Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14248. 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 01-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Chele tropic\CHELO Xylylene IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6561 0.73019 -0.64508 C 0.65596 -0.7297 -0.64548 C 1.80148 -1.41361 -0.0591 C 2.8527 -0.72426 0.44638 C 2.85285 0.72373 0.44674 C 1.80178 1.41356 -0.05837 C -0.48483 1.41379 -0.99076 C -0.48512 -1.41288 -0.99156 H 1.78362 -2.50336 -0.05952 H 3.71936 -1.23229 0.86814 H 3.71964 1.23136 0.86875 H 1.78416 2.50331 -0.05825 H -0.60099 2.46619 -0.75836 H -0.60149 -2.46539 -0.75974 S -1.81085 -0.00006 0.37071 O -1.42209 -0.0008 1.74051 O -3.12555 0.00016 -0.18079 H -1.17759 -1.09142 -1.76377 H -1.17749 1.09285 -1.76301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656097 0.730193 -0.645082 2 6 0 0.655960 -0.729702 -0.645480 3 6 0 1.801478 -1.413609 -0.059096 4 6 0 2.852696 -0.724264 0.446377 5 6 0 2.852853 0.723730 0.446742 6 6 0 1.801779 1.413557 -0.058370 7 6 0 -0.484832 1.413788 -0.990762 8 6 0 -0.485119 -1.412880 -0.991563 9 1 0 1.783622 -2.503355 -0.059522 10 1 0 3.719363 -1.232291 0.868137 11 1 0 3.719635 1.231355 0.868747 12 1 0 1.784162 2.503307 -0.058253 13 1 0 -0.600987 2.466188 -0.758356 14 1 0 -0.601485 -2.465388 -0.759742 15 16 0 -1.810848 -0.000062 0.370711 16 8 0 -1.422092 -0.000804 1.740513 17 8 0 -3.125550 0.000163 -0.180787 18 1 0 -1.177588 -1.091415 -1.763770 19 1 0 -1.177488 1.092847 -1.763007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459895 0.000000 3 C 2.500233 1.457322 0.000000 4 C 2.851627 2.453127 1.354902 0.000000 5 C 2.453132 2.851623 2.435052 1.447994 0.000000 6 C 1.457328 2.500232 2.827166 2.435051 1.354901 7 C 1.374233 2.452585 3.753583 4.216127 3.699019 8 C 2.452587 1.374251 2.469417 3.699037 4.216145 9 H 3.474194 2.181929 1.089892 2.136356 3.437097 10 H 3.940149 3.453704 2.137971 1.089534 2.180466 11 H 3.453709 3.940144 3.396477 2.180464 1.089533 12 H 2.181933 3.474194 3.916954 3.437096 2.136355 13 H 2.146339 3.436040 4.616668 4.853688 4.051843 14 H 3.436044 2.146353 2.715028 4.051864 4.853713 15 S 2.766031 2.765892 3.902787 4.720046 4.720144 16 O 3.247197 3.246930 3.952975 4.524599 4.524815 17 O 3.879351 3.879235 5.127296 6.054548 6.054638 18 H 2.816402 2.177913 3.447399 4.611154 4.942223 19 H 2.177914 2.816395 4.249691 4.942232 4.611170 6 7 8 9 10 6 C 0.000000 7 C 2.469402 0.000000 8 C 3.753598 2.826668 0.000000 9 H 3.916954 4.621374 2.684217 0.000000 10 H 3.396477 5.304007 4.600953 2.494644 0.000000 11 H 2.137970 4.600935 5.304026 4.307887 2.463646 12 H 1.089892 2.684205 4.621388 5.006662 4.307887 13 H 2.715013 1.083997 3.887799 5.556176 5.915205 14 H 4.616689 3.887799 1.084000 2.486058 4.779147 15 S 3.903012 2.368734 2.368418 4.401340 5.687623 16 O 3.953447 3.215492 3.214983 4.447414 5.358373 17 O 5.127498 3.102867 3.102567 5.512012 7.033635 18 H 4.249694 2.711733 1.085890 3.696864 5.561197 19 H 3.447416 1.085881 2.711673 4.960111 6.025640 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 4.779127 2.486053 0.000000 14 H 5.915231 5.556197 4.931576 0.000000 15 S 5.687765 4.401700 2.970008 2.969565 0.000000 16 O 5.358689 4.448168 3.606190 3.605391 1.423899 17 O 7.033769 5.512351 3.576071 3.575617 1.425690 18 H 6.025629 4.960119 3.741639 1.796599 2.479532 19 H 5.561216 3.696884 1.796592 3.741571 2.479586 16 17 18 19 16 O 0.000000 17 O 2.567716 0.000000 18 H 3.678208 2.737140 0.000000 19 H 3.678390 2.737211 2.184262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0048422 0.7010943 0.6546413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7057002735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400165567470E-02 A.U. after 22 cycles NFock= 21 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.62D-05 Max=8.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=8.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=3.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17908 -1.10951 -1.09181 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85895 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52191 -0.51224 Alpha occ. eigenvalues -- -0.48193 -0.46679 -0.44361 -0.43512 -0.43164 Alpha occ. eigenvalues -- -0.41520 -0.39893 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01557 0.01626 0.02777 0.04669 Alpha virt. eigenvalues -- 0.08205 0.10207 0.13075 0.13406 0.14854 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19663 Alpha virt. eigenvalues -- 0.19751 0.20193 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28960 0.29302 Alpha virt. eigenvalues -- 0.30128 0.30220 0.33749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948772 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948726 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172198 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125491 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125509 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172184 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412444 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844511 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.834132 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834123 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.660374 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643707 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672685 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824286 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824296 Mulliken charges: 1 1 C 0.051228 2 C 0.051274 3 C -0.172198 4 C -0.125491 5 C -0.125509 6 C -0.172184 7 C -0.412444 8 C -0.412513 9 H 0.155492 10 H 0.150229 11 H 0.150230 12 H 0.155489 13 H 0.165868 14 H 0.165877 15 S 1.339626 16 O -0.643707 17 O -0.672685 