 6 H 2.129999 2.507871 3.121022 1.100596 1.852481 7 C 4.261913 3.377032 5.211131 4.481904 5.550239 8 H 5.073870 4.122024 5.969518 5.374364 6.449145 9 C 4.481944 3.878250 5.550218 4.262262 5.211585 10 H 5.374874 4.788706 6.449635 5.074602 5.970357 11 C 4.148332 3.827789 5.223827 3.636502 4.441757 12 H 4.840995 4.698190 5.909118 4.067633 4.674094 13 H 3.536978 3.310487 4.544076 3.095158 3.884536 14 C 3.636390 2.667292 4.441457 4.148635 5.224177 15 H 3.095791 2.327872 3.884912 3.538100 4.545237 16 H 4.067203 3.006590 4.673426 4.840972 5.909115 6 7 8 9 10 6 H 0.000000 7 C 3.878433 0.000000 8 H 4.788406 1.105298 0.000000 9 C 3.377560 1.449598 2.157023 0.000000 10 H 4.122823 2.157022 2.366907 1.105298 0.000000 11 C 2.667660 2.477984 3.404107 1.335244 2.114938 12 H 3.007203 3.474290 4.287085 2.130131 2.465528 13 H 2.327595 2.792295 3.865075 2.142787 3.115293 14 C 3.828362 1.335244 2.114938 2.477986 3.404109 15 H 3.311840 2.142789 3.115295 2.792300 3.865079 16 H 4.698461 2.130131 2.465527 3.474290 4.287087 11 12 13 14 15 11 C 0.000000 12 H 1.097712 0.000000 13 H 1.098104 1.851468 0.000000 14 C 3.006029 4.102028 2.802288 0.000000 15 H 2.802295 3.862538 2.211225 1.098104 0.000000 16 H 4.102027 5.196774 3.862530 1.097712 1.851467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3699971 1.6640249 1.2848997 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7759839944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000181 0.000000 0.000066 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746654161557E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201453 -0.000392752 -0.000023340 2 1 0.000510308 0.000223705 0.000064722 3 1 -0.000482659 0.000228818 -0.000069673 4 6 0.000202304 0.000392976 -0.000023879 5 1 -0.000482883 -0.000229613 -0.000069640 6 1 0.000510082 -0.000222878 0.000064762 7 6 -0.000058514 -0.000017195 -0.000017139 8 1 0.000012314 0.000004412 0.000002916 9 6 -0.000059050 0.000016775 -0.000016748 10 1 0.000011845 -0.000004237 0.000002753 11 6 -0.000143815 -0.000020377 0.000041091 12 1 -0.000010763 -0.000001104 0.000004045 13 1 -0.000027809 0.000003517 -0.000002435 14 6 -0.000143862 0.000020518 0.000041195 15 1 -0.000028283 -0.000003692 -0.000002656 16 1 -0.000010669 0.000001127 0.000004027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510308 RMS 0.000185787 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 = 0.000000909 at pt 191 Maximum DWI gradient std dev = 0.805328909 at pt 164 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 14.96479 # 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 2.535048 -0.662065 -0.365681 2 1 0 1.606811 -1.253004 -0.342816 3 1 0 3.458782 -1.256790 -0.388452 4 6 0 2.534737 0.663993 -0.366077 5 1 0 3.458194 1.259139 -0.389203 6 1 0 1.606228 1.254510 -0.343572 7 6 0 -1.741884 -0.725446 -0.173031 8 1 0 -2.506444 -1.184406 -0.826088 9 6 0 -1.742652 0.724154 -0.172712 10 1 0 -2.508189 1.182592 -0.824989 11 6 0 -0.915169 1.502584 0.528854 12 1 0 -0.968168 2.597944 0.480400 13 1 0 -0.137659 1.105407 1.194817 14 6 0 -0.914142 -1.503310 0.528857 15 1 0 -0.137599 -1.105609 1.195635 16 1 0 -0.965957 -2.598704 0.479890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100616 0.000000 3 H 1.098864 1.852538 0.000000 4 C 1.326058 2.129898 2.131611 0.000000 5 H 2.131613 3.120998 2.515929 1.098865 0.000000 6 H 2.129896 2.507514 3.120994 1.100612 1.852534 7 C 4.281737 3.394245 5.232176 4.500811 5.570109 8 H 5.089347 4.142116 5.981697 5.389035 6.460548 9 C 4.500839 3.893198 5.570063 4.282180 5.232769 10 H 5.389616 4.806021 6.461106 5.090250 5.982766 11 C 4.170118 3.835811 5.252337 3.661419 4.475309 12 H 4.859633 4.705103 5.933950 4.089870 4.705453 13 H 3.564052 3.312037 4.584878 3.126170 3.932290 14 C 3.661257 2.679118 4.474897 4.170477 5.252740 15 H 3.126896 2.330563 3.932703 3.565364 4.586226 16 H 4.089327 3.017762 4.704580 4.859600 5.933918 6 7 8 9 10 6 H 0.000000 7 C 3.893477 0.000000 8 H 4.805747 1.105297 0.000000 9 C 3.394917 1.449600 2.157054 0.000000 10 H 4.143110 2.157054 2.366999 1.105295 0.000000 11 C 2.679572 2.477946 3.404106 1.335243 2.114946 12 H 3.018486 3.474266 4.287117 2.130133 2.465547 13 H 2.330239 2.792233 3.865028 2.142776 3.115283 14 C 3.836531 1.335244 2.114947 2.477948 3.404109 15 H 3.313647 2.142779 3.115285 2.792239 3.865033 16 H 4.705474 2.130133 2.465546 3.474267 4.287119 11 12 13 14 15 11 C 0.000000 12 H 1.097712 0.000000 13 H 1.098079 1.851433 0.000000 14 C 3.005894 4.101896 2.802112 0.000000 15 H 2.802121 3.862345 2.211016 1.098079 0.000000 16 H 4.101895 5.196649 3.862336 1.097712 1.851432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3644717 1.6464233 1.2748897 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6233703391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000178 0.000000 0.000065 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746296205757E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154909 -0.000393516 -0.000015091 2 1 0.000510443 0.000223974 0.000034402 3 1 -0.000490484 0.000229550 -0.000037711 4 6 0.000155983 0.000393687 -0.000015704 5 1 -0.000490824 -0.000230424 -0.000037653 6 1 0.000510097 -0.000223075 0.000034471 7 6 -0.000042501 -0.000017527 -0.000010208 8 1 0.000012255 0.000004431 0.000005272 9 6 -0.000043147 0.000016986 -0.000009771 10 1 0.000011618 -0.000004184 0.000005012 11 6 -0.000112439 -0.000020096 0.000025751 12 1 -0.000008293 -0.000001043 0.000002870 13 1 -0.000023176 0.000003324 -0.000005009 14 6 -0.000112457 0.000020389 0.000025862 15 1 -0.000023818 -0.000003553 -0.000005341 16 1 -0.000008165 0.000001076 0.000002849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510443 RMS 0.000182883 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 = 0.000000963 at pt 243 Maximum DWI gradient std dev = 0.922653497 at pt 312 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24919 NET REACTION COORDINATE UP TO THIS POINT = 15.21398 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001238 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467503 -0.697835 -0.241933 2 1 0 1.339552 -1.237952 -1.192031 3 1 0 2.039132 -1.237203 0.529024 4 6 0 1.466884 0.698885 -0.242180 5 1 0 2.038373 1.238964 0.528407 6 1 0 1.338217 1.238524 -1.192442 7 6 0 -1.229982 -0.694216 -0.285048 8 1 0 -1.822169 -1.225989 -1.046839 9 6 0 -1.230550 0.693345 -0.284935 10 1 0 -1.823091 1.224732 -1.046725 11 6 0 -0.341301 1.409494 0.511899 12 1 0 -0.242580 2.495359 0.371579 13 1 0 -0.077355 1.051320 1.519755 14 6 0 -0.340213 -1.409734 0.511807 15 1 0 -0.076684 -1.051512 1.519753 16 1 0 -0.240823 -2.495515 0.371368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100357 0.000000 3 H 1.100933 1.857807 0.000000 4 C 1.396719 2.160964 2.161171 0.000000 5 H 2.161135 3.095702 2.476167 1.100950 0.000000 6 H 2.160941 2.476477 3.095796 1.100347 1.857832 7 C 2.697832 2.778628 3.412427 3.035730 3.883431 8 H 3.427647 3.165075 4.170506 3.894930 4.843674 9 C 3.035905 3.340382 3.883345 2.697778 3.412489 10 H 3.895121 4.011015 4.843643 3.427498 4.170389 11 C 2.877650 3.568980 3.559742 2.084019 2.385834 12 H 3.673863 4.345760 4.377559 2.554660 2.608807 13 H 2.923982 3.821280 3.270841 2.369241 2.343989 14 C 2.083930 2.398788 2.385655 2.877563 3.559993 15 H 2.369206 3.065005 2.343652 2.924192 3.271469 16 H 2.554637 2.554068 2.608908 3.673812 4.377868 6 7 8 9 10 6 H 0.000000 7 C 3.339835 0.000000 8 H 4.010370 1.101723 0.000000 9 C 2.778373 1.387561 2.148104 0.000000 10 H 3.164695 2.148090 2.450721 1.101727 0.000000 11 C 2.398915 2.418776 3.401236 1.392328 2.158506 12 H 2.554353 3.402868 4.284325 2.157394 2.474691 13 H 3.065111 2.762745 3.849404 2.171384 3.108775 14 C 3.568594 1.392348 2.158549 2.418768 3.401230 15 H 3.821284 2.171420 3.108786 2.762757 3.849420 16 H 4.345333 2.157313 2.474604 3.402811 4.284250 11 12 13 14 15 11 C 0.000000 12 H 1.099336 0.000000 13 H 1.101694 1.852257 0.000000 14 C 2.819229 3.908830 2.672422 0.000000 15 H 2.672516 3.731772 2.102832 1.101692 0.000000 16 H 3.908829 4.990875 3.731696 1.099328 1.852263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3905801 3.8933109 2.4704973 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2993999165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.008692 -0.000007 0.001068 Rot= 0.999919 -0.000001 0.012715 0.000000 Ang= -1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110500707030 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.55D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.55D-07 Max=6.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.02D-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 -0.012858558 -0.006945560 0.005224272 2 1 0.000872952 0.000389001 -0.000120550 3 1 0.000737779 0.000392383 -0.000525781 4 6 -0.012836877 0.006930173 0.005237365 5 1 0.000717031 -0.000389580 -0.000529420 6 1 0.000874013 -0.000382913 -0.000123219 7 6 -0.001711520 0.004107222 -0.002143331 8 1 -0.000465972 -0.000173859 0.000551634 9 6 -0.001706708 -0.004103341 -0.002180484 10 1 -0.000472400 0.000173163 0.000554693 11 6 0.014337046 -0.003637263 -0.003110955 12 1 0.000200709 -0.000198260 -0.000146672 13 1 -0.001102626 0.000435433 0.000291969 14 6 0.014305599 0.003647077 -0.003126641 15 1 -0.001102641 -0.000433160 0.000290158 16 1 0.000212172 0.000189485 -0.000143038 ------------------------------------------------------------------- Cartesian Forces: Max 0.014337046 RMS 0.004551259 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 = 0.000010264 at pt 47 Maximum DWI gradient std dev = 0.023776924 at pt 36 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 0.24950 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452463 -0.705471 -0.235777 2 1 0 1.351372 -1.234014 -1.196132 3 1 0 2.050970 -1.233170 0.523509 4 6 0 1.451854 0.706506 -0.236020 5 1 0 2.050080 1.234989 0.522933 6 1 0 1.350056 1.234621 -1.196534 7 6 0 -1.231887 -0.689419 -0.287470 8 1 0 -1.829216 -1.228819 -1.039450 9 6 0 -1.232442 0.688551 -0.287382 10 1 0 -1.830195 1.227558 -1.039310 11 6 0 -0.324755 1.405315 0.507912 12 1 0 -0.239988 2.493139 0.369547 13 1 0 -0.091795 1.056234 1.527141 14 6 0 -0.323685 -1.405551 0.507816 15 1 0 -0.091127 -1.056413 1.527120 16 1 0 -0.238144 -2.493307 0.369366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100845 0.000000 3 H 1.101450 1.856503 0.000000 4 C 1.411977 2.167379 2.167526 0.000000 5 H 2.167527 3.088585 2.468159 1.101444 0.000000 6 H 2.167371 2.468635 3.088660 1.100843 1.856503 7 C 2.684895 2.792038 3.424982 3.025511 3.889911 8 H 3.418947 3.184450 4.183145 3.893122 4.853899 9 C 3.025670 3.346369 3.889904 2.684847 3.424932 10 H 3.893341 4.025705 4.853970 3.418861 4.182965 11 C 2.857795 3.560790 3.550481 2.048928 2.380983 12 H 3.669048 4.344589 4.376936 2.533988 2.617419 13 H 2.931931 3.839816 3.292429 2.369367 2.372344 14 C 2.048840 2.395555 2.380956 2.857730 3.550696 15 H 2.369312 3.086818 2.372142 2.932122 3.292975 16 H 2.533912 2.561867 2.617585 3.668976 4.377184 6 7 8 9 10 6 H 0.000000 7 C 3.345856 0.000000 8 H 4.025044 1.101466 0.000000 9 C 2.791782 1.377970 2.144307 0.000000 10 H 3.184142 2.144303 2.456376 1.101468 0.000000 11 C 2.395676 2.417319 3.405347 1.403616 2.166066 12 H 2.562171 3.397677 4.285311 2.161726 2.472920 13 H 3.086934 2.764042 3.850648 2.174572 3.104522 14 C 3.560439 1.403622 2.166077 2.417322 3.405353 15 H 3.839809 2.174570 3.104506 2.764040 3.850641 16 H 4.344176 2.161705 2.472893 3.397670 4.285303 11 12 13 14 15 11 C 0.000000 12 H 1.099860 0.000000 13 H 1.102250 1.851130 0.000000 14 C 2.810866 3.902039 2.674544 0.000000 15 H 2.674597 3.736503 2.112647 1.102253 0.000000 16 H 3.902043 4.986446 3.736456 1.099862 1.851127 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4023655 3.9267416 2.4853175 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3860016364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000192 0.000002 0.000135 Rot= 1.000000 0.000000 -0.000055 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106944527663 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.31D-03 Max=3.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.34D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.96D-08 Max=6.