18 H 0.175714 19 H 0.175704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051228 2 C 0.051274 3 C -0.016705 4 C 0.024738 5 C 0.024721 6 C -0.016695 7 C -0.070872 8 C -0.070922 15 S 1.339626 16 O -0.643707 17 O -0.672685 APT charges: 1 1 C 0.051228 2 C 0.051274 3 C -0.172198 4 C -0.125491 5 C -0.125509 6 C -0.172184 7 C -0.412444 8 C -0.412513 9 H 0.155492 10 H 0.150229 11 H 0.150230 12 H 0.155489 13 H 0.165868 14 H 0.165877 15 S 1.339626 16 O -0.643707 17 O -0.672685 18 H 0.175714 19 H 0.175704 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051228 2 C 0.051274 3 C -0.016705 4 C 0.024738 5 C 0.024721 6 C -0.016695 7 C -0.070872 8 C -0.070922 15 S 1.339626 16 O -0.643707 17 O -0.672685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2240 Y= 0.0014 Z= -1.9520 Tot= 3.7689 N-N= 3.377057002735D+02 E-N=-6.035106307517D+02 KE=-3.434110734187D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.998 -0.011 83.303 27.334 -0.003 56.612 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065709 0.000053424 -0.000027471 2 6 -0.000069787 -0.000056724 -0.000030030 3 6 0.000025525 -0.000002214 0.000020868 4 6 -0.000013034 -0.000028329 -0.000004781 5 6 -0.000013580 0.000028355 -0.000005275 6 6 0.000025963 0.000002040 0.000021626 7 6 0.000107473 0.000003608 -0.000037698 8 6 0.000113201 -0.000002784 -0.000039009 9 1 0.000000388 -0.000000670 -0.000000597 10 1 0.000000679 -0.000000305 -0.000000473 11 1 0.000001030 0.000000543 -0.000000306 12 1 0.000000257 0.000000416 -0.000000505 13 1 -0.000004374 -0.000002801 0.000004432 14 1 -0.000003313 0.000002413 0.000003723 15 16 -0.000077265 -0.000000100 0.000053725 16 8 0.000006529 0.000002387 0.000008057 17 8 -0.000010606 0.000001064 0.000001128 18 1 -0.000011261 0.000003847 0.000016392 19 1 -0.000012115 -0.000004170 0.000016195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113201 RMS 0.000032035 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 0.2443 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701775 0.727408 -0.663314 2 6 0 0.701639 -0.726905 -0.663710 3 6 0 1.843818 -1.412925 -0.080578 4 6 0 2.896639 -0.723076 0.425955 5 6 0 2.896795 0.722556 0.426320 6 6 0 1.844118 1.412888 -0.079851 7 6 0 -0.453587 1.405112 -0.998261 8 6 0 -0.453876 -1.404194 -0.999054 9 1 0 1.826238 -2.502539 -0.080861 10 1 0 3.762464 -1.232689 0.847455 11 1 0 3.762736 1.231768 0.848065 12 1 0 1.826776 2.502506 -0.079591 13 1 0 -0.571676 2.455856 -0.758534 14 1 0 -0.572167 -2.455054 -0.759919 15 16 0 -1.759056 -0.000054 0.341680 16 8 0 -1.379592 -0.000793 1.716310 17 8 0 -3.080006 0.000171 -0.199208 18 1 0 -1.125825 -1.094347 -1.794834 19 1 0 -1.125727 1.095792 -1.794073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454313 0.000000 3 C 2.494968 1.454386 0.000000 4 C 2.847426 2.450593 1.356797 0.000000 5 C 2.450599 2.847422 2.434334 1.445632 0.000000 6 C 1.454393 2.494967 2.825813 2.434333 1.356796 7 C 1.380701 2.447849 3.749872 4.216822 3.704102 8 C 2.447852 1.380721 2.474484 3.704122 4.216841 9 H 3.469326 2.181126 1.089756 2.137548 3.435777 10 H 3.936016 3.450809 2.138909 1.089505 2.179386 11 H 3.450815 3.936010 3.396914 2.179384 1.089505 12 H 2.181131 3.469326 3.915468 3.435776 2.137547 13 H 2.149017 3.429328 4.611041 4.851579 4.054441 14 H 3.429333 2.149032 2.717447 4.054461 4.851604 15 S 2.755886 2.755748 3.892969 4.712256 4.712354 16 O 3.244222 3.243958 3.951367 4.524695 4.524909 17 O 3.878935 3.878820 5.123959 6.052619 6.052708 18 H 2.817668 2.180386 3.443683 4.609768 4.941269 19 H 2.180387 2.817661 4.248285 4.941278 4.609787 6 7 8 9 10 6 C 0.000000 7 C 2.474467 0.000000 8 C 3.749888 2.809306 0.000000 9 H 3.915468 4.616163 2.692277 0.000000 10 H 3.396914 5.304691 4.606140 2.494646 0.000000 11 H 2.138908 4.606121 5.304711 4.307897 2.464458 12 H 1.089756 2.692264 4.616177 5.005045 4.307898 13 H 2.717435 1.084195 3.869330 5.549316 5.913487 14 H 4.611063 3.869334 1.084197 2.493135 4.781930 15 S 3.893194 2.339697 2.339375 4.392642 5.679999 16 O 3.951835 3.194205 3.193696 4.445886 5.358472 17 O 5.124160 3.083896 3.083595 5.508974 7.030992 18 H 4.248289 2.708085 1.086641 3.692613 5.558436 19 H 3.443703 1.086631 2.708020 4.959555 6.024443 11 12 13 14 15 11 H 0.000000 12 H 2.494646 0.000000 13 H 4.781911 2.493133 0.000000 14 H 5.913514 5.549340 4.910910 0.000000 15 S 5.680141 4.393003 2.941401 2.940961 0.000000 16 O 5.358787 4.446635 3.579484 3.578693 1.426044 17 O 7.031126 5.509310 3.554568 3.554122 1.427399 18 H 6.024430 4.959563 3.739644 1.796973 2.482570 19 H 5.558458 3.692637 1.796966 3.739574 2.482626 16 17 18 19 16 O 0.000000 17 O 2.561370 0.000000 18 H 3.686244 2.750057 0.000000 19 H 3.686426 2.750125 2.190139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202961 0.7029490 0.6560932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9966999509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.082140 0.000014 -0.037871 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.371238749801E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.43D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.62D-08 Max=8.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.61D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.57D-09 Max=4.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000976293 -0.000914627 0.000606912 2 6 0.000972494 0.000910650 0.000604909 3 6 -0.000494285 0.000136280 -0.000468968 4 6 0.000216809 0.000495530 -0.000007565 5 6 0.000216092 -0.000495563 -0.000008299 6 6 -0.000494033 -0.000136139 -0.000468058 7 6 -0.003426429 -0.001987992 0.002721421 8 6 -0.003420894 0.001987824 0.002721769 9 1 -0.000017683 0.000015856 -0.000016080 10 1 -0.000014156 -0.000004882 -0.000005008 11 1 -0.000013803 0.000005129 -0.000004839 12 1 -0.000017841 -0.000016104 -0.000015973 13 1 -0.000224778 -0.000204790 0.000297601 14 1 -0.000223567 0.000204123 0.000296894 15 16 0.004922243 0.000000259 -0.005314239 16 8 -0.000306492 0.000003628 -0.001225820 17 8 0.000650708 0.000001215 0.000506333 18 1 0.000350083 -0.000207145 -0.000110381 19 1 0.000349238 0.000206748 -0.000110608 ------------------------------------------------------------------- Cartesian Forces: Max 0.005314239 RMS 0.001373130 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 = 0.000004738 at pt 43 Maximum DWI gradient std dev = 0.055817121 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 0.24419 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704709 0.724122 -0.661090 2 6 0 0.704576 -0.723625 -0.661490 3 6 0 1.842370 -1.412181 -0.082265 4 6 0 2.897244 -0.721482 0.425780 5 6 0 2.897400 0.720963 0.426144 6 6 0 1.842667 1.412144 -0.081535 7 6 0 -0.466652 1.396273 -0.986016 8 6 0 -0.466926 -1.395371 -0.986816 9 1 0 1.825272 -2.501633 -0.081823 10 1 0 3.761819 -1.233132 0.847265 11 1 0 3.762092 1.232213 0.847873 12 1 0 1.825804 2.501598 -0.080548 13 1 0 -0.583696 2.446216 -0.741621 14 1 0 -0.584148 -2.445442 -0.743038 15 16 0 -1.751120 -0.000054 0.333125 16 8 0 -1.380603 -0.000779 1.712511 17 8 0 -3.078027 0.000175 -0.197584 18 1 0 -1.115193 -1.099735 -1.807657 19 1 0 -1.115104 1.101174 -1.806893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447746 0.000000 3 C 2.488594 1.450582 0.000000 4 C 2.842229 2.447438 1.359387 0.000000 5 C 2.447444 2.842227 2.433490 1.442445 0.000000 6 C 1.450589 2.488596 2.824326 2.433488 1.359386 7 C 1.389046 2.443575 3.746434 4.218275 3.710401 8 C 2.443578 1.389063 2.480190 3.710416 4.218295 9 H 3.463626 2.180204 1.089585 2.139093 3.434037 10 H 3.930890 3.447126 2.140179 1.089461 2.177855 11 H 3.447132 3.930888 3.397545 2.177854 1.089461 12 H 2.180208 3.463626 3.913815 3.434036 2.139092 13 H 2.152227 3.422565 4.605190 4.849132 4.056870 14 H 3.422572 2.152235 2.718867 4.056878 4.849153 15 S 2.746632 2.746499 3.883275 4.704926 4.705024 16 O 3.241603 3.241351 3.949789 4.524938 4.525148 17 O 3.879179 3.879070 5.120387 6.050887 6.050975 18 H 2.820126 2.183281 3.438282 4.607707 4.940213 19 H 2.183289 2.820118 4.247110 4.940226 4.607732 6 7 8 9 10 6 C 0.000000 7 C 2.480180 0.000000 8 C 3.746451 2.791645 0.000000 9 H 3.913815 4.611307 2.701296 0.000000 10 H 3.397543 5.306096 4.612207 2.494496 0.000000 11 H 2.140179 4.612194 5.306116 4.307807 2.465345 12 H 1.089585 2.701289 4.611323 5.003231 4.307807 13 H 2.718870 1.084347 3.851175 5.542533 5.911485 14 H 4.605213 3.851184 1.084351 2.499134 4.783951 15 S 3.883497 2.310783 2.310478 4.384137 5.672505 16 O 3.950243 3.173186 3.172705 4.444271 5.358344 17 O 5.120582 3.064310 3.064031 5.505887 7.028247 18 H 4.247113 2.706614 1.086937 3.686483 5.554426 19 H 3.438309 1.086928 2.706547 4.960029 6.023114 11 12 13 14 15 11 H 0.000000 12 H 2.494497 0.000000 13 H 4.783949 2.499154 0.000000 14 H 5.911510 5.542560 4.891658 0.000000 15 S 5.672649 4.384492 2.915852 2.915454 0.000000 16 O 5.358655 4.444997 3.556067 3.555339 1.428282 17 O 7.028380 5.506212 3.535645 3.535250 1.429103 18 H 6.023099 4.960037 3.740681 1.796204 2.489306 19 H 5.554457 3.686515 1.796201 3.740613 2.489356 16 17 18 19 16 O 0.000000 17 O 2.555330 0.000000 18 H 3.697259 2.766741 0.000000 19 H 3.697430 2.766792 2.200909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0355992 0.7046614 0.6575016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2722205718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000062 0.000000 0.000057 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.266629266969E-02 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.44D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.46D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002079397 -0.001952396 0.001425703 2 6 0.002080356 0.001950303 0.001425893 3 6 -0.001040910 0.000379627 -0.001103765 4 6 0.000477998 0.001112914 -0.000036169 5 6 0.000477391 -0.001113021 -0.000036761 6 6 -0.001041978 -0.000379261 -0.001102984 7 6 -0.007890804 -0.004897350 0.006623201 8 6 -0.007888650 0.004892701 0.006624666 9 1 -0.000045150 0.000042014 -0.000038765 10 1 -0.000035332 -0.000017252 -0.000004154 11 1 -0.000035331 0.000017283 -0.000004189 12 1 -0.000045302 -0.000042021 -0.000038665 13 1 -0.000530427 -0.000448769 0.000718865 14 1 -0.000529794 0.000447964 0.000718512 15 16 0.011756202 0.000001063 -0.012614258 16 8 -0.000734096 0.000004989 -0.002840911 17 8 0.001540930 0.000001234 0.001166644 18 1 0.000702722 -0.000387553 -0.000441484 19 1 0.000702776 0.000387532 -0.000441380 ------------------------------------------------------------------- Cartesian Forces: Max 0.012614258 RMS 0.003249006 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 = 0.000005479 at pt 69 Maximum DWI gradient std dev = 0.026252098 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 0.48835 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708104 0.720760 -0.658605 2 6 0 0.707973 -0.720267 -0.659005 3 6 0 1.840732 -1.411450 -0.084163 4 6 0 2.898002 -0.719611 0.425673 5 6 0 2.898157 0.719091 0.426036 6 6 0 1.841027 1.411413 -0.083432 7 6 0 -0.480179 1.387511 -0.974042 8 6 0 -0.480450 -1.386616 -0.974839 9 1 0 1.824328 -2.500724 -0.082608 10 1 0 3.761067 -1.233596 0.847267 11 1 0 3.761340 1.232677 0.847875 12 1 0 1.824857 2.500689 -0.081331 13 1 0 -0.594606 2.437171 -0.726481 14 1 0 -0.595047 -2.436411 -0.727905 15 16 0 -1.743358 -0.000053 0.324794 16 8 0 -1.381556 -0.000773 1.708820 17 8 0 -3.075997 0.000177 -0.196070 18 1 0 -1.103149 -1.106496 -1.820913 19 1 0 -1.103061 1.107936 -1.820149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441027 0.000000 3 C 2.481763 1.446140 0.000000 4 C 2.836544 2.443922 1.362496 0.000000 5 C 2.443927 2.836542 2.432623 1.438701 