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.91D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025952922 -0.012824681 0.010722461 2 1 0.001627243 0.000689576 -0.000359180 3 1 0.001507689 0.000709625 -0.000926217 4 6 -0.025954738 0.012804227 0.010725257 5 1 0.001506212 -0.000706545 -0.000922697 6 1 0.001627641 -0.000686758 -0.000358360 7 6 -0.002901697 0.007066255 -0.003963105 8 1 -0.001023009 -0.000401188 0.001147378 9 6 -0.002891051 -0.007066839 -0.003974432 10 1 -0.001024731 0.000400209 0.001148532 11 6 0.028393133 -0.007516714 -0.007053542 12 1 0.000417568 -0.000379283 -0.000312053 13 1 -0.002067906 0.000779230 0.000744083 14 6 0.028384276 0.007534143 -0.007050512 15 1 -0.002067746 -0.000780063 0.000743596 16 1 0.000420038 0.000378805 -0.000311209 ------------------------------------------------------------------- Cartesian Forces: Max 0.028393133 RMS 0.009024108 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 = 0.000011158 at pt 13 Maximum DWI gradient std dev = 0.012723050 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.49891 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437179 -0.712797 -0.229427 2 1 0 1.362214 -1.229608 -1.199367 3 1 0 2.061837 -1.228664 0.517899 4 6 0 1.436568 0.713821 -0.229667 5 1 0 2.060941 1.230495 0.517334 6 1 0 1.360898 1.230233 -1.199763 7 6 0 -1.233511 -0.685373 -0.289764 8 1 0 -1.836723 -1.231857 -1.031398 9 6 0 -1.234062 0.684504 -0.289681 10 1 0 -1.837711 1.230589 -1.031253 11 6 0 -0.308135 1.400936 0.503596 12 1 0 -0.236965 2.490676 0.367277 13 1 0 -0.105578 1.061188 1.533276 14 6 0 -0.307070 -1.401162 0.503502 15 1 0 -0.104909 -1.061374 1.533251 16 1 0 -0.235111 -2.490842 0.367100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101589 0.000000 3 H 1.102185 1.854312 0.000000 4 C 1.426618 2.173192 2.173261 0.000000 5 H 2.173272 3.080160 2.459159 1.102181 0.000000 6 H 2.173185 2.459841 3.080236 1.101587 1.854315 7 C 2.671513 2.803812 3.436103 3.015076 3.895558 8 H 3.410428 3.203345 4.195128 3.891384 4.863489 9 C 3.015230 3.351418 3.895554 2.671465 3.436047 10 H 3.891604 4.039846 4.863566 3.410351 4.194950 11 C 2.837484 3.551044 3.540024 2.013404 2.375239 12 H 3.663475 4.341918 4.375004 2.512820 2.625060 13 H 2.938408 3.856098 3.312416 2.367878 2.398875 14 C 2.013315 2.390754 2.375222 2.837423 3.540238 15 H 2.367821 3.106115 2.398690 2.938597 3.312953 16 H 2.512736 2.568263 2.625224 3.663401 4.375245 6 7 8 9 10 6 H 0.000000 7 C 3.350911 0.000000 8 H 4.039185 1.101149 0.000000 9 C 2.803549 1.369877 2.141445 0.000000 10 H 3.203045 2.141442 2.462447 1.101150 0.000000 11 C 2.390867 2.416284 3.409455 1.414179 2.173564 12 H 2.568559 3.392947 4.286346 2.165191 2.471051 13 H 3.106224 2.765173 3.851294 2.176818 3.099321 14 C 3.550700 1.414185 2.173573 2.416290 3.409465 15 H 3.856088 2.176810 3.099301 2.765168 3.851283 16 H 4.341509 2.165177 2.471032 3.392947 4.286347 11 12 13 14 15 11 C 0.000000 12 H 1.100536 0.000000 13 H 1.103041 1.849392 0.000000 14 C 2.802099 3.894852 2.676602 0.000000 15 H 2.676652 3.740855 2.122562 1.103044 0.000000 16 H 3.894856 4.981518 3.740810 1.100539 1.849388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4153680 3.9620691 2.5004872 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4900459235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000139 0.000000 0.000133 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101294572221 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.93D-05 Max=6.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.70D-07 Max=4.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.37D-08 Max=6.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.86D-09 Max=9.41D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036688878 -0.016815800 0.015387437 2 1 0.002026963 0.000988496 -0.000412802 3 1 0.001936845 0.001015678 -0.001213363 4 6 -0.036692844 0.016789147 0.015393201 5 1 0.001936889 -0.001014430 -0.001212034 6 1 0.002026927 -0.000985138 -0.000411867 7 6 -0.003318337 0.008220222 -0.005143365 8 1 -0.001514694 -0.000613712 0.001706642 9 6 -0.003308316 -0.008222577 -0.005151370 10 1 -0.001515921 0.000612307 0.001707088 11 6 0.039559602 -0.010906135 -0.010749085 12 1 0.000664549 -0.000548841 -0.000485273 13 1 -0.002665317 0.001034571 0.000906780 14 6 0.039551950 0.010933427 -0.010743521 15 1 -0.002664958 -0.001036380 0.000906178 16 1 0.000665540 0.000549165 -0.000484647 ------------------------------------------------------------------- Cartesian Forces: Max 0.039559602 RMS 0.012577956 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 = 0.000013819 at pt 28 Maximum DWI gradient std dev = 0.007645971 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.74834 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421582 -0.719636 -0.222844 2 1 0 1.371681 -1.224787 -1.201609 3 1 0 2.071345 -1.223743 0.512409 4 6 0 1.420970 0.720650 -0.223083 5 1 0 2.070452 1.225578 0.511849 6 1 0 1.370364 1.225427 -1.202000 7 6 0 -1.234769 -0.682123 -0.291860 8 1 0 -1.844574 -1.235124 -1.022665 9 6 0 -1.235316 0.681254 -0.291779 10 1 0 -1.845567 1.233849 -1.022520 11 6 0 -0.291458 1.396278 0.498845 12 1 0 -0.233329 2.487911 0.364668 13 1 0 -0.118228 1.066027 1.538014 14 6 0 -0.290395 -1.396492 0.498754 15 1 0 -0.117557 -1.066223 1.537987 16 1 0 -0.231472 -2.488076 0.364494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102563 0.000000 3 H 1.103137 1.851320 0.000000 4 C 1.440286 2.178225 2.178210 0.000000 5 H 2.178226 3.070587 2.449322 1.103134 0.000000 6 H 2.178219 2.450214 3.070668 1.102561 1.851324 7 C 2.657512 2.813487 3.445372 3.004239 3.899969 8 H 3.401943 3.221246 4.206067 3.889494 4.872086 9 C 3.004389 3.355177 3.899966 2.657466 3.445316 10 H 3.889711 4.053103 4.872162 3.401872 4.205896 11 C 2.816458 3.539428 3.528106 1.977387 2.368106 12 H 3.656810 4.337442 4.371467 2.491057 2.631074 13 H 2.942827 3.869520 3.330036 2.364292 2.422559 14 C 1.977297 2.383949 2.368089 2.816399 3.528317 15 H 2.364233 3.122235 2.422378 2.943016 3.330570 16 H 2.490970 2.572679 2.631231 3.656737 4.371704 6 7 8 9 10 6 H 0.000000 7 C 3.354672 0.000000 8 H 4.052444 1.100795 0.000000 9 C 2.813218 1.363377 2.139602 0.000000 10 H 3.220947 2.139600 2.468974 1.100796 0.000000 11 C 2.384054 2.415533 3.413421 1.423802 2.180869 12 H 2.572964 3.388662 4.287400 2.167697 2.469063 13 H 3.122337 2.766068 3.851318 2.178090 3.093251 14 C 3.539088 1.423809 2.180878 2.415542 3.413433 15 H 3.869508 2.178080 3.093227 2.766062 3.851304 16 H 4.337036 2.167687 2.469048 3.388664 4.287404 11 12 13 14 15 11 C 0.000000 12 H 1.101383 0.000000 13 H 1.104060 1.847091 0.000000 14 C 2.792770 3.887136 2.678377 0.000000 15 H 2.678426 3.744589 2.132250 1.104063 0.000000 16 H 3.887139 4.975987 3.744545 1.101386 1.847086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4302297 4.0000433 2.5163496 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6177027823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000085 0.000000 0.000137 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.940911323086E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.67D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=2.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.06D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-09 Max=5.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044794926 -0.018738708 0.019071286 2 1 0.002068413 0.001247138 -0.000301396 3 1 0.001996953 0.001277915 -0.001367306 4 6 -0.044799764 0.018706381 0.019078682 5 1 0.001998362 -0.001277375 -0.001366567 6 1 0.002068264 -0.001243507 -0.000300366 7 6 -0.002965973 0.007906619 -0.005619940 8 1 -0.001883372 -0.000789943 0.002192596 9 6 -0.002957617 -0.007909506 -0.005626497 10 1 -0.001884373 0.000788094 0.002192742 11 6 0.047503320 -0.013775342 -0.014129060 12 1 0.000952175 -0.000716555 -0.000665223 13 1 -0.002874896 0.001174169 0.000814350 14 6 0.047495320 0.013809789 -0.014122398 15 1 -0.002874303 -0.001176321 0.000813749 16 1 0.000952416 0.000717151 -0.000664651 ------------------------------------------------------------------- Cartesian Forces: Max 0.047503320 RMS 0.015144634 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 = 0.000011771 at pt 45 Maximum DWI gradient std dev = 0.005163490 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.99776 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405701 -0.725942 -0.216042 2 1 0 1.379526 -1.219638 -1.202826 3 1 0 2.079231 -1.218502 0.507219 4 6 0 1.405087 0.726944 -0.216277 5 1 0 2.078345 1.220338 0.506661 6 1 0 1.378208 1.220293 -1.203213 7 6 0 -1.235642 -0.679584 -0.293739 8 1 0 -1.852611 -1.238586 -1.013303 9 6 0 -1.236186 0.678714 -0.293661 10 1 0 -1.853607 1.237303 -1.013158 11 6 0 -0.274771 1.391342 0.493645 12 1 0 -0.228980 2.484839 0.361687 13 1 0 -0.129456 1.070621 1.541319 14 6 0 -0.273711 -1.391544 0.493556 15 1 0 -0.128783 -1.070826 1.541289 16 1 0 -0.227123 -2.485001 0.361515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103705 0.000000 3 H 1.104248 1.847658 0.000000 4 C 1.452886 2.182456 2.182355 0.000000 5 H 2.182374 3.060095 2.438840 1.104244 0.000000 6 H 2.182451 2.439931 3.060184 1.103702 1.847663 7 C 2.642891 2.820850 3.452585 2.992953 3.902929 8 H 3.393379 3.237744 4.215657 3.887306 4.879448 9 C 2.993100 3.357420 3.902924 2.642846 3.452533 10 H 3.887520 4.065179 4.879522 3.393313 4.215494 11 C 2.794733 3.525894 3.514654 1.940963 2.359358 12 H 3.648982 4.331067 4.366205 2.468686 2.635096 13 H 2.944938 3.879774 3.344808 2.358406 2.442810 14 C 1.940871 2.374965 2.359336 2.794677 3.514864 15 H 2.358346 3.134854 2.442628 2.945126 3.345340 16 H 2.468597 2.574806 2.635245 3.648910 4.366439 6 7 8 9 10 6 H 0.000000 7 C 3.356916 0.000000 8 H 4.064522 1.100412 0.000000 9 C 2.820576 1.358298 2.138668 0.000000 10 H 3.237444 2.138668 2.475889 1.100412 0.000000 11 C 2.375063 2.414950 3.417161 1.432483 2.187900 12 H 2.575081 3.384749 4.288434 2.169339 2.466974 13 H 3.134950 2.766641 3.850687 2.178438 3.086395 14 C 3.525557 1.432491 2.187909 2.414960 3.417176 15 H 3.879760 2.178425 3.086368 2.766635 3.850672 16 H 4.330665 2.169331 2.466959 3.384753 4.288440 11 12 13 14 15 11 C 0.000000 12 H 1.102382 0.000000 13 H 1.105260 1.844302 0.000000 14 C 2.782887 3.878884 2.679715 0.000000 15 H 2.679765 3.747566 2.141447 1.105265 0.000000 16 H 3.878887 4.969840 3.747522 1.102385 1.844297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4471806 4.0408957 2.5330238 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7712362229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000032 0.000000 0.000145 Rot= 1.000000 0.000000 -0.000106 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.857994415742E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.30D-04 Max=4.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.87D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.24D-09 Max=2.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050804067 -0.019208473 0.021938580 2 1 0.001855678 0.001450210 -0.000098105 3 1 0.001795434 0.001480144 -0.001400747 4 6 -0.050808802 0.019171889 0.021947437 5 1 0.001797673 -0.001480235 -0.001400303 6 1 0.001855618 -0.001446562 -0.000097004 7 6 -0.002129212 0.006873171 -0.005607272 8 1 -0.002133136 -0.000928809 0.002601762 9 6 -0.002122754 -0.006875965 -0.005612892 10 1 -0.002134053 0.000926630 0.002601725 11 6 0.052954938 -0.016164391 -0.017169140 12 1 0.001257982 -0.000872170 -0.000843555 13 1 -0.002794956 0.001217462 0.000572433 14 6 0.052946086 0.016203693 -0.017161771 15 1 -0.002794172 -0.001219617 0.000571838 16 1 0.001257743 0.000873023 -0.000842985 ------------------------------------------------------------------- Cartesian Forces: Max 0.052954938 RMS 0.016971088 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 = 0.000008688 at pt 45 Maximum DWI gradient std dev = 0.003852217 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.24717 # 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 1.389585 -0.731714 -0.209044 2 1 0 1.385644 -1.214257 -1.203069 3 1 0 2.085376 -1.213047 0.502475 4 6 0 1.388970 0.732704 -0.209276 5 1 0 2.084499 1.214883 0.501918 6 1 0 1.384326 1.214925 -1.203452 7 6 0 -1.236140 -0.677633 -0.295405 8 1 0 -1.860687 -1.242196 -1.003377 9 6 0 -1.236683 0.676762 -0.295328 10 1 0 -1.861687 1.240904 -1.003232 11 6 0 -0.258124 1.386159 0.488015 12 1 0 -0.223899 2.481484 0.358328 13 1 0 -0.139102 1.074883 1.543248 14 6 0 -0.257067 -1.386348 0.487929 15 1 0 -0.138425 -1.075095 1.543216 16 1 0 -0.222044 -2.481642 0.358158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104966 0.000000 3 H 1.105470 1.843504 0.000000 4 C 1.464419 2.185931 2.185754 0.000000 5 H 2.185775 3.048951 2.427930 1.105466 0.000000 6 H 2.185927 2.429182 3.049049 1.104963 1.843510 7 C 2.627702 2.825875 3.457709 2.981220 3.904355 8 H 3.384646 3.252587 4.223726 3.884727 4.885453 9 C 2.981365 3.358057 3.904349 2.627658 3.457662 10 H 3.884937 4.075894 4.885524 3.384584 4.223570 11 C 2.772404 3.510542 3.499725 1.904242 2.348918 12 H 3.640039 4.322857 4.359253 2.445762 2.636968 13 H 2.944691 3.886807 3.356506 2.350198 2.459343 14 C 1.904148 2.363808 2.348890 2.772348 3.499933 15 H 2.350136 3.143920 2.459159 2.944877 3.357036 16 H 2.445673 2.574559 2.637110 3.639969 4.359484 6 7 8 9 10 6 H 0.000000 7 C 3.357554 