0.000000 6 C 1.446147 2.481764 2.822863 2.432621 1.362494 7 C 1.398596 2.440016 3.743352 4.220339 3.717547 8 C 2.440021 1.398614 2.486323 3.717562 4.220360 9 H 3.457700 2.179108 1.089399 2.140908 3.432059 10 H 3.925270 3.442927 2.141701 1.089405 2.176014 11 H 3.442933 3.925267 3.398358 2.176013 1.089405 12 H 2.179112 3.457701 3.912172 3.432058 2.140908 13 H 2.155858 3.416237 4.599491 4.846755 4.059493 14 H 3.416246 2.155866 2.719920 4.059499 4.846776 15 S 2.737939 2.737807 3.873627 4.697889 4.697986 16 O 3.239134 3.238888 3.948156 4.525241 4.525448 17 O 3.879768 3.879662 5.116584 6.049241 6.049328 18 H 2.823201 2.186176 3.431578 4.605001 4.938825 19 H 2.186185 2.823194 4.245806 4.938840 4.605028 6 7 8 9 10 6 C 0.000000 7 C 2.486313 0.000000 8 C 3.743372 2.774127 0.000000 9 H 3.912173 4.606927 2.710962 0.000000 10 H 3.398356 5.308063 4.618869 2.494241 0.000000 11 H 2.141700 4.618856 5.308085 4.307678 2.466273 12 H 1.089398 2.710957 4.606945 5.001413 4.307678 13 H 2.719926 1.084512 3.833544 5.536119 5.909577 14 H 4.599516 3.833556 1.084517 2.504780 4.785777 15 S 3.873848 2.282089 2.281785 4.375810 5.665095 16 O 3.948605 3.152390 3.151917 4.442596 5.358049 17 O 5.116776 3.044373 3.044099 5.502778 7.025396 18 H 4.245807 2.706539 1.087227 3.679089 5.549408 19 H 3.431609 1.087217 2.706471 4.960956 6.021430 11 12 13 14 15 11 H 0.000000 12 H 2.494242 0.000000 13 H 4.785777 2.504806 0.000000 14 H 5.909602 5.536149 4.873581 0.000000 15 S 5.665239 4.376163 2.892208 2.891822 0.000000 16 O 5.358358 4.443314 3.534622 3.533915 1.430534 17 O 7.025529 5.503099 3.518178 3.517800 1.430813 18 H 6.021412 4.960963 3.743524 1.794855 2.497628 19 H 5.549442 3.679124 1.794854 3.743457 2.497680 16 17 18 19 16 O 0.000000 17 O 2.549458 0.000000 18 H 3.709333 2.785134 0.000000 19 H 3.709504 2.785183 2.214433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507236 0.7062957 0.6588657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5366870181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000011 0.000000 0.000017 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.661354818021E-03 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=7.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.77D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.94D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003407016 -0.003010559 0.002512921 2 6 0.003408277 0.003007464 0.002513941 3 6 -0.001711784 0.000665720 -0.001945837 4 6 0.000835938 0.001936445 -0.000062575 5 6 0.000835129 -0.001936639 -0.000063525 6 6 -0.001713212 -0.000664851 -0.001945005 7 6 -0.013278776 -0.008452707 0.011250670 8 6 -0.013276722 0.008445815 0.011254699 9 1 -0.000076899 0.000072544 -0.000057166 10 1 -0.000065750 -0.000035643 0.000006659 11 1 -0.000065764 0.000035684 0.000006638 12 1 -0.000077096 -0.000072543 -0.000057048 13 1 -0.000853080 -0.000730157 0.001157792 14 1 -0.000852235 0.000729051 0.001157384 15 16 0.019677113 0.000002272 -0.021126241 16 8 -0.001164295 0.000006688 -0.004772028 17 8 0.002684647 0.000001386 0.001868343 18 1 0.001143710 -0.000658756 -0.000849774 19 1 0.001143784 0.000658786 -0.000849848 ------------------------------------------------------------------- Cartesian Forces: Max 0.021126241 RMS 0.005468113 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 = 0.000003379 at pt 70 Maximum DWI gradient std dev = 0.011114983 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.73255 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711639 0.717645 -0.655917 2 6 0 0.711509 -0.717155 -0.656316 3 6 0 1.838989 -1.410752 -0.086215 4 6 0 2.898868 -0.717573 0.425594 5 6 0 2.899022 0.717053 0.425956 6 6 0 1.839284 1.410716 -0.085483 7 6 0 -0.493931 1.378711 -0.962180 8 6 0 -0.494200 -1.377824 -0.962972 9 1 0 1.823426 -2.499849 -0.083257 10 1 0 3.760231 -1.234091 0.847419 11 1 0 3.760504 1.233173 0.848027 12 1 0 1.823952 2.499814 -0.081979 13 1 0 -0.604944 2.428419 -0.712352 14 1 0 -0.605375 -2.427672 -0.713780 15 16 0 -1.735707 -0.000052 0.316571 16 8 0 -1.382425 -0.000768 1.705092 17 8 0 -3.073870 0.000178 -0.194656 18 1 0 -1.090357 -1.114207 -1.833642 19 1 0 -1.090268 1.115648 -1.832880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434801 0.000000 3 C 2.474986 1.441285 0.000000 4 C 2.830811 2.440301 1.365938 0.000000 5 C 2.440306 2.830808 2.431777 1.434626 0.000000 6 C 1.441293 2.474987 2.821468 2.431776 1.365937 7 C 1.408617 2.437066 3.740445 4.222724 3.725163 8 C 2.437072 1.408636 2.492702 3.725179 4.222746 9 H 3.451997 2.177786 1.089212 2.142898 3.429965 10 H 3.919593 3.438481 2.143374 1.089346 2.174000 11 H 3.438487 3.919591 3.399318 2.174000 1.089346 12 H 2.177791 3.451997 3.910597 3.429964 2.142897 13 H 2.159472 3.410399 4.593919 4.844469 4.062301 14 H 3.410410 2.159480 2.720824 4.062306 4.844491 15 S 2.729528 2.729397 3.864034 4.691055 4.691153 16 O 3.236601 3.236358 3.946434 4.525526 4.525731 17 O 3.880412 3.880307 5.112599 6.047600 6.047686 18 H 2.826642 2.188714 3.423815 4.601671 4.937047 19 H 2.188725 2.826636 4.244301 4.937065 4.601701 6 7 8 9 10 6 C 0.000000 7 C 2.492691 0.000000 8 C 3.740466 2.756534 0.000000 9 H 3.910598 4.602811 2.721072 0.000000 10 H 3.399317 5.310299 4.625836 2.493895 0.000000 11 H 2.143373 4.625823 5.310323 4.307553 2.467264 12 H 1.089212 2.721068 4.602831 4.999663 4.307552 13 H 2.720833 1.084724 3.816092 5.529970 5.907759 14 H 4.593946 3.816107 1.084730 2.510347 4.787535 15 S 3.864255 2.253486 2.253181 4.367639 5.657737 16 O 3.946879 3.131569 3.131100 4.440841 5.357574 17 O 5.112789 3.024158 3.023887 5.499641 7.022412 18 H 4.244301 2.707362 1.087641 3.670693 5.543525 19 H 3.423848 1.087630 2.707294 4.962118 6.019354 11 12 13 14 15 11 H 0.000000 12 H 2.493897 0.000000 13 H 4.787539 2.510379 0.000000 14 H 5.907785 5.530003 4.856092 0.000000 15 S 5.657881 4.367991 2.869630 2.869253 0.000000 16 O 5.357881 4.441552 3.514180 3.513490 1.432759 17 O 7.022544 5.499958 3.501423 3.501059 1.432492 18 H 6.019334 4.962123 3.747414 1.792900 2.506239 19 H 5.543560 3.670729 1.792900 3.747349 2.506296 16 17 18 19 16 O 0.000000 17 O 2.543625 0.000000 18 H 3.721247 2.804006 0.000000 19 H 3.721423 2.804055 2.229855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0658420 0.7079000 0.6602004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7983599917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239129329270E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.52D-03 Max=3.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.58D-08 Max=8.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=4.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004634814 -0.003716707 0.003745811 2 6 0.004636018 0.003712520 0.003747451 3 6 -0.002393420 0.000904802 -0.002868047 4 6 0.001243344 0.002814059 -0.000102988 5 6 0.001242272 -0.002814334 -0.000104339 6 6 -0.002395143 -0.000903431 -0.002867229 7 6 -0.018748196 -0.012122928 0.015964755 8 6 -0.018745495 0.012113296 0.015971075 9 1 -0.000103770 0.000098436 -0.000068432 10 1 -0.000100210 -0.000057802 0.000024370 11 1 -0.000100238 0.000057844 0.000024371 12 1 -0.000104012 -0.000098426 -0.000068290 13 1 -0.001169170 -0.001007048 0.001571661 14 1 -0.001168065 0.001005584 0.001571178 15 16 0.027573085 0.000003914 -0.029720948 16 8 -0.001488960 0.000008490 -0.006902237 17 8 0.004002801 0.000001593 0.002476330 18 1 0.001592068 -0.000970831 -0.001197138 19 1 0.001592277 0.000970970 -0.001197352 ------------------------------------------------------------------- Cartesian Forces: Max 0.029720948 RMS 0.007710661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002916 at pt 13 Maximum DWI gradient std dev = 0.007525032 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.97677 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715024 0.714999 -0.653067 2 6 0 0.714895 -0.714512 -0.653464 3 6 0 1.837234 -1.410107 -0.088364 4 6 0 2.899798 -0.715477 0.425503 5 6 0 2.899951 0.714956 0.425864 6 6 0 1.837527 1.410072 -0.087631 7 6 0 -0.507722 1.369773 -0.950285 8 6 0 -0.507990 -1.368893 -0.951073 9 1 0 1.822584 -2.499035 -0.083807 10 1 0 3.759334 -1.234631 0.847678 11 1 0 3.759606 1.233713 0.848286 12 1 0 1.823108 2.499000 -0.082528 13 1 0 -0.615130 2.419737 -0.698665 14 1 0 -0.615551 -2.419003 -0.700098 15 16 0 -1.728097 -0.000051 0.308348 16 8 0 -1.383199 -0.000764 1.701207 17 8 0 -3.071593 0.000179 -0.193334 18 1 0 -1.077326 -1.122510 -1.845206 19 1 0 -1.077235 1.123954 -1.844446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429511 0.000000 3 C 2.468668 1.436257 0.000000 4 C 2.825387 2.436795 1.369530 0.000000 5 C 2.436801 2.825385 2.430986 1.430433 0.000000 6 C 1.436265 2.468669 2.820179 2.430984 1.369529 7 C 1.418511 2.434571 3.737574 4.225192 3.732935 8 C 2.434579 1.418531 2.499207 3.732952 4.225215 9 H 3.446848 2.176237 1.089036 2.144963 3.427860 10 H 3.914220 3.434030 2.145095 1.089291 2.171948 11 H 3.434036 3.914218 3.400384 2.171947 1.089291 12 H 2.176241 3.446849 3.909137 3.427859 2.144962 13 H 2.162757 3.405073 4.588492 4.842317 4.065296 14 H 3.405086 2.162765 2.721809 4.065299 4.842339 15 S 2.721112 2.720982 3.854506 4.684332 4.684428 16 O 3.233800 3.233559 3.944616 4.525737 4.525939 17 O 3.880823 3.880720 5.108474 6.045877 6.045962 18 H 2.830221 2.190608 3.415240 4.597750 4.934852 19 H 2.190621 2.830216 4.242572 4.934872 4.597782 6 7 8 9 10 6 C 0.000000 7 C 2.499197 0.000000 8 C 3.737596 2.738666 0.000000 9 H 3.909137 4.598781 2.731473 0.000000 10 H 3.400383 5.312566 4.632880 2.493467 0.000000 11 H 2.145095 4.632867 5.312591 4.307465 2.468344 12 H 1.089035 2.731470 4.598803 4.998035 4.307465 13 H 2.721821 1.085023 3.798540 5.524022 5.906058 14 H 4.588521 3.798558 1.085030 2.516093 4.789360 15 S 3.854726 2.224834 2.224529 4.359592 5.650394 16 O 3.945057 3.110504 3.110041 4.438995 5.356919 17 O 5.108662 3.003697 3.003429 5.496457 7.019261 18 H 4.242570 2.708653 1.088265 3.661533 5.536918 19 H 3.415274 1.088254 2.708587 4.963351 6.016881 11 12 13 14 15 11 H 0.000000 12 H 2.493469 0.000000 13 H 4.789366 2.516130 0.000000 14 H 5.906084 5.524057 4.838741 0.000000 15 S 5.650539 4.359942 2.847481 2.847113 0.000000 16 O 5.357224 4.439700 3.494015 3.493341 1.434925 17 O 7.019392 5.496771 3.484801 3.484450 1.434109 18 H 6.016859 4.963354 3.751759 1.790363 2.514202 19 H 5.536956 3.661571 1.790366 3.751697 2.514265 16 17 18 19 16 O 0.000000 17 O 2.537707 0.000000 18 H 3.732146 2.822448 0.000000 19 H 3.732326 2.822500 2.246464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0811128 0.7095172 0.6615219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0641063393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.642099673001E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.25D-05 Max=3.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.79D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.34D-07 Max=5.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.83D-08 Max=8.