0.000000 8 H 4.075240 1.100007 0.000000 9 C 2.825596 1.354395 2.138484 0.000000 10 H 3.252286 2.138484 2.483100 1.100007 0.000000 11 C 2.363900 2.414436 3.420630 1.440294 2.194614 12 H 2.574824 3.381127 4.289418 2.170258 2.464799 13 H 3.144011 2.766849 3.849417 2.177969 3.078868 14 C 3.510208 1.440303 2.194623 2.414448 3.420646 15 H 3.886791 2.177954 3.078839 2.766842 3.849400 16 H 4.322459 2.170250 2.464784 3.381132 4.289425 11 12 13 14 15 11 C 0.000000 12 H 1.103507 0.000000 13 H 1.106606 1.841129 0.000000 14 C 2.772507 3.870145 2.680536 0.000000 15 H 2.680587 3.749736 2.149978 1.106610 0.000000 16 H 3.870148 4.963127 3.749692 1.103511 1.841122 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4662605 4.0846361 2.5505325 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9508203031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000017 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767431028140E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.62D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055241971 -0.018846172 0.024163337 2 1 0.001497086 0.001600083 0.000138225 3 1 0.001442072 0.001623594 -0.001342886 4 6 -0.055246340 0.018806552 0.024173556 5 1 0.001444788 -0.001624277 -0.001342573 6 1 0.001497221 -0.001596594 0.000139384 7 6 -0.001073918 0.005664625 -0.005322250 8 1 -0.002285291 -0.001034490 0.002943042 9 6 -0.001069239 -0.005667017 -0.005327197 10 1 -0.002286188 0.001032079 0.002942891 11 6 0.056642193 -0.018103696 -0.019840815 12 1 0.001556973 -0.001007082 -0.001012208 13 1 -0.002533418 0.001194925 0.000266273 14 6 0.056632133 0.018146177 -0.019832867 15 1 -0.002532501 -0.001196884 0.000265705 16 1 0.001556401 0.001008176 -0.001011617 ------------------------------------------------------------------- Cartesian Forces: Max 0.056642193 RMS 0.018280818 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 = 0.000006264 at pt 45 Maximum DWI gradient std dev = 0.002896364 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.49659 # 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 1.373293 -0.736987 -0.201881 2 1 0 1.390064 -1.208725 -1.202441 3 1 0 2.089795 -1.207475 0.498272 4 6 0 1.372676 0.737966 -0.202111 5 1 0 2.088929 1.209307 0.497717 6 1 0 1.388747 1.209404 -1.202819 7 6 0 -1.236295 -0.676143 -0.296870 8 1 0 -1.868692 -1.245914 -0.992950 9 6 0 -1.236836 0.675271 -0.296795 10 1 0 -1.869695 1.244614 -0.992806 11 6 0 -0.241557 1.380769 0.481996 12 1 0 -0.218127 2.477890 0.354610 13 1 0 -0.147132 1.078774 1.543929 14 6 0 -0.240503 -1.380946 0.481912 15 1 0 -0.146453 -1.078993 1.543895 16 1 0 -0.216274 -2.478044 0.354443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106317 0.000000 3 H 1.106774 1.839036 0.000000 4 C 1.474954 2.188737 2.188501 0.000000 5 H 2.188524 3.037405 2.416782 1.106770 0.000000 6 H 2.188733 2.418129 3.037513 1.106313 1.839043 7 C 2.612025 2.828685 3.460844 2.969076 3.904280 8 H 3.375687 3.265694 4.230230 3.881710 4.890088 9 C 2.969218 3.357118 3.904272 2.611982 3.460803 10 H 3.881916 4.085198 4.890155 3.375628 4.230083 11 C 2.749604 3.493565 3.483457 1.867337 2.336837 12 H 3.630116 4.312982 4.350754 2.422381 2.636719 13 H 2.942199 3.890780 3.365142 2.339791 2.472158 14 C 1.867242 2.350628 2.336803 2.749550 3.483664 15 H 2.339729 3.149615 2.471971 2.942385 3.365670 16 H 2.422292 2.572038 2.636852 3.630046 4.350983 6 7 8 9 10 6 H 0.000000 7 C 3.356616 0.000000 8 H 4.084548 1.099587 0.000000 9 C 2.828403 1.351414 2.138884 0.000000 10 H 3.265392 2.138885 2.490527 1.099587 0.000000 11 C 2.350714 2.413923 3.423813 1.447351 2.201003 12 H 2.572292 3.377724 4.290338 2.170607 2.462555 13 H 3.149700 2.766686 3.847557 2.176817 3.070789 14 C 3.493234 1.447360 2.201012 2.413937 3.423832 15 H 3.890763 2.176801 3.070758 2.766679 3.847539 16 H 4.312589 2.170599 2.462539 3.377729 4.290345 11 12 13 14 15 11 C 0.000000 12 H 1.104740 0.000000 13 H 1.108070 1.837674 0.000000 14 C 2.761716 3.861001 2.680825 0.000000 15 H 2.680877 3.751127 2.157767 1.108075 0.000000 16 H 3.861004 4.955935 3.751082 1.104744 1.837666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4873649 4.1311181 2.5688261 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1550682185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000060 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.671464325902E-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 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.93D-05 Max=3.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.20D-07 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.52D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058421972 -0.018044531 0.025846161 2 1 0.001075050 0.001705747 0.000371204 3 1 0.001018190 0.001716585 -0.001223209 4 6 -0.058426193 0.018002972 0.025857696 5 1 0.001021139 -0.001717801 -0.001222922 6 1 0.001075425 -0.001702512 0.000372414 7 6 0.000030038 0.004543882 -0.004905510 8 1 -0.002361645 -0.001112295 0.003226280 9 6 0.000033232 -0.004545750 -0.004909941 10 1 -0.002362552 0.001109737 0.003226056 11 6 0.059009331 -0.019603972 -0.022106839 12 1 0.001830109 -0.001116501 -0.001165876 13 1 -0.002174052 0.001133597 -0.000050733 14 6 0.058997659 0.019648295 -0.022098275 15 1 -0.002173054 -0.001135255 -0.000051252 16 1 0.001829295 0.001117804 -0.001165255 ------------------------------------------------------------------- Cartesian Forces: Max 0.059009331 RMS 0.019197752 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 = 0.000004951 at pt 33 Maximum DWI gradient std dev = 0.002231340 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.74602 # 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 1.356875 -0.741812 -0.194586 2 1 0 1.392909 -1.203091 -1.201067 3 1 0 2.092594 -1.201852 0.494656 4 6 0 1.356258 0.742779 -0.194813 5 1 0 2.091737 1.203680 0.494101 6 1 0 1.391593 1.203779 -1.201442 7 6 0 -1.236142 -0.675001 -0.298157 8 1 0 -1.876556 -1.249712 -0.982059 9 6 0 -1.236682 0.674129 -0.298082 10 1 0 -1.877562 1.248404 -0.981916 11 6 0 -0.225097 1.375221 0.475633 12 1 0 -0.211731 2.474107 0.350554 13 1 0 -0.153616 1.082302 1.543519 14 6 0 -0.224046 -1.375385 0.475552 15 1 0 -0.152933 -1.082525 1.543483 16 1 0 -0.209881 -2.474257 0.350389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107737 0.000000 3 H 1.108139 1.834404 0.000000 4 C 1.484592 2.190959 2.190696 0.000000 5 H 2.190720 3.025641 2.405532 1.108134 0.000000 6 H 2.190957 2.406871 3.025758 1.107733 1.834412 7 C 2.595945 2.829493 3.462168 2.956572 3.902806 8 H 3.366475 3.277123 4.235225 3.878255 4.893417 9 C 2.956711 3.354711 3.902796 2.595903 3.462132 10 H 3.878458 4.093144 4.893481 3.366419 4.235087 11 C 2.726474 3.475192 3.466029 1.830345 2.323250 12 H 3.619370 4.301649 4.340893 2.398647 2.634493 13 H 2.937684 3.891980 3.370895 2.327399 2.481455 14 C 1.830250 2.335654 2.323209 2.726421 3.466234 15 H 2.327336 3.152256 2.481264 2.937868 3.371422 16 H 2.398559 2.567452 2.634619 3.619303 4.341119 6 7 8 9 10 6 H 0.000000 7 C 3.354211 0.000000 8 H 4.092499 1.099157 0.000000 9 C 2.829208 1.349130 2.139726 0.000000 10 H 3.276821 2.139728 2.498116 1.099157 0.000000 11 C 2.335735 2.413374 3.426727 1.453778 2.207073 12 H 2.567697 3.374482 4.291193 2.170524 2.460248 13 H 3.152338 2.766179 3.845174 2.175116 3.062254 14 C 3.474865 1.453788 2.207082 2.413390 3.426747 15 H 3.891961 2.175098 3.062220 2.766172 3.845155 16 H 4.301261 2.170516 2.460230 3.374488 4.291200 11 12 13 14 15 11 C 0.000000 12 H 1.106063 0.000000 13 H 1.109635 1.834029 0.000000 14 C 2.750606 3.851541 2.680623 0.000000 15 H 2.680677 3.751822 2.164828 1.109640 0.000000 16 H 3.851544 4.948364 3.751778 1.106067 1.834021 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5103159 4.1801184 2.5878149 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3818232076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000096 0.000000 0.000186 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.571886578601E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.61D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.26D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.060441880 -0.016991333 0.027009615 2 1 0.000645131 0.001776219 0.000580190 3 1 0.000578236 0.001768059 -0.001065114 4 6 -0.060446481 0.016948949 0.027022464 5 1 0.000581242 -0.001769732 -0.001064784 6 1 0.000645747 -0.001773275 0.000581452 7 6 0.001087440 0.003597036 -0.004433770 8 1 -0.002379811 -0.001166826 0.003458595 9 6 0.001089488 -0.003598362 -0.004437783 10 1 -0.002380736 0.001164188 0.003458330 11 6 0.060227397 -0.020644007 -0.023909775 12 1 0.002064717 -0.001197080 -0.001301620 13 1 -0.001774435 0.001053527 -0.000347968 14 6 0.060213627 0.020688933 -0.023900456 15 1 -0.001773406 -0.001054840 -0.000348412 16 1 0.002063726 0.001198546 -0.001300964 ------------------------------------------------------------------- Cartesian Forces: Max 0.060446481 RMS 0.019758416 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 = 0.000004838 at pt 19 Maximum DWI gradient std dev = 0.001777641 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 1.99546 # 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 1.340376 -0.746239 -0.187184 2 1 0 1.394350 -1.197370 -1.199072 3 1 0 2.093923 -1.196211 0.491632 4 6 0 1.339756 0.747194 -0.187406 5 1 0 2.093076 1.198033 0.491079 6 1 0 1.393036 1.198068 -1.199442 7 6 0 -1.235716 -0.674118 -0.299287 8 1 0 -1.884258 -1.253584 -0.970701 9 6 0 -1.236256 0.673245 -0.299213 10 1 0 -1.885267 1.252267 -0.970558 11 6 0 -0.208766 1.369558 0.468972 12 1 0 -0.204772 2.470181 0.346169 13 1 0 -0.158681 1.085507 1.542175 14 6 0 -0.207719 -1.369710 0.468893 15 1 0 -0.157996 -1.085733 1.542138 16 1 0 -0.202925 -2.470325 0.346006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109212 0.000000 3 H 1.109549 1.829723 0.000000 4 C 1.493434 2.192665 2.192415 0.000000 5 H 2.192440 3.013766 2.394244 1.109544 0.000000 6 H 2.192663 2.395439 3.013892 1.109208 1.829731 7 C 2.579538 2.828542 3.461883 2.943757 3.900062 8 H 3.357016 3.287032 4.238825 3.874395 4.895550 9 C 2.943895 3.350975 3.900051 2.579498 3.461852 10 H 3.874593 4.099857 4.895610 3.356963 4.238695 11 C 2.703142 3.455643 3.447616 1.793346 2.308329 12 H 3.607950 4.289043 4.329848 2.374648 2.630487 13 H 2.931407 3.890741 3.374033 2.313271 2.487544 14 C 1.793251 2.319145 2.308284 2.703090 3.447819 15 H 2.313207 3.152217 2.487349 2.931588 3.374557 16 H 2.374561 2.561048 2.630606 3.607884 4.330072 6 7 8 9 10 6 H 0.000000 7 C 3.350477 0.000000 8 H 4.099217 1.098719 0.000000 9 C 2.828255 1.347363 2.140905 0.000000 10 H 3.286731 2.140907 2.505851 1.098720 0.000000 11 C 2.319220 2.412770 3.429403 1.459691 2.212840 12 H 2.561284 3.371361 4.291997 2.170128 2.457874 13 H 3.152294 2.765369 3.842331 2.172979 3.053315 14 C 3.455321 1.459701 2.212849 2.412787 3.429424 15 H 3.890721 2.172960 3.053279 2.765362 3.842311 16 H 4.288661 2.170119 2.457855 3.371367 4.292005 11 12 13 14 15 11 C 0.000000 12 H 1.107460 0.000000 13 H 1.111287 1.830267 0.000000 14 C 2.739268 3.841853 2.680005 0.000000 15 H 2.680059 3.751940 2.171240 1.111292 0.000000 16 H 3.841856 4.940506 3.751895 1.107464 1.830258 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5349210 4.2313987 2.6073960 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6287969267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000126 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000165 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.470456206339E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.23D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.37D-09 Max=5.