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005331714 -0.003816470 0.004929645 2 6 0.005332678 0.003811353 0.004931575 3 6 -0.002913244 0.001033288 -0.003688246 4 6 0.001608858 0.003517995 -0.000187832 5 6 0.001607551 -0.003518335 -0.000189499 6 6 -0.002915230 -0.001031508 -0.003687492 7 6 -0.023346080 -0.015447389 0.020178084 8 6 -0.023342124 0.015434646 0.020185935 9 1 -0.000118759 0.000112563 -0.000074144 10 1 -0.000131916 -0.000080630 0.000042888 11 1 -0.000131951 0.000080677 0.000042922 12 1 -0.000119043 -0.000112562 -0.000073978 13 1 -0.001465013 -0.001255535 0.001940927 14 1 -0.001463647 0.001253708 0.001940379 15 16 0.034439177 0.000005843 -0.037389921 16 8 -0.001641008 0.000010266 -0.009079605 17 8 0.005378217 0.000001855 0.002904544 18 1 0.001944698 -0.001250694 -0.001362921 19 1 0.001945123 0.001250929 -0.001363259 ------------------------------------------------------------------- Cartesian Forces: Max 0.037389921 RMS 0.009668468 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 = 0.000005086 at pt 27 Maximum DWI gradient std dev = 0.005943714 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 1.22099 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718051 0.712911 -0.650079 2 6 0 0.717922 -0.712427 -0.650474 3 6 0 1.835537 -1.409535 -0.090558 4 6 0 2.900754 -0.713412 0.425368 5 6 0 2.900907 0.712892 0.425727 6 6 0 1.835829 1.409501 -0.089825 7 6 0 -0.521412 1.360646 -0.938263 8 6 0 -0.521677 -1.359774 -0.939046 9 1 0 1.821825 -2.498307 -0.084295 10 1 0 3.758398 -1.235219 0.848002 11 1 0 3.758670 1.234301 0.848610 12 1 0 1.822348 2.498272 -0.083015 13 1 0 -0.625466 2.410975 -0.685007 14 1 0 -0.625878 -2.410254 -0.686444 15 16 0 -1.720482 -0.000049 0.300049 16 8 0 -1.383870 -0.000759 1.697077 17 8 0 -3.069132 0.000179 -0.192096 18 1 0 -1.064509 -1.131102 -1.855135 19 1 0 -1.064416 1.132548 -1.854378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425338 0.000000 3 C 2.463050 1.431269 0.000000 4 C 2.820492 2.433556 1.373118 0.000000 5 C 2.433561 2.820490 2.430279 1.426304 0.000000 6 C 1.431276 2.463051 2.819036 2.430277 1.373116 7 C 1.427893 2.432365 3.734664 4.227579 3.740631 8 C 2.432375 1.427914 2.505767 3.740648 4.227603 9 H 3.442434 2.174518 1.088877 2.147019 3.425834 10 H 3.909370 3.429758 2.146782 1.089246 2.169964 11 H 3.429764 3.909368 3.401521 2.169964 1.089246 12 H 2.174522 3.442434 3.907836 3.425833 2.147019 13 H 2.165567 3.400224 4.583252 4.840347 4.068479 14 H 3.400239 2.165574 2.723065 4.068480 4.840369 15 S 2.712471 2.712341 3.845061 4.677651 4.677747 16 O 3.230563 3.230325 3.942698 4.525828 4.526029 17 O 3.880784 3.880682 5.104251 6.044006 6.044090 18 H 2.833737 2.191702 3.406101 4.593307 4.932258 19 H 2.191716 2.833733 4.240634 4.932280 4.593340 6 7 8 9 10 6 C 0.000000 7 C 2.505757 0.000000 8 C 3.734688 2.720419 0.000000 9 H 3.907837 4.594729 2.742054 0.000000 10 H 3.401520 5.314700 4.639838 2.492966 0.000000 11 H 2.146782 4.639826 5.314726 4.307441 2.469521 12 H 1.088876 2.742053 4.594754 4.996579 4.307441 13 H 2.723080 1.085430 3.780721 5.518255 5.904500 14 H 4.583283 3.780742 1.085437 2.522219 4.791357 15 S 3.845281 2.196060 2.195755 4.351661 5.643051 16 O 3.943135 3.089057 3.088598 4.437061 5.356094 17 O 5.104438 2.983037 2.982772 5.493225 7.015923 18 H 4.240630 2.710058 1.089117 3.651856 5.529758 19 H 3.406137 1.089105 2.709994 4.964543 6.014043 11 12 13 14 15 11 H 0.000000 12 H 2.492969 0.000000 13 H 4.791366 2.522262 0.000000 14 H 5.904527 5.518294 4.821229 0.000000 15 S 5.643195 4.352010 2.825321 2.824963 0.000000 16 O 5.356397 4.437760 3.473610 3.472951 1.437009 17 O 7.016053 5.493536 3.467910 3.467572 1.435640 18 H 6.014019 4.964545 3.756097 1.787307 2.520793 19 H 5.529797 3.651895 1.787311 3.756039 2.520865 16 17 18 19 16 O 0.000000 17 O 2.531616 0.000000 18 H 3.741373 2.839719 0.000000 19 H 3.741560 2.839776 2.263650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0966564 0.7111781 0.6628421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3388843477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000017 0.000000 0.000069 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112433856637E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.88D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.63D-06 Max=9.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=8.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005344576 -0.003379739 0.005946651 2 6 0.005345246 0.003373926 0.005948512 3 6 -0.003187427 0.001032054 -0.004295993 4 6 0.001873136 0.003926771 -0.000332252 5 6 0.001871651 -0.003927129 -0.000334088 6 6 -0.003189614 -0.001030016 -0.004295323 7 6 -0.026605963 -0.018150294 0.023587409 8 6 -0.026600304 0.018134269 0.023595930 9 1 -0.000119883 0.000113111 -0.000077552 10 1 -0.000156058 -0.000101264 0.000057010 11 1 -0.000156101 0.000101317 0.000057079 12 1 -0.000120206 -0.000113127 -0.000077360 13 1 -0.001728390 -0.001462342 0.002257524 14 1 -0.001726790 0.001460170 0.002256921 15 16 0.039773866 0.000007931 -0.043606793 16 8 -0.001607140 0.000011923 -0.011171884 17 8 0.006701283 0.000002162 0.003127667 18 1 0.002143728 -0.001453857 -0.001321525 19 1 0.002144391 0.001454134 -0.001321932 ------------------------------------------------------------------- Cartesian Forces: Max 0.043606793 RMS 0.011190603 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004719353 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 1.46520 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720602 0.711367 -0.646961 2 6 0 0.720474 -0.710885 -0.647356 3 6 0 1.833945 -1.409052 -0.092758 4 6 0 2.901710 -0.711443 0.425162 5 6 0 2.901862 0.710922 0.425521 6 6 0 1.834236 1.409020 -0.092025 7 6 0 -0.534904 1.351334 -0.926068 8 6 0 -0.535166 -1.350470 -0.926847 9 1 0 1.821171 -2.497685 -0.084753 10 1 0 3.757447 -1.235852 0.848353 11 1 0 3.757719 1.234934 0.848962 12 1 0 1.821691 2.497651 -0.083472 13 1 0 -0.636119 2.402063 -0.671119 14 1 0 -0.636521 -2.401356 -0.672560 15 16 0 -1.712847 -0.000048 0.291636 16 8 0 -1.384426 -0.000755 1.692647 17 8 0 -3.066467 0.000180 -0.190943 18 1 0 -1.052282 -1.139756 -1.863148 19 1 0 -1.052184 1.141204 -1.862394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422252 0.000000 3 C 2.458221 1.426476 0.000000 4 C 2.816215 2.430656 1.376599 0.000000 5 C 2.430661 2.816213 2.429681 1.422365 0.000000 6 C 1.426483 2.458222 2.818072 2.429680 1.376597 7 C 1.436577 2.430309 3.731700 4.229798 3.748104 8 C 2.430321 1.436599 2.512334 3.748120 4.229823 9 H 3.438800 2.172720 1.088737 2.149009 3.423950 10 H 3.905131 3.425776 2.148383 1.089211 2.168119 11 H 3.425783 3.905130 3.402706 2.168119 1.089211 12 H 2.172724 3.438800 3.906733 3.423949 2.149009 13 H 2.167887 3.395785 4.578244 4.838594 4.071841 14 H 3.395803 2.167893 2.724709 4.071840 4.838617 15 S 2.703470 2.703339 3.835725 4.670979 4.671075 16 O 3.226767 3.226531 3.940671 4.525767 4.525965 17 O 3.880159 3.880058 5.099962 6.041948 6.042031 18 H 2.837055 2.191972 3.396632 4.588450 4.929328 19 H 2.191988 2.837053 4.238533 4.929351 4.588484 6 7 8 9 10 6 C 0.000000 7 C 2.512325 0.000000 8 C 3.731726 2.701804 0.000000 9 H 3.906734 4.590626 2.752735 0.000000 10 H 3.402705 5.316613 4.646612 2.492404 0.000000 11 H 2.148383 4.646600 5.316641 4.307492 2.470786 12 H 1.088737 2.752736 4.590653 4.995336 4.307492 13 H 2.724727 1.085945 3.762592 5.512680 5.903105 14 H 4.578277 3.762615 1.085954 2.528843 4.793593 15 S 3.835943 2.167160 2.166858 4.343863 5.635713 16 O 3.941104 3.067165 3.066713 4.435050 5.355106 17 O 5.100147 2.962235 2.961975 5.489956 7.012398 18 H 4.238528 2.711333 1.090169 3.641894 5.522225 19 H 3.396668 1.090156 2.711272 4.965651 6.010915 11 12 13 14 15 11 H 0.000000 12 H 2.492406 0.000000 13 H 4.793605 2.528893 0.000000 14 H 5.903133 5.512721 4.803419 0.000000 15 S 5.635857 4.344210 2.802923 2.802575 0.000000 16 O 5.355407 4.435743 3.452664 3.452021 1.438990 17 O 7.012527 5.490264 3.450537 3.450213 1.437071 18 H 6.010890 4.965652 3.760134 1.783814 2.525544 19 H 5.522265 3.641933 1.783820 3.760081 2.525624 16 17 18 19 16 O 0.000000 17 O 2.525307 0.000000 18 H 3.748509 2.855287 0.000000 19 H 3.748703 2.855349 2.280960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1125423 0.7129005 0.6641667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6255346728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166400864004E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.03D-04 Max=5.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.68D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.13D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.02D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004777927 -0.002645430 0.006773705 2 6 0.004778376 0.002639109 0.006775268 3 6 -0.003232186 0.000917379 -0.004669877 4 6 0.002022574 0.004040486 -0.000533639 5 6 0.002021006 -0.004040779 -0.000535495 6 6 -0.003234525 -0.000915273 -0.004669267 7 6 -0.028524143 -0.020125738 0.026134652 8 6 -0.028516528 0.020106420 0.026143014 9 1 -0.000109156 0.000102230 -0.000081638 10 1 -0.000171060 -0.000117670 0.000063734 11 1 -0.000171130 0.000117722 0.000063826 12 1 -0.000109511 -0.000102245 -0.000081424 13 1 -0.001949389 -0.001620533 0.002520087 14 1 -0.001947586 0.001618050 0.002519412 15 16 0.043507309 0.000010170 -0.048259146 16 8 -0.001404987 0.000013389 -0.013087522 17 8 0.007894241 0.000002477 0.003154317 18 1 0.002183955 -0.001571874 -0.001114797 19 1 0.002184812 0.001572110 -0.001115211 ------------------------------------------------------------------- Cartesian Forces: Max 0.048259146 RMS 0.012262936 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 = 0.000004996 at pt 29 Maximum DWI gradient std dev = 0.003804095 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 1.70941 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722625 0.710299 -0.643708 2 6 0 0.722497 -0.709820 -0.644102 3 6 0 1.832478 -1.408673 -0.094938 4 6 0 2.902649 -0.709607 0.424867 5 6 0 2.902800 0.709086 0.425225 6 6 0 1.832767 1.408641 -0.094205 7 6 0 -0.548133 1.341878 -0.913685 8 6 0 -0.548391 -1.341024 -0.914460 9 1 0 1.820637 -2.497183 -0.085212 10 1 0 3.756500 -1.236518 0.848696 11 1 0 3.756772 1.235601 0.849305 12 1 0 1.821155 2.497148 -0.083929 13 1 0 -0.647159 2.392990 -0.656842 14 1 0 -0.647550 -2.392297 -0.658286 15 16 0 -1.705190 -0.000046 0.283094 16 8 0 -1.384853 -0.000750 1.687883 17 8 0 -3.063594 0.000181 -0.189887 18 1 0 -1.040935 -1.148322 -1.869121 19 1 0 -1.040832 1.149772 -1.868369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420119 0.000000 3 C 2.454172 1.421982 0.000000 4 C 2.812559 2.428118 1.379912 0.000000 5 C 2.428123 2.812557 2.429210 1.418693 0.000000 6 C 1.421989 2.454174 2.817315 2.429209 1.379911 7 C 1.444509 2.428300 3.728697 4.231809 3.755269 8 C 2.428315 1.444530 2.518874 3.755284 4.231835 9 H 3.435911 2.170929 1.088618 2.150897 3.422248 10 H 3.901508 3.422139 2.149871 1.089187 2.166451 11 H 3.422145 3.901507 3.403922 2.166450 1.089188 12 H 2.170933 3.435912 3.905853 3.422248 2.150897 13 H 2.169777 3.391689 4.573508 4.837079 4.075366 14 H 3.391710 2.169783 2.726796 4.075363 4.837103 15 S 2.694037 2.693907 3.826517 4.664306 4.664401 16 O 3.222324 3.222089 3.938517 4.525523 4.525720 17 O 3.878876 3.878775 5.095626 6.039683 6.039765 18 H 2.840115 2.191494 3.387035 4.583307 4.926158 19 H 2.191510 2.840113 4.236344 4.926182 4.583341 6 7 8 9 10 6 C 0.000000 7 C 2.518867 0.000000 8 C 3.728726 2.682902 0.000000 9 H 3.905853 4.586483 2.763449 0.000000 10 H 3.403921 5.318269 4.653142 2.491792 0.000000 11 H 2.149871 4.653132 5.318298 4.307623 2.472119 12 H 1.088617 2.763452 4.586512 4.994331 4.307623 13 H 2.726818 1.086560 3.744193 5.507319 5.901880 14 H 4.573543 3.744218 1.086569 2.536013 4.796090 15 S 3.826734 2.138181 2.137882 4.336219 5.628395 16 O 3.938947 3.044816 3.044370 4.432968 5.353959 17 O 5.095809 2.941356 2.941102 5.486665 7.008692 18 H 4.236337 2.712344 1.091380 3.631851 5.514498 19 H 3.387071 1.091366 2.712288 4.966682 6.007597 11 12 13 14 15 11 H 0.000000 12 H 2.491795 0.000000 13 H 4.796106 2.536070 0.000000 14 H 5.901909 5.507364 4.785287 0.000000 15 S 5.628538 4.336564 2.780203 2.779867 0.000000 16 O 5.354258 4.433655 3.431023 3.430397 