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061225600 -0.015735861 0.027611997 2 1 0.000242612 0.001817695 0.000753344 3 1 0.000157687 0.001784642 -0.000884888 4 6 -0.061231256 0.015693892 0.027626176 5 1 0.000160618 -0.001786681 -0.000884471 6 1 0.000243450 -0.001815043 0.000754665 7 6 0.002045312 0.002827167 -0.003944126 8 1 -0.002352665 -0.001200957 0.003643493 9 6 0.002046548 -0.002827989 -0.003947789 10 1 -0.002353600 0.001198296 0.003643214 11 6 0.060261443 -0.021164704 -0.025165232 12 1 0.002252342 -0.001245077 -0.001417945 13 1 -0.001372092 0.000968393 -0.000607932 14 6 0.060245064 0.021208931 -0.025154975 15 1 -0.001371079 -0.000969356 -0.000608279 16 1 0.002251216 0.001246651 -0.001417250 ------------------------------------------------------------------- Cartesian Forces: Max 0.061231256 RMS 0.019936155 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 = 0.000005357 at pt 19 Maximum DWI gradient std dev = 0.001481880 at pt 47 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.24491 # 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 1.323828 -0.750304 -0.179692 2 1 0 1.394567 -1.191545 -1.196563 3 1 0 2.093944 -1.190551 0.489191 4 6 0 1.323207 0.751248 -0.179911 5 1 0 2.093106 1.192366 0.488639 6 1 0 1.393256 1.192250 -1.196928 7 6 0 -1.235046 -0.673425 -0.300285 8 1 0 -1.891824 -1.257541 -0.958813 9 6 0 -1.235586 0.672552 -0.300212 10 1 0 -1.892836 1.256215 -0.958671 11 6 0 -0.192578 1.363824 0.462048 12 1 0 -0.197287 2.466150 0.341437 13 1 0 -0.162486 1.088453 1.540036 14 6 0 -0.191536 -1.363964 0.461971 15 1 0 -0.161797 -1.088682 1.539999 16 1 0 -0.195444 -2.466290 0.341276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110731 0.000000 3 H 1.110991 1.825074 0.000000 4 C 1.501552 2.193882 2.193699 0.000000 5 H 2.193724 3.001815 2.382917 1.110985 0.000000 6 H 2.193879 2.383796 3.001950 1.110727 1.825082 7 C 2.562867 2.826062 3.460183 2.930673 3.896174 8 H 3.347347 3.295640 4.241172 3.870186 4.896613 9 C 2.930809 3.346043 3.896162 2.562828 3.460156 10 H 3.870381 4.105501 4.896670 3.347296 4.241051 11 C 2.679711 3.435102 3.428374 1.756406 2.292260 12 H 3.595962 4.275298 4.317757 2.350445 2.624898 13 H 2.923631 3.887387 3.374849 2.297653 2.490768 14 C 1.756314 2.301345 2.292211 2.679661 3.428575 15 H 2.297589 3.149860 2.490570 2.923811 3.375370 16 H 2.350362 2.553049 2.625011 3.595899 4.317979 6 7 8 9 10 6 H 0.000000 7 C 3.345548 0.000000 8 H 4.104866 1.098275 0.000000 9 C 2.825774 1.345976 2.142349 0.000000 10 H 3.295339 2.142351 2.513756 1.098275 0.000000 11 C 2.301415 2.412109 3.431884 1.465183 2.218309 12 H 2.553276 3.368335 4.292783 2.169511 2.455425 13 H 3.149934 2.764304 3.839081 2.170491 3.043977 14 C 3.434785 1.465193 2.218317 2.412128 3.431907 15 H 3.887366 2.170471 3.043939 2.764298 3.839061 16 H 4.274922 2.169502 2.455404 3.368342 4.292790 11 12 13 14 15 11 C 0.000000 12 H 1.108915 0.000000 13 H 1.113012 1.826445 0.000000 14 C 2.727788 3.832015 2.679070 0.000000 15 H 2.679125 3.751619 2.177135 1.113017 0.000000 16 H 3.832018 4.932440 3.751574 1.108920 1.826437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5610103 4.2847451 2.6274697 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8939786641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000152 0.000000 0.000225 Rot= 1.000000 0.000000 -0.000178 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.369182309064E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.060567921 -0.014243918 0.027563184 2 1 -0.000110193 0.001832481 0.000882726 3 1 -0.000219325 0.001769414 -0.000692736 4 6 -0.060575260 0.014203765 0.027578658 5 1 -0.000216576 -0.001771710 -0.000692208 6 1 -0.000109172 -0.001830095 0.000884112 7 6 0.002869219 0.002207368 -0.003451507 8 1 -0.002288990 -0.001215273 0.003780547 9 6 0.002869970 -0.002207762 -0.003454856 10 1 -0.002289918 0.001212642 0.003780275 11 6 0.058934054 -0.021070248 -0.025761748 12 1 0.002386186 -0.001255298 -0.001513877 13 1 -0.000991322 0.000887324 -0.000819402 14 6 0.058914655 0.021112350 -0.025750400 15 1 -0.000990367 -0.000887958 -0.000819627 16 1 0.002384958 0.001256918 -0.001513143 ------------------------------------------------------------------- Cartesian Forces: Max 0.060575260 RMS 0.019661233 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= -0.0004772404 Current lowest Hessian eigenvalue = 0.0020902532 Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006289 at pt 19 Maximum DWI gradient std dev = 0.001315641 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.49436 # 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 1.307261 -0.754023 -0.172121 2 1 0 1.393725 -1.185561 -1.193627 3 1 0 2.092801 -1.184841 0.487321 4 6 0 1.306637 0.754956 -0.172336 5 1 0 2.091972 1.186649 0.486772 6 1 0 1.392418 1.186274 -1.193988 7 6 0 -1.234151 -0.672871 -0.301170 8 1 0 -1.899328 -1.261616 -0.946255 9 6 0 -1.234691 0.671997 -0.301098 10 1 0 -1.900343 1.260282 -0.946114 11 6 0 -0.176552 1.358062 0.454882 12 1 0 -0.189265 2.462052 0.336302 13 1 0 -0.165188 1.091228 1.537213 14 6 0 -0.175516 -1.358192 0.454810 15 1 0 -0.164497 -1.091459 1.537175 16 1 0 -0.187426 -2.462186 0.336144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112284 0.000000 3 H 1.112449 1.820521 0.000000 4 C 1.508979 2.194590 2.194542 0.000000 5 H 2.194566 2.989761 2.371491 1.112444 0.000000 6 H 2.194587 2.371836 2.989904 1.112280 1.820529 7 C 2.545980 2.822244 3.457231 2.917344 3.891241 8 H 3.337536 3.303206 4.242420 3.865712 4.896738 9 C 2.917479 3.340015 3.891228 2.545940 3.457208 10 H 3.865903 4.110267 4.896791 3.337486 4.242306 11 C 2.656264 3.413703 3.408427 1.719590 2.275214 12 H 3.583465 4.260472 4.304702 2.326072 2.617887 13 H 2.914598 3.882199 3.373615 2.280769 2.491446 14 C 1.719503 2.282468 2.275164 2.656216 3.408627 15 H 2.280708 3.145503 2.491246 2.914775 3.374133 16 H 2.325993 2.543621 2.617996 3.583404 4.304921 6 7 8 9 10 6 H 0.000000 7 C 3.339522 0.000000 8 H 4.109639 1.097824 0.000000 9 C 2.821956 1.344868 2.144022 0.000000 10 H 3.302907 2.144025 2.521899 1.097824 0.000000 11 C 2.282531 2.411393 3.434219 1.470323 2.223467 12 H 2.543839 3.365397 4.293597 2.168753 2.452882 13 H 3.145573 2.763038 3.835457 2.167713 3.034181 14 C 3.413393 1.470333 2.223474 2.411413 3.434242 15 H 3.882177 2.167692 3.034142 2.763032 3.835437 16 H 4.260102 2.168744 2.452860 3.365404 4.293604 11 12 13 14 15 11 C 0.000000 12 H 1.110413 0.000000 13 H 1.114796 1.822615 0.000000 14 C 2.716254 3.822106 2.677940 0.000000 15 H 2.677995 3.751020 2.182688 1.114802 0.000000 16 H 3.822108 4.924238 3.750975 1.110418 1.822606 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884572 4.3399892 2.6479464 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1758496484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000173 0.000000 0.000251 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270506637902E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.74D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=6.59D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.34D-09 Max=3.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058174909 -0.012437714 0.026739544 2 1 -0.000397753 0.001818658 0.000961393 3 1 -0.000534174 0.001721462 -0.000494528 4 6 -0.058184302 0.012400928 0.026756133 5 1 -0.000531688 -0.001723896 -0.000493880 6 1 -0.000396597 -0.001816497 0.000962844 7 6 0.003527913 0.001704858 -0.002958596 8 1 -0.002194235 -0.001207583 0.003864863 9 6 0.003528490 -0.001704932 -0.002961661 10 1 -0.002195125 0.001205031 0.003864619 11 6 0.055977794 -0.020234298 -0.025565565 12 1 0.002458711 -0.001220629 -0.001588149 13 1 -0.000648841 0.000816831 -0.000973220 14 6 0.055955293 0.020272726 -0.025553117 15 1 -0.000647988 -0.000817176 -0.000973303 16 1 0.002457413 0.001222231 -0.001587376 ------------------------------------------------------------------- Cartesian Forces: Max 0.058184302 RMS 0.018836568 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 = 0.000007479 at pt 19 Maximum DWI gradient std dev = 0.001271831 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 2.74382 # 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 1.290704 -0.757378 -0.164472 2 1 0 1.391958 -1.179328 -1.190331 3 1 0 2.090611 -1.179021 0.486032 4 6 0 1.290078 0.758302 -0.164681 5 1 0 2.089790 1.180821 0.485485 6 1 0 1.390655 1.180048 -1.190686 7 6 0 -1.233037 -0.672419 -0.301961 8 1 0 -1.906907 -1.265869 -0.932775 9 6 0 -1.233576 0.671546 -0.301890 10 1 0 -1.907925 1.264526 -0.932634 11 6 0 -0.160714 1.352327 0.447482 12 1 0 -0.180637 2.457923 0.330644 13 1 0 -0.166938 1.093952 1.533783 14 6 0 -0.159685 -1.352446 0.447413 15 1 0 -0.166243 -1.094184 1.533744 16 1 0 -0.178803 -2.458052 0.330489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113858 0.000000 3 H 1.113907 1.816125 0.000000 4 C 1.515680 2.194708 2.194881 0.000000 5 H 2.194903 2.977521 2.359843 1.113902 0.000000 6 H 2.194704 2.359376 2.977672 1.113855 1.816133 7 C 2.528911 2.817224 3.453145 2.903776 3.885324 8 H 3.327697 3.310035 4.242723 3.861081 4.896053 9 C 2.903911 3.332940 3.885311 2.528870 3.453126 10 H 3.861269 4.114372 4.896103 3.327647 4.242616 11 C 2.632861 3.391532 3.387871 1.682975 2.257349 12 H 3.570455 4.244527 4.290697 2.301535 2.609560 13 H 2.904516 3.875403 3.370566 2.262815 2.489838 14 C 1.682895 2.262690 2.257299 2.632817 3.388071 15 H 2.262757 3.139399 2.489636 2.904690 3.371080 16 H 2.301462 2.532847 2.609665 3.570397 4.290913 6 7 8 9 10 6 H 0.000000 7 C 3.332450 0.000000 8 H 4.113750 1.097365 0.000000 9 C 2.816935 1.343965 2.145918 0.000000 10 H 3.309737 2.145921 2.530395 1.097365 0.000000 11 C 2.262746 2.410630 3.436458 1.475145 2.228267 12 H 2.533055 3.362555 4.294515 2.167931 2.450223 13 H 3.139465 2.761628 3.831469 2.164680 3.023797 14 C 3.391231 1.475154 2.228272 2.410651 3.436482 15 H 3.875382 2.164659 3.023756 2.761622 3.831448 16 H 4.244165 2.167922 2.450199 3.362563 4.294523 11 12 13 14 15 11 C 0.000000 12 H 1.111931 0.000000 13 H 1.116623 1.818831 0.000000 14 C 2.704773 3.812215 2.676774 0.000000 15 H 2.676829 3.750350 2.188137 1.116628 0.000000 16 H 3.812217 4.915975 3.750305 1.111936 1.818823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6171862 4.3970161 2.6687442 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4734463496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000193 0.000000 0.000282 Rot= 1.000000 0.000000 -0.000209 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.177406328957E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.54D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.41D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.18D-09 Max=2.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.053701715 -0.010227908 0.024998622 2 1 -0.000606399 0.001769760 0.000982009 3 1 -0.000769572 0.001635622 -0.000293779 4 6 -0.053712975 0.010196091 0.025015873 5 1 -0.000767425 -0.001638057 -0.000293011 6 1 -0.000605168 -0.001767771 0.000983514 7 6 0.003982431 0.001289609 -0.002460336 8 1 -0.002070941 -0.001172126 0.003885776 9 6 0.003983142 -0.001289503 -0.002463133 10 1 -0.002071749 0.001169706 0.003885573 11 6 0.051081908 -0.018509981 -0.024429272 12 1 0.002459254 -0.001131975 -0.001638394 13 1 -0.000358131 0.000762594 -0.001059977 14 6 0.051056829 0.018543151 -0.024415971 15 1 -0.000357411 -0.000762704 -0.001059909 16 1 0.002457923 0.001133493 -0.001637585 ------------------------------------------------------------------- Cartesian Forces: Max 0.053712975 RMS 0.017351648 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 = 0.000008790 at pt 19 Maximum DWI gradient std dev = 0.001371144 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 2.99327 # 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 1.274199 -0.760305 -0.156730 2 1 0 1.389368 -1.172700 -1.186719 3 1 0 2.087448 -1.172996 0.485379 4 6 0 1.273569 0.761219 -0.156934 5 1 0 2.086635 1.174787 0.484835 6 1 0 1.388070 1.173427 -1.187069 7 6 0 -1.231693 -0.672044 -0.302670 8 1 0 -1.914792 -1.270389 -0.917932 9 6 0 -1.232232 0.671171 -0.302600 10 1 0 -1.915813 1.269036 -0.917793 11 6 0 -0.145113 1.346696 0.439823 12 1 0 -0.171246 2.453816 0.324235 13 1 0 -0.167869 1.096805 1.529784 14 6 0 -0.144093 -1.346805 0.439759 15 1 0 -0.167172 -1.097037 1.529746 16 1 0 -0.169417 -2.453939 0.324082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115442 0.000000 3 H 1.115343 1.811968 0.000000 4 C 1.521525 2.194063 2.194574 0.000000 5 H 2.194593 2.964956 2.347783 1.115339 0.000000 6 H 2.194057 2.346127 2.965116 1.115439 1.811976 7 C 2.511690 2.811079 3.447995 2.889952 3.878433 8 H 3.318024 3.316514 4.242251 3.856449 4.894697 9 C 2.890087 3.324803 3.878420 2.511646 3.447979 10 H 3.856634 4.118085 4.894744 3.317973 4.242150 11 C 2.609556 3.368624 3.366787 1.646682 2.238812 12 H 3.556855 4.227306 4.275679 2.276817 2.599949 13 H 2.893571 3.867173 3.365893 2.243965 2.486119 14 C 1.646613 2.242152 2.238765 2.609516 3.366987 15 H 2.243912 3.131729 2.485917 2.893742 3.366403 16 H 2.276753 2.520696 2.600052 3.556800 4.275893 6 7 8 9 10 6 H 0.000000 7 C 3.324317 0.000000 8 H 4.117472 1.096900 0.000000 9 C 2.810789 1.343215 2.148063 0.000000 10 H 3.316218 2.148066 2.539425 1.096900 0.000000 11 C 2.242198 2.409826 3.438662 1.479647 2.232606 12 H 2.520893 3.359845 4.295653 2.167127 2.447417 13 H 3.131790 2.760151 3.827095 2.161403 3.012574 14 C 3.368333 1.479654 2.232609 2.409849 3.438687 15 H 3.867153 2.161382 3.012533 2.760145 3.827074 16 H 4.226953 2.167118 2.447392 3.359854 4.295660 11 12 13 14 15 11 C 0.000000 12 H 1.113444 0.000000 13 H 1.118471 1.815169 0.000000 14 C 2.693501 3.802473 2.675808 0.000000 15 H 2.675864 3.749911 2.193842 1.118476 0.000000 16 H 3.802475 4.907755 3.749867 1.113448 1.815162 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6471726 4.4557620 2.6897727 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7862894431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000215 0.000000 0.000325 Rot= 1.000000 0.000000 -0.000232 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.934177602022E-02 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.96D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046794470 -0.007548989 0.022196088 2 1 -0.000720045 0.001673775 0.000936631 3 1 -0.000906578 0.001501780 -0.000093806 4 6 -0.046806551 0.007523646 0.022213134 5 1 -0.000904822 -0.001504053 -0.000092932 6 1 -0.000718801 -0.001671908 0.000938155 7 6 0.004174895 0.000935771 -0.001944467 8 1 -0.001918302 -0.001097792 0.003823989 9 6 0.004176025 -0.000935675 -0.001947004 10 1 -0.001918971 0.001095563 0.003823834 11 6 0.043944047 -0.015744877 -0.022205055 12 1 0.002371024 -0.000978677 -0.001660041 13 1 -0.000132808 0.000731167 -0.001068982 14 6 0.043917880 0.015771329 -0.022191559 15 1 -0.000132242 -0.000731112 -0.001068772 16 1 0.002369718 0.000980052 -0.001659215 ------------------------------------------------------------------- Cartesian Forces: Max 0.046806551 RMS 0.015098362 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 = 0.000010069 at pt 19 Maximum DWI gradient std dev = 0.001681505 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 3.24272 # 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 1.257830 -0.762656 -0.148864 2 1 0 1.386043 -1.165441 -1.182818 3 1 0 2.083340 -1.166619 0.485511 4 6 0 1.257195 0.763561 -0.149062 5 1 0 2.082534 1.168401 0.484971 6 1 0 1.384751 1.166177 -1.183161 7 6 0 -1.230088 -0.671726 -0.303300 8 1 0 -1.923407 -1.275312 -0.900930 9 6 0 -1.230627 0.670853 -0.303230 10 1 0 -1.924431 1.273950 -0.900791 11 6 0 -0.129852 1.341313 0.431839 12 1 0 -0.160786 2.449829 0.316621 13 1 0 -0.168119 1.100114 1.525206 14 6 0 -0.128841 -1.341413 0.431779 15 1 0 -0.167420 -1.100346 1.525170 16 1 0 -0.158963 -2.449946 0.316473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117021 0.000000 3 H 1.116730 1.808189 0.000000 4 C 1.526217 2.192329 2.193352 0.000000 5 H 2.193368 2.951853 2.335020 1.116725 0.000000 6 H 2.192321 2.331619 2.952022 1.117019 1.808195 7 C 2.494365 2.803828 3.441794 2.875833 3.870517 8 H 3.308880 3.323251 4.241233 3.852083 4.892854 9 C 2.875968 3.315511 3.870503 2.494318 3.441780 10 H 3.852265 4.121821 4.892897 3.308828 4.241137 11 C 2.586419 3.344977 3.345269 1.610945 2.219769 12 H 3.542486 4.208466 4.259499 2.251895 2.588994 13 H 2.881971 3.857663 3.359779 2.224402 2.480361 14 C 1.610890 2.220983 2.219727 2.586386 3.345471 15 H 2.224357 3.122608 2.480162 2.882139 3.360285 16 H 2.251842 2.506965 2.589098 3.542437 4.259711 6 7 8 9 10 6 H 0.000000 7 C 3.315030 0.000000 8 H 4.121217 1.096435 0.000000 9 C 2.803538 1.342578 2.150523 0.000000 10 H 3.322955 2.150526 2.549263 1.096435 0.000000 11 C 2.221017 2.408998 3.440907 1.483762 2.236281 12 H 2.507149 3.357352 4.297202 2.166456 2.444428 13 H 3.122663 2.758737 3.822280 2.157862 3.000052 14 C 3.344698 1.483768 2.236280 2.409022 3.440932 15 H 3.857644 2.157841 3.000010 2.758731 3.822258 16 H 4.208124 2.166448 2.444401 3.357362 4.297210 11 12 13 14 15 11 C 0.000000 12 H 1.114917 0.000000 13 H 1.120310 1.811757 0.000000 14 C 2.682727 3.793126 2.675478 0.000000 15 H 2.675534 3.750250 2.200460 1.120314 0.000000 16 H 3.793126 4.899776 3.750207 1.114921 1.811751 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6784179 4.5161762 2.7108774 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1139679157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000243 0.000000 0.000387 Rot= 1.000000 0.000000 -0.000265 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.225586569914E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.83D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.23D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037155708 -0.004419409 0.018212741 2 1 -0.000715395 0.001510391 0.000817967 3 1 -0.000922223 0.001303052 0.000099183 4 6 -0.037166467 0.004401736 0.018228175 5 1 -0.000920888 -0.001304984 0.000100134 6 1 -0.000714191 -0.001508609 0.000819431 7 6 0.004010084 0.000619892 -0.001387573 8 1 -0.001729566 -0.000963856 0.003644912 9 6 0.004011853 -0.000620051 -0.001389840 10 1 -0.001730018 0.000961881 0.003644804 11 6 0.034352572 -0.011809236 -0.018768945 12 1 0.002165930 -0.000750006 -0.001644324 13 1 0.000010368 0.000731962 -0.000988498 14 6 0.034328117 0.011827877 -0.018756474 15 1 0.000010788 -0.000731830 -0.000988185 16 1 0.002164744 0.000751191 -0.001643509 ------------------------------------------------------------------- Cartesian Forces: Max 0.037166467 RMS 0.011997315 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 = 0.000011090 at pt 19 Maximum DWI gradient std dev = 0.002405094 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.49214 # 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 1.241824 -0.764104 -0.140803 2 1 0 1.382140 -1.157137 -1.178620 3 1 0 2.078255 -1.159670 0.486810 4 6 0 1.241185 0.765003 -0.140993 5 1 0 2.077456 1.161441 0.486276 6 1 0 1.380854 1.157884 -1.178954 7 6 0 -1.228167 -0.671454 -0.303817 8 1 0 -1.933656 -1.280839 -0.880140 9 6 0 -1.228705 0.670580 -0.303749 10 1 0 -1.934682 1.279466 -0.880002 11 6 0 -0.115179 1.336514 0.423347 12 1 0 -0.148682 2.446208 0.306782 13 1 0 -0.167893 1.104649 1.519958 14 6 0 -0.114180 -1.336607 0.423293 15 1 0 -0.167191 -1.104880 1.519923 16 1 0 -0.146865 -2.446319 0.306638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118583 0.000000 3 H 1.118028 1.805059 0.000000 4 C 1.529108 2.188872 2.190705 0.000000 5 H 2.190715 2.937881 2.321111 1.118024 0.000000 6 H 2.188864 2.315021 2.938059 1.118582 1.805064 7 C 2.477098 2.795509 3.434512 2.861401 3.861462 8 H 3.301107 3.331500 4.240126 3.848561 4.890894 9 C 2.861535 3.304914 3.861448 2.477046 3.434499 10 H 3.848738 4.126441 4.890932 3.301050 4.240035 11 C 2.563654 3.320626 3.323570 1.576333 2.200513 12 H 3.527030 4.187353 4.241935 2.226809 2.576535 13 H 2.870133 3.847154 3.352568 2.204453 2.472512 14 C 1.576297 2.199388 2.200480 2.563630 3.323775 15 H 2.204418 3.112120 2.472317 2.870300 3.353069 16 H 2.226770 2.491151 2.576643 3.526988 4.242146 6 7 8 9 10 6 H 0.000000 7 C 3.304441 0.000000 8 H 4.125850 1.095999 0.000000 9 C 2.795218 1.342034 2.153421 0.000000 10 H 3.331206 2.153425 2.560305 1.095998 0.000000 11 C 2.199407 2.408204 3.443323 1.487305 2.238875 12 H 2.491319 3.355284 4.299511 2.166114 2.441217 13 H 3.112165 2.757694 3.816929 2.153983 2.985282 14 C 3.320362 1.487308 2.238871 2.408227 3.443347 15 H 3.847139 2.153963 2.985241 2.757689 3.816905 16 H 4.187025 2.166106 2.441189 3.355295 4.299520 11 12 13 14 15 11 C 0.000000 12 H 1.116302 0.000000 13 H 1.122094 1.808852 0.000000 14 C 2.673122 3.784766 2.676806 0.000000 15 H 2.676861 3.752636 2.209528 1.122098 0.000000 16 H 3.784765 4.892527 3.752593 1.116305 1.808848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7107923 4.5779985 2.7316112 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4541264794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000288 0.000000 0.000488 Rot= 1.000000 0.000000 -0.000317 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.309766214727E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.73D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.15D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=3.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024711171 -0.001090063 0.013022507 2 1 -0.000554721 0.001244091 0.000624379 3 1 -0.000788045 0.001011778 0.000270219 4 6 -0.024717417 0.001080643 0.013034367 5 1 -0.000787119 -0.001013185 0.000271189 6 1 -0.000553594 -0.001242402 0.000625641 7 6 0.003313597 0.000317255 -0.000742106 8 1 -0.001481775 -0.000728720 0.003282108 9 6 0.003316120 -0.000318013 -0.000744098 10 1 -0.001481919 0.000727082 0.003282025 11 6 0.022389716 -0.006675070 -0.014085858 12 1 0.001793722 -0.000440869 -0.001573448 13 1 0.000049119 0.000779614 -0.000809148 14 6 0.022371225 0.006685535 -0.014076247 15 1 0.000049452 -0.000779501 -0.000808821 16 1 0.001792810 0.000441823 -0.001572709 ------------------------------------------------------------------- Cartesian Forces: Max 0.024717417 RMS 0.008066788 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 = 0.000011341 at pt 19 Maximum DWI gradient std dev = 0.004248964 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24927 NET REACTION COORDINATE UP TO THIS POINT = 3.74141 # 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 1.227120 -0.763915 -0.132405 2 1 0 1.378493 -1.147060 -1.174005 3 1 0 2.072173 -1.151905 0.490400 4 6 0 1.226478 0.764809 -0.132587 5 1 0 2.071381 1.153666 0.489876 6 1 0 1.377218 1.147822 -1.174328 7 6 0 -1.225933 -0.671230 -0.303999 8 1 0 -1.947999 -1.287077 -0.851681 9 6 0 -1.226468 0.670356 -0.303932 10 1 0 -1.949025 1.285689 -0.851543 11 6 0 -0.101932 1.333412 0.413830 12 1 0 -0.133889 2.443786 0.291745 13 1 0 -0.167808 1.112943 1.513734 14 6 0 -0.100945 -1.333499 0.413782 15 1 0 -0.167103 -1.113173 1.513702 16 1 0 -0.132079 -2.443889 0.291607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120109 0.000000 3 H 1.119168 1.803180 0.000000 4 C 1.528724 2.182408 2.185659 0.000000 5 H 2.185664 2.922659 2.305571 1.119165 0.000000 6 H 2.182400 2.294882 2.922846 1.120110 1.803184 7 C 2.460793 2.786819 3.426313 2.847088 3.851333 8 H 3.297338 3.345003 4.240428 3.847679 4.890032 9 C 2.847218 3.293303 3.851315 2.460737 3.426300 10 H 3.847848 4.134564 4.890062 3.297276 4.240342 11 C 2.542348 3.296304 3.302938 1.544848 2.182060 12 H 3.510213 4.162919 4.223171 2.202185 2.562593 13 H 2.859754 3.837004 3.345783 2.185316 2.462501 14 C 1.544831 2.178202 2.182038 2.542335 3.303147 15 H 2.185293 3.100610 2.462317 2.859922 3.346280 16 H 2.202163 2.472168 2.562708 3.510180 4.223382 6 7 8 9 10 6 H 0.000000 7 C 3.292843 0.000000 8 H 4.133993 1.095720 0.000000 9 C 2.786529 1.341586 2.156891 0.000000 10 H 3.344710 2.156895 2.572766 1.095719 0.000000 11 C 2.178204 2.407746 3.446221 1.489767 2.239463 12 H 2.472314 3.354221 4.303226 2.166475 2.437830 13 H 3.100645 2.758089 3.811085 2.149548 2.965993 14 C 3.296060 1.489768 2.239455 2.407769 3.446243 15 H 3.836995 2.149528 2.965951 2.758083 3.811059 16 H 4.162611 2.166468 2.437803 3.354232 4.303235 11 12 13 14 15 11 C 0.000000 12 H 1.117523 0.000000 13 H 1.123716 1.807084 0.000000 14 C 2.666911 3.779400 2.683178 0.000000 15 H 2.683234 3.761149 2.226117 1.123718 0.000000 16 H 3.779398 4.887676 3.761107 1.117525 1.807082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7427932 4.6390470 2.7499017 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7886928782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000383 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000407 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639252189029E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.88D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.64D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.05D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010359486 0.001473382 0.006990697 2 1 -0.000180371 0.000811969 0.000380447 3 1 -0.000479120 0.000588168 0.000382753 4 6 -0.010358436 -0.001475137 0.006997005 5 1 -0.000478543 -0.000588918 0.000383624 6 1 -0.000179332 -0.000810502 0.000381277 7 6 0.001738608 -0.000001294 0.000098797 8 1 -0.001090802 -0.000300984 0.002597200 9 6 0.001741673 -0.000000535 0.000097082 10 1 -0.001090524 0.000299820 0.002597067 11 6 0.009243244 -0.000780395 -0.008503495 12 1 0.001163940 -0.000082815 -0.001407393 13 1 -0.000035121 0.000889913 -0.000544828 14 6 0.009235440 0.000783766 -0.008498750 15 1 -0.000034713 -0.000889919 -0.000544621 16 1 0.001163543 0.000083479 -0.001406861 ------------------------------------------------------------------- Cartesian Forces: Max 0.010359486 RMS 0.003728792 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 = 0.000009378 at pt 33 Maximum DWI gradient std dev = 0.010570593 at pt 37 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24808 NET REACTION COORDINATE UP TO THIS POINT = 3.98949 # 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 1.219047 -0.761464 -0.124111 2 1 0 1.381241 -1.136294 -1.168419 3 1 0 2.066401 -1.145021 0.499631 4 6 0 1.218411 0.762360 -0.124286 5 1 0 2.065620 1.146772 0.499124 6 1 0 1.379987 1.137083 -1.168729 7 6 0 -1.224788 -0.671084 -0.302266 8 1 0 -1.971470 -1.291297 -0.811166 9 6 0 -1.225318 0.670205 -0.302203 10 1 0 -1.972488 1.289884 -0.811033 11 6 0 -0.093904 1.336378 0.402212 12 1 0 -0.118183 2.445868 0.263013 13 1 0 -0.170176 1.134289 1.506018 14 6 0 -0.092922 -1.336463 0.402169 15 1 0 -0.169459 -1.134522 1.505986 16 1 0 -0.116374 -2.445961 0.262883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121331 0.000000 3 H 1.119902 1.803306 0.000000 4 C 1.523824 2.172928 2.178638 0.000000 5 H 2.178640 2.908860 2.291794 1.119900 0.000000 6 H 2.172927 2.273378 2.909053 1.121332 1.803308 7 C 2.451987 2.785324 3.420466 2.838249 3.843646 8 H 3.306383 3.375252 4.247822 3.855470 4.894806 9 C 2.838364 3.287540 3.843618 2.451929 3.420454 10 H 3.855618 4.154704 4.894817 3.306318 4.247741 11 C 2.530177 3.279793 3.291466 1.526062 2.169996 12 H 3.496431 4.138738 4.209855 2.184189 2.551939 13 H 2.860270 3.836021 3.348186 2.173567 2.452096 14 C 1.526059 2.163324 2.169982 2.530179 3.291680 15 H 2.173555 3.091459 2.451924 2.860443 3.348679 16 H 2.184180 2.450857 2.552058 3.496409 4.210064 6 7 8 9 10 6 H 0.000000 7 C 3.287108 0.000000 8 H 4.154172 1.095982 0.000000 9 C 2.785041 1.341289 2.159462 0.000000 10 H 3.374965 2.159466 2.581181 1.095981 0.000000 11 C 2.163314 2.409375 3.449958 1.489994 2.236784 12 H 2.450983 3.355518 4.307543 2.167532 2.434814 13 H 3.091486 2.764321 3.807554 2.144379 2.939602 14 C 3.279575 1.489994 2.236776 2.409393 3.449975 15 H 3.836024 2.144358 2.939561 2.764313 3.807524 16 H 4.138455 2.167525 2.434792 3.355528 4.307551 11 12 13 14 15 11 C 0.000000 12 H 1.118452 0.000000 13 H 1.124742 1.807762 0.000000 14 C 2.672840 3.784974 2.707225 0.000000 15 H 2.707281 3.790357 2.268811 1.124745 0.000000 16 H 3.784971 4.891829 3.790313 1.118453 1.807760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610919 4.6802444 2.7535471 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9772638617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000545 0.000000 0.000815 Rot= 1.000000 0.000000 -0.000451 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.789150028436E-02 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.63D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.55D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.98D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.92D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-09 Max=3.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398121 0.000963758 0.002597308 2 1 0.000306388 0.000265794 0.000223123 3 1 -0.000139316 0.000136636 0.000390188 4 6 -0.000393924 -0.000961554 0.002599407 5 1 -0.000139007 -0.000136936 0.000390801 6 1 0.000307248 -0.000264838 0.000223443 7 6 -0.000624038 -0.000265723 0.001177265 8 1 -0.000408336 0.000293890 0.001508416 9 6 -0.000621517 0.000262861 0.001175762 10 1 -0.000407742 -0.000294354 0.001508078 11 6 0.001012424 0.002913816 -0.004430583 12 1 0.000359867 0.000064526 -0.001102410 13 1 -0.000113991 0.000975200 -0.000364428 14 6 0.001013381 -0.002913533 -0.004429750 15 1 -0.000113318 -0.000975296 -0.000364387 16 1 0.000360001 -0.000064246 -0.001102233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004430583 RMS 0.001357036 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 = 0.000002238 at pt 32 Maximum DWI gradient std dev = 0.033347475 at pt 37 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23864 NET REACTION COORDINATE UP TO THIS POINT = 4.22813 # 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 1.220405 -0.760286 -0.117782 2 1 0 1.396112 -1.131401 -1.161727 3 1 0 2.062858 -1.142628 0.513934 4 6 0 1.219778 0.761189 -0.117951 5 1 0 2.062086 1.144370 0.513447 6 1 0 1.394885 1.132219 -1.162028 7 6 0 -1.227309 -0.670936 -0.296992 8 1 0 -1.993153 -1.288761 -0.779501 9 6 0 -1.227832 0.670050 -0.296933 10 1 0 -1.994157 1.287326 -0.779379 11 6 0 -0.092187 1.345128 0.390002 12 1 0 -0.111477 2.451848 0.225683 13 1 0 -0.173287 1.167211 1.497879 14 6 0 -0.091200 -1.345212 0.389961 15 1 0 -0.172544 -1.167447 1.497847 16 1 0 -0.109658 -2.451935 0.225555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121793 0.000000 3 H 1.120257 1.803473 0.000000 4 C 1.521476 2.168516 2.175910 0.000000 5 H 2.175912 2.903250 2.286998 1.120256 0.000000 6 H 2.168518 2.263620 2.903441 1.121795 1.803475 7 C 2.455892 2.800381 3.421300 2.840999 3.843470 8 H 3.323268 3.414378 4.259759 3.868187 4.902734 9 C 2.841095 3.298208 3.843429 2.455837 3.421294 10 H 3.868311 4.182147 4.902724 3.323204 4.259687 11 C 2.532491 3.279648 3.293707 1.523237 2.167125 12 H 3.494236 4.127639 4.210829 2.179140 2.552779 13 H 2.875409 3.849692 3.362119 2.171724 2.442645 14 C 1.523236 2.159988 2.167112 2.532502 3.293920 15 H 2.171714 3.087931 2.442483 2.875587 3.362605 16 H 2.179133 2.436330 2.552894 3.494218 4.211028 6 7 8 9 10 6 H 0.000000 7 C 3.297811 0.000000 8 H 4.181659 1.095919 0.000000 9 C 2.800113 1.340986 2.157667 0.000000 10 H 3.414100 2.157670 2.576087 1.095918 0.000000 11 C 2.159979 2.413499 3.452358 1.489060 2.233446 12 H 2.436450 3.357090 4.306188 2.166606 2.431202 13 H 3.087959 2.776924 3.811846 2.140230 2.918201 14 C 3.279449 1.489059 2.233440 2.413511 3.452369 15 H 3.849706 2.140210 2.918158 2.776916 3.811815 16 H 4.127372 2.166601 2.431186 3.357096 4.306193 11 12 13 14 15 11 C 0.000000 12 H 1.119019 0.000000 13 H 1.124999 1.809032 0.000000 14 C 2.690340 3.800667 2.747087 0.000000 15 H 2.747146 3.836852 2.334658 1.125002 0.000000 16 H 3.800662 4.903784 3.836805 1.119020 1.809030 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545795 4.6840633 2.7367344 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9134943727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000276 0.000000 0.000303 Rot= 1.000000 0.000000 -0.000099 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874106381713E-02 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.49D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.91D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.82D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-09 Max=3.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000679359 0.000071836 0.001647339 2 1 0.000405881 0.000084328 0.000221021 3 1 -0.000111251 0.000046648 0.000345051 4 6 0.000681611 -0.000070050 0.001649009 5 1 -0.000111130 -0.000046927 0.000345517 6 1 0.000406486 -0.000083684 0.000221298 7 6 -0.001094147 -0.000127734 0.001667228 8 1 -0.000229863 0.000238395 0.000742211 9 6 -0.001092581 0.000125519 0.001665764 10 1 -0.000229528 -0.000238610 0.000741822 11 6 0.000283205 0.002619868 -0.003404011 12 1 0.000097779 -0.000061512 -0.000859236 13 1 -0.000034601 0.000864499 -0.000360185 14 6 0.000284796 -0.002619668 -0.003403459 15 1 -0.000033873 -0.000864547 -0.000360189 16 1 0.000097855 0.000061639 -0.000859178 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404011 RMS 0.001086803 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 = 0.000000949 at pt 46 Maximum DWI gradient std dev = 0.031930766 at pt 35 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24684 NET REACTION COORDINATE UP TO THIS POINT = 4.47497 # 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 1.223135 -0.759968 -0.111961 2 1 0 1.414953 -1.128919 -1.154086 3 1 0 2.058786 -1.140851 0.530223 4 6 0 1.222515 0.760876 -0.112124 5 1 0 2.058020 1.142581 0.529758 6 1 0 1.413749 1.129766 -1.154379 7 6 0 -1.231069 -0.670725 -0.290236 8 1 0 -2.010327 -1.285007 -0.755870 9 6 0 -1.231587 0.669832 -0.290184 10 1 0 -2.011318 1.283554 -0.755761 11 6 0 -0.091152 1.354216 0.377431 12 1 0 -0.107986 2.457193 0.186724 13 1 0 -0.174593 1.202685 1.489184 14 6 0 -0.090158 -1.354299 0.377393 15 1 0 -0.173821 -1.202923 1.489152 16 1 0 -0.106158 -2.457274 0.186599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122026 0.000000 3 H 1.120617 1.803208 0.000000 4 C 1.520844 2.166574 2.174516 0.000000 5 H 2.174518 2.899755 2.283432 1.120616 0.000000 6 H 2.166578 2.258686 2.899940 1.122027 1.803210 7 C 2.462289 2.820924 3.423056 2.846275 3.844292 8 H 3.338497 3.451880 4.269952 3.879603 4.908918 9 C 2.846357 3.314514 3.844241 2.462237 3.423056 10 H 3.879710 4.209278 4.908893 3.338434 4.269888 11 C 2.537051 3.283269 3.297110 1.522313 2.164933 12 H 3.494456 4.120354 4.214120 2.176473 2.556846 13 H 2.892977 3.866511 3.376351 2.170552 2.430777 14 C 1.522313 2.159069 2.164920 2.537067 3.297317 15 H 2.170544 3.084864 2.430623 2.893155 3.376825 16 H 2.176467 2.423992 2.556957 3.494439 4.214308 6 7 8 9 10 6 H 0.000000 7 C 3.314147 0.000000 8 H 4.208828 1.096084 0.000000 9 C 2.820669 1.340557 2.155155 0.000000 10 H 3.451613 2.155158 2.568561 1.096083 0.000000 11 C 2.159061 2.417763 3.454433 1.488181 2.230730 12 H 2.424107 3.357481 4.302493 2.164389 2.426598 13 H 3.084894 2.791440 3.820837 2.137128 2.901702 14 C 3.283084 1.488180 2.230725 2.417772 3.454441 15 H 3.866532 2.137109 2.901658 2.791436 3.820812 16 H 4.120096 2.164384 2.426586 3.357485 4.302496 11 12 13 14 15 11 C 0.000000 12 H 1.119469 0.000000 13 H 1.125131 1.809594 0.000000 14 C 2.708516 3.816300 2.789512 0.000000 15 H 2.789574 3.885499 2.405608 1.125133 0.000000 16 H 3.816295 4.914468 3.885449 1.119470 1.809591 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438458 4.6810095 2.7170584 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8074830468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= -0.000005 0.000000 -0.000014 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941096653088E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.44D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.86D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.73D-08 Max=3.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.91D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000582695 -0.000008743 0.001232384 2 1 0.000337550 0.000057254 0.000215018 3 1 -0.000119696 0.000045741 0.000270206 4 6 0.000584068 0.000009821 0.001233809 5 1 -0.000119682 -0.000046018 0.000270572 6 1 0.000337996 -0.000056785 0.000215304 7 6 -0.000853405 -0.000067692 0.001507809 8 1 -0.000185694 0.000134357 0.000469499 9 6 -0.000852507 0.000066288 0.001506522 10 1 -0.000185516 -0.000134516 0.000469190 11 6 0.000180712 0.002030311 -0.002665821 12 1 0.000058122 -0.000128984 -0.000675626 13 1 -0.000002793 0.000712814 -0.000353963 14 6 0.000182195 -0.002030113 -0.002665353 15 1 -0.000002137 -0.000712821 -0.000353976 16 1 0.000058092 0.000129086 -0.000675575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665821 RMS 0.000860243 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 = 0.000000659 at pt 70 Maximum DWI gradient std dev = 0.031307907 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.72436 # 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 1.225807 -0.759711 -0.106232 2 1 0 1.434201 -1.126831 -1.146008 3 1 0 2.054189 -1.138958 0.546842 4 6 0 1.225193 0.760623 -0.106388 5 1 0 2.053429 1.140676 0.546401 6 1 0 1.433020 1.127705 -1.146292 7 6 0 -1.234842 -0.670501 -0.283106 8 1 0 -2.025810 -1.281388 -0.734056 9 6 0 -1.235355 0.669602 -0.283060 10 1 0 -2.026791 1.279919 -0.733961 11 6 0 -0.090189 1.363189 0.364780 12 1 0 -0.104885 2.461621 0.146958 13 1 0 -0.175362 1.239454 1.479935 14 6 0 -0.089188 -1.363271 0.364743 15 1 0 -0.174556 -1.239693 1.479903 16 1 0 -0.103050 -2.461697 0.146835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122204 0.000000 3 H 1.120960 1.802852 0.000000 4 C 1.520335 2.164944 2.173098 0.000000 5 H 2.173099 2.896426 2.279634 1.120958 0.000000 6 H 2.164949 2.254537 2.896604 1.122204 1.802854 7 C 2.468610 2.841941 3.424323 2.851511 3.844628 8 H 3.352510 3.487875 4.278713 3.890090 4.913874 9 C 2.851583 3.331424 3.844571 2.468561 3.424327 10 H 3.890183 4.235646 4.913840 3.352449 4.278657 11 C 2.541732 3.287316 3.300340 1.521615 2.162775 12 H 3.494542 4.113093 4.217307 2.174094 2.561790 13 H 2.911333 3.884015 3.390930 2.169620 2.418420 14 C 1.521616 2.158469 2.162763 2.541749 3.300540 15 H 2.169613 3.081598 2.418276 2.911509 3.391387 16 H 2.174088 2.411732 2.561899 3.494524 4.217482 6 7 8 9 10 6 H 0.000000 7 C 3.331084 0.000000 8 H 4.235231 1.096435 0.000000 9 C 2.841700 1.340103 2.152808 0.000000 10 H 3.487618 2.152810 2.561308 1.096435 0.000000 11 C 2.158461 2.421958 3.456568 1.487335 2.228137 12 H 2.411842 3.357371 4.298401 2.161992 2.422015 13 H 3.081631 2.806908 3.831521 2.134588 2.886305 14 C 3.287143 1.487334 2.228131 2.421967 3.456575 15 H 3.884042 2.134570 2.886260 2.806910 3.831503 16 H 4.112845 2.161987 2.422004 3.357374 4.298403 11 12 13 14 15 11 C 0.000000 12 H 1.119917 0.000000 13 H 1.125227 1.809830 0.000000 14 C 2.726461 3.831119 2.832888 0.000000 15 H 2.832952 3.934631 2.479147 1.125229 0.000000 16 H 3.831112 4.923318 3.934578 1.119918 1.809828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322951 4.6779156 2.6978471 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7001754817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000066 0.000000 -0.000116 Rot= 1.000000 0.000000 0.000154 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.993592948828E-02 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.53D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.40D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.64D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.37D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405486 -0.000032234 0.000940220 2 1 0.000249610 0.000047750 0.000190376 3 1 -0.000109744 0.000039508 0.000194866 4 6 0.000406352 0.000032873 0.000941366 5 1 -0.000109788 -0.000039756 0.000195133 6 1 0.000249940 -0.000047423 0.000190646 7 6 -0.000598978 -0.000069596 0.001200239 8 1 -0.000119363 0.000100000 0.000351416 9 6 -0.000598487 0.000068690 0.001199266 10 1 -0.000119262 -0.000100093 0.000351185 11 6 0.000124388 0.001565136 -0.002021063 12 1 0.000041432 -0.000176252 -0.000509937 13 1 0.000005464 0.000571231 -0.000346569 14 6 0.000125608 -0.001564950 -0.002020689 15 1 0.000006010 -0.000571205 -0.000346575 16 1 0.000041331 0.000176323 -0.000509881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021063 RMS 0.000659608 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 = 0.000000619 at pt 47 Maximum DWI gradient std dev = 0.041461186 at pt 48 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 4.97383 # 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 1.228220 -0.759479 -0.100507 2 1 0 1.452932 -1.124748 -1.137727 3 1 0 2.049307 -1.137090 0.563177 4 6 0 1.227611 0.760394 -0.100656 5 1 0 2.048550 1.138796 0.562759 6 1 0 1.451773 1.125647 -1.138001 7 6 0 -1.238338 -0.670278 -0.275871 8 1 0 -2.040261 -1.277860 -0.712644 9 6 0 -1.238848 0.669375 -0.275830 10 1 0 -2.041234 1.276376 -0.712562 11 6 0 -0.089258 1.372120 0.352155 12 1 0 -0.101914 2.465199 0.106751 13 1 0 -0.176048 1.277258 1.470087 14 6 0 -0.088250 -1.372200 0.352121 15 1 0 -0.175206 -1.277498 1.470055 16 1 0 -0.100073 -2.465270 0.106631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122382 0.000000 3 H 1.121272 1.802468 0.000000 4 C 1.519873 2.163341 2.171706 0.000000 5 H 2.171707 2.893103 2.275887 1.121271 0.000000 6 H 2.163346 2.250395 2.893274 1.122382 1.802470 7 C 2.474392 2.862215 3.424985 2.856296 3.844435 8 H 3.365472 3.522292 4.286270 3.899743 4.917851 9 C 2.856359 3.347749 3.844375 2.474347 3.424993 10 H 3.899826 4.260910 4.917810 3.365414 4.286222 11 C 2.546442 3.291268 3.303654 1.520984 2.160791 12 H 3.494390 4.105361 4.220494 2.171869 2.567447 13 H 2.930364 3.901782 3.406430 2.169018 2.406502 14 C 1.520985 2.157805 2.160781 2.546459 3.303844 15 H 2.169013 3.078099 2.406367 2.930534 3.406868 16 H 2.171864 2.399428 2.567554 3.494370 4.220655 6 7 8 9 10 6 H 0.000000 7 C 3.347434 0.000000 8 H 4.260526 1.096817 0.000000 9 C 2.861987 1.339653 2.150533 0.000000 10 H 3.522047 2.150535 2.554235 1.096817 0.000000 11 C 2.157798 2.426147 3.458699 1.486531 2.225533 12 H 2.399532 3.356944 4.294076 2.159624 2.417755 13 H 3.078134 2.823070 3.842946 2.132438 2.871041 14 C 3.291106 1.486529 2.225527 2.426155 3.458706 15 H 3.901810 2.132422 2.870995 2.823077 3.842935 16 H 4.105122 2.159619 2.417744 3.356946 4.294077 11 12 13 14 15 11 C 0.000000 12 H 1.120360 0.000000 13 H 1.125301 1.809802 0.000000 14 C 2.744320 3.845260 2.877010 0.000000 15 H 2.877075 3.983936 2.554756 1.125303 0.000000 16 H 3.845252 4.930470 3.983880 1.120361 1.809800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198241 4.6759114 2.6794333 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5958271293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000074 0.000000 -0.000179 Rot= 1.000000 0.000000 0.000160 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.103339671469E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.77D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255400 -0.000048828 0.000699921 2 1 0.000173272 0.000040162 0.000161773 3 1 -0.000094567 0.000031776 0.000132405 4 6 0.000255944 0.000049217 0.000700773 5 1 -0.000094636 -0.000031983 0.000132580 6 1 0.000173507 -0.000039947 0.000162012 7 6 -0.000391956 -0.000079771 0.000911088 8 1 -0.000060174 0.000081322 0.000266795 9 6 -0.000391706 0.000079182 0.000910431 10 1 -0.000060117 -0.000081362 0.000266635 11 6 0.000078087 0.001182656 -0.001470274 12 1 0.000028528 -0.000209949 -0.000363846 13 1 0.000010300 0.000441619 -0.000338256 14 6 0.000079012 -0.001182505 -0.001469997 15 1 0.000010725 -0.000441573 -0.000338247 16 1 0.000028381 0.000209984 -0.000363793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470274 RMS 0.000490200 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 = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.057105678 at pt 48 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.22330 # 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 1.230363 -0.759273 -0.094770 2 1 0 1.471058 -1.122615 -1.129283 3 1 0 2.044184 -1.135277 0.579182 4 6 0 1.229758 0.760191 -0.094911 5 1 0 2.043429 1.136970 0.578786 6 1 0 1.469920 1.123539 -1.129547 7 6 0 -1.241528 -0.670059 -0.268561 8 1 0 -2.053827 -1.274389 -0.691420 9 6 0 -1.242037 0.669152 -0.268525 10 1 0 -2.054792 1.272891 -0.691349 11 6 0 -0.088358 1.381018 0.339558 12 1 0 -0.099062 2.467919 0.066210 13 1 0 -0.176695 1.315934 1.459557 14 6 0 -0.087343 -1.381097 0.339526 15 1 0 -0.175817 -1.316172 1.459526 16 1 0 -0.097217 -2.467985 0.066094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122572 0.000000 3 H 1.121559 1.802078 0.000000 4 C 1.519464 2.161737 2.170366 0.000000 5 H 2.170367 2.889781 2.272247 1.121558 0.000000 6 H 2.161743 2.246155 2.889945 1.122573 1.802081 7 C 2.479599 2.881627 3.425055 2.860599 3.843735 8 H 3.377461 3.555218 4.292724 3.908615 4.920934 9 C 2.860656 3.363364 3.843672 2.479556 3.425066 10 H 3.908688 4.285074 4.920887 3.377406 4.292684 11 C 2.551179 3.295065 3.307098 1.520402 2.159006 12 H 3.494003 4.097123 4.223703 2.169806 2.573796 13 H 2.949954 3.919656 3.422835 2.168717 2.395149 14 C 1.520403 2.157040 2.158997 2.551196 3.307279 15 H 2.168712 3.074344 2.395023 2.950118 3.423253 16 H 2.169802 2.387138 2.573901 3.493981 4.223852 6 7 8 9 10 6 H 0.000000 7 C 3.363071 0.000000 8 H 4.284718 1.097203 0.000000 9 C 2.881412 1.339211 2.148301 0.000000 10 H 3.554985 2.148303 2.547281 1.097202 0.000000 11 C 2.157034 2.430335 3.460805 1.485763 2.222908 12 H 2.387236 3.356220 4.289520 2.157314 2.413891 13 H 3.074380 2.839794 3.854881 2.130622 2.855783 14 C 3.294912 1.485762 2.222903 2.430343 3.460811 15 H 3.919686 2.130606 2.855737 2.839805 3.854874 16 H 4.096892 2.157309 2.413881 3.356220 4.289520 11 12 13 14 15 11 C 0.000000 12 H 1.120798 0.000000 13 H 1.125362 1.809562 0.000000 14 C 2.762116 3.858726 2.921717 0.000000 15 H 2.921782 4.033183 2.632106 1.125363 0.000000 16 H 3.858716 4.935905 4.033126 1.120798 1.809559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064682 4.6750985 2.6618144 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4948635839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000072 0.000000 -0.000235 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.106237015716E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.49D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.35D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.72D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.48D-08 Max=3.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.73D-09 Max=3.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143620 -0.000061477 0.000496185 2 1 0.000111571 0.000033167 0.000135836 3 1 -0.000079959 0.000025203 0.000081814 4 6 0.000143938 0.000061717 0.000496747 5 1 -0.000080036 -0.000025365 0.000081910 6 1 0.000111725 -0.000033040 0.000136034 7 6 -0.000235310 -0.000089691 0.000659758 8 1 -0.000013541 0.000066799 0.000197427 9 6 -0.000235205 0.000089323 0.000659365 10 1 -0.000013511 -0.000066797 0.000197327 11 6 0.000040472 0.000855510 -0.001005722 12 1 0.000017923 -0.000235202 -0.000235661 13 1 0.000014570 0.000322629 -0.000329942 14 6 0.000041117 -0.000855406 -0.001005545 15 1 0.000014880 -0.000322574 -0.000329917 16 1 0.000017745 0.000235204 -0.000235617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005722 RMS 0.000349272 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 = 0.000000537 at pt 47 Maximum DWI gradient std dev = 0.081861524 at pt 48 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.47278 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232281 -0.759093 -0.089010 2 1 0 1.488713 -1.120461 -1.120647 3 1 0 2.038808 -1.133511 0.594960 4 6 0 1.231680 0.760012 -0.089146 5 1 0 2.038056 1.135192 0.594584 6 1 0 1.487593 1.121407 -1.120902 7 6 0 -1.244466 -0.669846 -0.261175 8 1 0 -2.066642 -1.270994 -0.670255 9 6 0 -1.244973 0.668935 -0.261144 10 1 0 -2.067601 1.269483 -0.670192 11 6 0 -0.087483 1.389817 0.326955 12 1 0 -0.096335 2.469707 0.025449 13 1 0 -0.177283 1.355187 1.448247 14 6 0 -0.086460 -1.389894 0.326925 15 1 0 -0.176370 -1.355423 1.448215 16 1 0 -0.094487 -2.469769 0.025337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122772 0.000000 3 H 1.121824 1.801689 0.000000 4 C 1.519105 2.160148 2.169075 0.000000 5 H 2.169076 2.886479 2.268703 1.121823 0.000000 6 H 2.160154 2.241867 2.886637 1.122773 1.801691 7 C 2.484327 2.900347 3.424594 2.864505 3.842582 8 H 3.388625 3.586929 4.298185 3.916836 4.923219 9 C 2.864556 3.378419 3.842518 2.484288 3.424608 10 H 3.916902 4.308377 4.923169 3.388574 4.298152 11 C 2.555899 3.298702 3.310608 1.519864 2.157400 12 H 3.493347 4.088425 4.226862 2.167905 2.580788 13 H 2.969884 3.937460 3.439880 2.168637 2.384296 14 C 1.519865 2.156207 2.157392 2.555916 3.310780 15 H 2.168633 3.070303 2.384178 2.970042 3.440280 16 H 2.167902 2.374960 2.580892 3.493324 4.226999 6 7 8 9 10 6 H 0.000000 7 C 3.378145 0.000000 8 H 4.308045 1.097587 0.000000 9 C 2.900143 1.338782 2.146122 0.000000 10 H 3.586708 2.146123 2.540478 1.097587 0.000000 11 C 2.156200 2.434485 3.462862 1.485029 2.220282 12 H 2.375051 3.355168 4.284736 2.155060 2.410466 13 H 3.070341 2.856880 3.867111 2.129065 2.840498 14 C 3.298557 1.485028 2.220276 2.434493 3.462868 15 H 3.937489 2.129051 2.840452 2.856894 3.867110 16 H 4.088200 2.155055 2.410457 3.355168 4.284734 11 12 13 14 15 11 C 0.000000 12 H 1.121226 0.000000 13 H 1.125415 1.809161 0.000000 14 C 2.779711 3.871370 2.966661 0.000000 15 H 2.966726 4.081946 2.710609 1.125417 0.000000 16 H 3.871359 4.939476 4.081888 1.121227 1.809158 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925749 4.6752141 2.6449524 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3974860897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000070 0.000000 -0.000280 Rot= 1.000000 0.000000 0.000163 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108212344713E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.48D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.68D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.39D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.67D-09 Max=3.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064383 -0.000070947 0.000322326 2 1 0.000061990 0.000026905 0.000113670 3 1 -0.000067055 0.000019979 0.000040283 4 6 0.000064529 0.000071091 0.000322618 5 1 -0.000067125 -0.000020097 0.000040312 6 1 0.000062077 -0.000026846 0.000113820 7 6 -0.000120079 -0.000098411 0.000442320 8 1 0.000022739 0.000054925 0.000139815 9 6 -0.000120064 0.000098211 0.000442122 10 1 0.000022756 -0.000054893 0.000139757 11 6 0.000010245 0.000574547 -0.000614980 12 1 0.000009246 -0.000252484 -0.000123820 13 1 0.000018228 0.000213986 -0.000319791 14 6 0.000010649 -0.000574496 -0.000614899 15 1 0.000018432 -0.000213937 -0.000319761 16 1 0.000009051 0.000252466 -0.000123792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614980 RMS 0.000234147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124410091 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.72226 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234039 -0.758934 -0.083220 2 1 0 1.506079 -1.118323 -1.111767 3 1 0 2.033155 -1.131783 0.610642 4 6 0 1.233440 0.759855 -0.083352 5 1 0 2.032405 1.133455 0.610279 6 1 0 1.504973 1.119288 -1.112018 7 6 0 -1.247223 -0.669639 -0.253709 8 1 0 -2.078847 -1.267705 -0.648996 9 6 0 -1.247728 0.668725 -0.253681 10 1 0 -2.079801 1.266183 -0.648940 11 6 0 -0.086625 1.398425 0.314304 12 1 0 -0.093738 2.470483 -0.015418 13 1 0 -0.177788 1.394685 1.436070 14 6 0 -0.085595 -1.398500 0.314276 15 1 0 -0.176841 -1.394920 1.436036 16 1 0 -0.091887 -2.470540 -0.015528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122976 0.000000 3 H 1.122073 1.801300 0.000000 4 C 1.518789 2.158592 2.167825 0.000000 5 H 2.167825 2.883221 2.265238 1.122072 0.000000 6 H 2.158599 2.237611 2.883375 1.122976 1.801303 7 C 2.488715 2.918605 3.423676 2.868129 3.841039 8 H 3.399141 3.617757 4.302757 3.924564 4.924808 9 C 2.868176 3.393126 3.840973 2.488677 3.423693 10 H 3.924624 4.331122 4.924753 3.399092 4.302731 11 C 2.560542 3.302182 3.314096 1.519367 2.155945 12 H 3.492381 4.079329 4.229887 2.166164 2.588363 13 H 2.989912 3.955008 3.457259 2.168690 2.373842 14 C 1.519369 2.155348 2.155938 2.560558 3.314263 15 H 2.168686 3.065947 2.373731 2.990065 3.457647 16 H 2.166162 2.362991 2.588467 3.492355 4.230015 6 7 8 9 10 6 H 0.000000 7 C 3.392865 0.000000 8 H 4.330807 1.097968 0.000000 9 C 2.918410 1.338363 2.144013 0.000000 10 H 3.617544 2.144015 2.533888 1.097967 0.000000 11 C 2.155342 2.438547 3.464844 1.484328 2.217674 12 H 2.363077 3.353756 4.279735 2.152858 2.407517 13 H 3.065988 2.874104 3.879413 2.127686 2.825143 14 C 3.302042 1.484327 2.217669 2.438555 3.464849 15 H 3.955037 2.127673 2.825097 2.874122 3.879414 16 H 4.079107 2.152853 2.407509 3.353754 4.279732 11 12 13 14 15 11 C 0.000000 12 H 1.121640 0.000000 13 H 1.125470 1.808653 0.000000 14 C 2.796925 3.883014 3.011445 0.000000 15 H 3.011511 4.129766 2.789605 1.125471 0.000000 16 H 3.883002 4.941023 4.129707 1.121641 1.808650 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785772 4.6758927 2.6288052 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3038440356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000070 0.000000 -0.000310 Rot= 1.000000 0.000000 0.000164 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109401204141E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.47D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.30D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.63D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.31D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.62D-09 Max=3.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007787 -0.000078094 0.000172598 2 1 0.000021275 0.000021565 0.000094866 3 1 -0.000055821 0.000015905 0.000005204 4 6 0.000007797 0.000078155 0.000172640 5 1 -0.000055859 -0.000015977 0.000005191 6 1 0.000021309 -0.000021555 0.000094942 7 6 -0.000034053 -0.000106088 0.000252952 8 1 0.000051784 0.000045522 0.000091201 9 6 -0.000034105 0.000106014 0.000252898 10 1 0.000051796 -0.000045467 0.000091173 11 6 -0.000014347 0.000337408 -0.000283660 12 1 0.000002203 -0.000262298 -0.000026602 13 1 0.000021129 0.000116402 -0.000306580 14 6 -0.000014135 -0.000337420 -0.000283660 15 1 0.000021243 -0.000116364 -0.000306577 16 1 0.000001998 0.000262292 -0.000026586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337420 RMS 0.000145880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000488 at pt 63 Maximum DWI gradient std dev = 0.209943198 at pt 94 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 5.97176 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235684 -0.758793 -0.077388 2 1 0 1.523310 -1.116238 -1.102589 3 1 0 2.027191 -1.130082 0.626341 4 6 0 1.235086 0.759715 -0.077527 5 1 0 2.026453 1.131757 0.625959 6 1 0 1.522191 1.117209 -1.102856 7 6 0 -1.249856 -0.669436 -0.246159 8 1 0 -2.090544 -1.264546 -0.627527 9 6 0 -1.250361 0.668520 -0.246130 10 1 0 -2.091495 1.263016 -0.627470 11 6 0 -0.085780 1.406771 0.301572 12 1 0 -0.091273 2.470191 -0.056310 13 1 0 -0.178188 1.434156 1.422969 14 6 0 -0.084743 -1.406847 0.301539 15 1 0 -0.177216 -1.434402 1.422929 16 1 0 -0.089421 -2.470242 -0.056431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123179 0.000000 3 H 1.122307 1.800912 0.000000 4 C 1.518508 2.157087 2.166609 0.000000 5 H 2.166609 2.880020 2.261839 1.122306 0.000000 6 H 2.157094 2.233448 2.880185 1.123179 1.800915 7 C 2.492866 2.936589 3.422351 2.871558 3.839152 8 H 3.409139 3.647961 4.306507 3.931913 4.925765 9 C 2.871605 3.407658 3.839078 2.492827 3.422373 10 H 3.931974 4.353551 4.925701 3.409089 4.306484 11 C 2.565062 3.305512 3.317490 1.518908 2.154620 12 H 3.491074 4.069896 4.232714 2.164580 2.596471 13 H 3.009839 3.972159 3.474713 2.168802 2.363708 14 C 1.518910 2.154498 2.154614 2.565079 3.317666 15 H 2.168798 3.061251 2.363593 3.010002 3.475125 16 H 2.164579 2.351313 2.596585 3.491044 4.232845 6 7 8 9 10 6 H 0.000000 7 C 3.407386 0.000000 8 H 4.353223 1.098341 0.000000 9 C 2.936383 1.337956 2.141989 0.000000 10 H 3.647736 2.141991 2.527562 1.098340 0.000000 11 C 2.154491 2.442482 3.466733 1.483658 2.215102 12 H 2.351401 3.351957 4.274533 2.150705 2.405074 13 H 3.061297 2.891290 3.891610 2.126416 2.809685 14 C 3.305363 1.483657 2.215096 2.442490 3.466739 15 H 3.972190 2.126402 2.809634 2.891312 3.891615 16 H 4.069657 2.150700 2.405067 3.351954 4.274529 11 12 13 14 15 11 C 0.000000 12 H 1.122039 0.000000 13 H 1.125532 1.808090 0.000000 14 C 2.813618 3.893523 3.055754 0.000000 15 H 3.055825 4.176288 2.868558 1.125534 0.000000 16 H 3.893508 4.940433 4.176222 1.122040 1.808087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768475 4.6648098 2.6133425 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2140497176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA1_IRC_1.chk" B after Tr= 0.000071 0.000000 -0.000329 Rot= 1.000000 0.000000 0.000167 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109916461506E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.28D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.59D-07 Max=3.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.23D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.56D-09 Max=2.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033919 -0.000083635 0.000042358 2 1 -0.000013070 0.000017174 0.000078690 3 1 -0.000045910 0.000012741 -0.000025224 4 6 -0.000034028 0.000083483 0.000042154 5 1 -0.000045786 -0.000012727 -0.000025178 6 1 -0.000013040 -0.000017158 0.000078532 7 6 0.000032337 -0.000112865 0.000086636 8 1 0.000075524 0.000038211 0.000049226 9 6 0.000032228 0.000112876 0.000086645 10 1 0.000075548 -0.000038152 0.000049229 11 6 -0.000034746 0.000141285 0.000000970 12 1 -0.000003471 -0.000265859 0.000057980 13 1 0.000023278 0.000030180 -0.000290395 14 6 -0.000034610 -0.000141413 0.000000929 15 1 0.000023331 -0.000030157 -0.000290581 16 1 -0.000003667 0.000266017 0.000058029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290581 RMS 0.000098205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000431 at pt 152 Maximum DWI gradient std dev = 0.446662571 at pt 357 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24953 NET REACTION COORDINATE UP TO THIS POINT = 6.22129 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000846 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.12265 -6.22129 2 -0.12260 -5.97176 3 -0.12248 -5.72226 4 -0.12228 -5.47278 5 -0.12199 -5.22330 6 -0.12159 -4.97383 7 -0.12107 -4.72436 8 -0.12039 -4.47497 9 -0.11953 -4.22813 10 -0.11804 -3.98949 11 -0.11475 -3.74141 12 -0.10940 -3.49214 13 -0.10231 -3.24272 14 -0.09391 -2.99327 15 -0.08460 -2.74382 16 -0.07474 -2.49436 17 -0.06461 -2.24491 18 -0.05447 -1.99546 19 -0.04451 -1.74602 20 -0.03491 -1.49659 21 -0.02586 -1.24717 22 -0.01756 -0.99776 23 -0.01036 -0.74834 24 -0.00471 -0.49891 25 -0.00116 -0.24950 26 0.00000 0.00000 27 -0.00096 0.24943 28 -0.00329 0.49877 29 -0.00627 0.74812 30 -0.00942 0.99746 31 -0.01247 1.24682 32 -0.01527 1.49620 33 -0.01777 1.74561 34 -0.01997 1.99504 35 -0.02186 2.24449 36 -0.02348 2.49394 37 -0.02485 2.74339 38 -0.02600 2.99283 39 -0.02696 3.24224 40 -0.02777 3.49163 41 -0.02846 3.74099 42 -0.02904 3.99034 43 -0.02954 4.23970 44 -0.02999 4.48906 45 -0.03038 4.73844 46 -0.03075 4.98785 47 -0.03108 5.23726 48 -0.03139 5.48669 49 -0.03168 5.73613 50 -0.03195 5.98557 51 -0.03221 6.23502 52 -0.03245 6.48447 53 -0.03269 6.73392 54 -0.03291 6.98337 55 -0.03312 7.23282 56 -0.03333 7.48226 57 -0.03353 7.73170 58 -0.03372 7.98114 59 -0.03391 8.23057 60 -0.03409 8.48001 61 -0.03427 8.72944 62 -0.03444 8.97888 63 -0.03461 9.22833 64 -0.03478 9.47778 65 -0.03494 9.72723 66 -0.03510 9.97665 67 -0.03525 10.22606 68 -0.03539 10.47546 69 -0.03552 10.72486 70 -0.03565 10.97428 71 -0.03577 11.22370 72 -0.03589 11.47314 73 -0.03600 11.72258 74 -0.03610 11.97202 75 -0.03620 12.22146 76 -0.03630 12.47089 77 -0.03639 12.72032 78 -0.03648 12.96975 79 -0.03656 13.21917 80 -0.03663 13.46858 81 -0.03671 13.71799 82 -0.03678 13.96739 83 -0.03684 14.21678 84 -0.03690 14.46615 85 -0.03695 14.71550 86 -0.03699 14.96479 87 -0.03703 15.21398 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 87 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235684 -0.758793 -0.077388 2 1 0 1.523310 -1.116238 -1.102589 3 1 0 2.027191 -1.130082 0.626341 4 6 0 1.235086 0.759715 -0.077527 5 1 0 2.026453 1.131757 0.625959 6 1 0 1.522191 1.117209 -1.102856 7 6 0 -1.249856 -0.669436 -0.246159 8 1 0 -2.090544 -1.264546 -0.627527 9 6 0 -1.250361 0.668520 -0.246130 10 1 0 -2.091495 1.263016 -0.627470 11 6 0 -0.085780 1.406771 0.301572 12 1 0 -0.091273 2.470191 -0.056310 13 1 0 -0.178188 1.434156 1.422969 14 6 0 -0.084743 -1.406847 0.301539 15 1 0 -0.177216 -1.434402 1.422929 16 1 0 -0.089421 -2.470242 -0.056431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123179 0.000000 3 H 1.122307 1.800912 0.000000 4 C 1.518508 2.157087 2.166609 0.000000 5 H 2.166609 2.880020 2.261839 1.122306 0.000000 6 H 2.157094 2.233448 2.880185 1.123179 1.800915 7 C 2.492866 2.936589 3.422351 2.871558 3.839152 8 H 3.409139 3.647961 4.306507 3.931913 4.925765 9 C 2.871605 3.407658 3.839078 2.492827 3.422373 10 H 3.931974 4.353551 4.925701 3.409089 4.306484 11 C 2.565062 3.305512 3.317490 1.518908 2.154620 12 H 3.491074 4.069896 4.232714 2.164580 2.596471 13 H 3.009839 3.972159 3.474713 2.168802 2.363708 14 C 1.518910 2.154498 2.154614 2.565079 3.317666 15 H 2.168798 3.061251 2.363593 3.010002 3.475125 16 H 2.164579 2.351313 2.596585 3.491044 4.232845 6 7 8 9 10 6 H 0.000000 7 C 3.407386 0.000000 8 H 4.353223 1.098341 0.000000 9 C 2.936383 1.337956 2.141989 0.000000 10 H 3.647736 2.141991 2.527562 1.098340 0.000000 11 C 2.154491 2.442482 3.466733 1.483658 2.215102 12 H 2.351401 3.351957 4.274533 2.150705 2.405074 13 H 3.061297 2.891290 3.891610 2.126416 2.809685 14 C 3.305363 1.483657 2.215096 2.442490 3.466739 15 H 3.972190 2.126402 2.809634 2.891312 3.891615 16 H 4.069657 2.150700 2.405067 3.351954 4.274529 11 12 13 14 15 11 C 0.000000 12 H 1.122039 0.000000 13 H 1.125532 1.808090 0.000000 14 C 2.813618 3.893523 3.055754 0.000000 15 H 3.055825 4.176288 2.868558 1.125534 0.000000 16 H 3.893508 4.940433 4.176222 1.122040 1.808087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768475 4.6648098 2.6133425 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15350 -0.88313 -0.83610 Alpha occ. eigenvalues -- -0.64910 -0.62438 -0.60059 -0.53205 -0.50181 Alpha occ. eigenvalues -- -0.50071 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149957 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.922200 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.924556 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149958 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.924554 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922198 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.167291 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875938 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.167292 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.875937 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.129435 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917461 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.913163 0.000000 0.000000 0.000000 14 C 0.000000 4.129435 0.000000 0.000000 15 H 0.000000 0.000000 0.913164 0.000000 16 H 0.000000 0.000000 0.000000 0.917461 Mulliken charges: 1 1 C -0.149957 2 H 0.077800 3 H 0.075444 4 C -0.149958 5 H 0.075446 6 H 0.077802 7 C -0.167291 8 H 0.124062 9 C -0.167292 10 H 0.124063 11 C -0.129435 12 H 0.082539 13 H 0.086837 14 C -0.129435 15 H 0.086836 16 H 0.082539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003287 4 C 0.003290 7 C -0.043229 9 C -0.043229 11 C 0.039941 14 C 0.039940 APT charges: 1 1 C -0.149957 2 H 0.077800 3 H 0.075444 4 C -0.149958 5 H 0.075446 6 H 0.077802 7 C -0.167291 8 H 0.124062 9 C -0.167292 10 H 0.124063 11 C -0.129435 12 H 0.082539 13 H 0.086837 14 C -0.129435 15 H 0.086836 16 H 0.082539 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003287 4 C 0.003290 7 C -0.043229 9 C -0.043229 11 C 0.039941 14 C 0.039940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2041 Y= 0.0001 Z= 0.1330 Tot= 0.2436 N-N= 1.452140497176D+02 E-N=-2.460018121897D+02 KE=-2.164044850541D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 26.955 -0.006 43.767 2.905 0.001 24.595 This type of calculation cannot be archived. CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 4 minutes 5.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 21:04:28 2015.