1.440850 17 O 7.008821 5.486970 3.432600 3.432290 1.438392 18 H 6.007572 4.966681 3.763718 1.779984 2.528201 19 H 5.514538 3.631889 1.779992 3.763671 2.528289 16 17 18 19 16 O 0.000000 17 O 2.518768 0.000000 18 H 3.753329 2.868804 0.000000 19 H 3.753529 2.868872 2.298094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1288028 0.7146939 0.6654976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9254167613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000024 0.000000 0.000169 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224080415198E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.58D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.15D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.77D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003831408 -0.001840248 0.007435545 2 6 0.003831793 0.001833575 0.007436671 3 6 -0.003109779 0.000721596 -0.004837321 4 6 0.002068472 0.003919387 -0.000781077 5 6 0.002066837 -0.003919572 -0.000782858 6 6 -0.003112241 -0.000719532 -0.004836755 7 6 -0.029302155 -0.021360883 0.027875771 8 6 -0.029292509 0.021338379 0.027883220 9 1 -0.000090308 0.000083457 -0.000088454 10 1 -0.000177051 -0.000128818 0.000061925 11 1 -0.000177134 0.000128881 0.000062043 12 1 -0.000090691 -0.000083489 -0.000088221 13 1 -0.002120731 -0.001727716 0.002729968 14 1 -0.002118764 0.001724947 0.002729240 15 16 0.045764720 0.000012394 -0.051423798 16 8 -0.001060851 0.000014671 -0.014766953 17 8 0.008907943 0.000002820 0.003002014 18 1 0.002090022 -0.001617059 -0.000805320 19 1 0.002091019 0.001617210 -0.000805642 ------------------------------------------------------------------- Cartesian Forces: Max 0.051423798 RMS 0.012929524 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 = 0.000004364 at pt 67 Maximum DWI gradient std dev = 0.003181131 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 1.95362 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724106 0.709622 -0.640303 2 6 0 0.723978 -0.709147 -0.640697 3 6 0 1.831141 -1.408404 -0.097081 4 6 0 2.903557 -0.707926 0.424464 5 6 0 2.903707 0.707406 0.424821 6 6 0 1.831429 1.408374 -0.096348 7 6 0 -0.561057 1.332341 -0.901108 8 6 0 -0.561311 -1.331498 -0.901881 9 1 0 1.820229 -2.496806 -0.085702 10 1 0 3.755575 -1.237207 0.848995 11 1 0 3.755846 1.236290 0.849605 12 1 0 1.820745 2.496772 -0.084418 13 1 0 -0.658593 2.383780 -0.642071 14 1 0 -0.658974 -2.383101 -0.643520 15 16 0 -1.697522 -0.000044 0.274424 16 8 0 -1.385131 -0.000745 1.682764 17 8 0 -3.060513 0.000182 -0.188942 18 1 0 -1.030679 -1.156720 -1.873045 19 1 0 -1.030572 1.158170 -1.872295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418769 0.000000 3 C 2.450847 1.417846 0.000000 4 C 2.809480 2.425929 1.383024 0.000000 5 C 2.425934 2.809478 2.428875 1.415332 0.000000 6 C 1.417852 2.450848 2.816778 2.428874 1.383023 7 C 1.451704 2.426273 3.725688 4.233602 3.762077 8 C 2.426291 1.451725 2.525359 3.762092 4.233629 9 H 3.433693 2.169219 1.088516 2.152664 3.420750 10 H 3.898455 3.418861 2.151236 1.089174 2.164976 11 H 3.418867 3.898454 3.405160 2.164975 1.089174 12 H 2.169223 3.433694 3.905210 3.420750 2.152664 13 H 2.171328 3.387875 4.569075 4.835809 4.079028 14 H 3.387899 2.171333 2.729340 4.079023 4.835833 15 S 2.684145 2.684015 3.817454 4.657633 4.657727 16 O 3.217164 3.216932 3.936212 4.525072 4.525266 17 O 3.876903 3.876803 5.091250 6.037202 6.037283 18 H 2.842913 2.190394 3.377485 4.578010 4.922860 19 H 2.190410 2.842912 4.234157 4.922884 4.578044 6 7 8 9 10 6 C 0.000000 7 C 2.525354 0.000000 8 C 3.725719 2.663839 0.000000 9 H 3.905211 4.582334 2.774135 0.000000 10 H 3.405159 5.319657 4.659394 2.491147 0.000000 11 H 2.151236 4.659386 5.319687 4.307832 2.473497 12 H 1.088516 2.774142 4.582366 4.993578 4.307833 13 H 2.729366 1.087261 3.725621 5.502202 5.900822 14 H 4.569112 3.725648 1.087271 2.543725 4.798845 15 S 3.817671 2.109189 2.108895 4.328752 5.621119 16 O 3.936638 3.022022 3.021585 4.430816 5.352651 17 O 5.091431 2.920463 2.920216 5.483361 7.004819 18 H 4.234149 2.713048 1.092709 3.621892 5.506742 19 H 3.377520 1.092696 2.712997 4.967679 6.004203 11 12 13 14 15 11 H 0.000000 12 H 2.491150 0.000000 13 H 4.798864 2.543788 0.000000 14 H 5.900851 5.502250 4.766881 0.000000 15 S 5.621261 4.329094 2.757164 2.756840 0.000000 16 O 5.352948 4.431497 3.408618 3.408009 1.442571 17 O 7.004947 5.483663 3.414101 3.413806 1.439601 18 H 6.004177 4.967676 3.766813 1.775925 2.528675 19 H 5.506781 3.621929 1.775933 3.766773 2.528771 16 17 18 19 16 O 0.000000 17 O 2.512009 0.000000 18 H 3.755754 2.880078 0.000000 19 H 3.755961 2.880152 2.314889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1454456 0.7165631 0.6668345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2389567865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000052 0.000000 0.000223 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.283739047139E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.40D-04 Max=4.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.56D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.48D-06 Max=5.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002692632 -0.001108688 0.007966659 2 6 0.002693131 0.001101725 0.007967285 3 6 -0.002886418 0.000479162 -0.004839822 4 6 0.002029731 0.003635763 -0.001062167 5 6 0.002028073 -0.003635776 -0.001063802 6 6 -0.002888995 -0.000477259 -0.004839272 7 6 -0.029171487 -0.021883365 0.028894943 8 6 -0.029159834 0.021857884 0.028900834 9 1 -0.000067162 0.000060264 -0.000099160 10 1 -0.000175152 -0.000134360 0.000051364 11 1 -0.000175258 0.000134433 0.000051494 12 1 -0.000067569 -0.000060299 -0.000098914 13 1 -0.002237978 -0.001784177 0.002889685 14 1 -0.002235887 0.001781162 0.002888891 15 16 0.046714977 0.000014597 -0.053226102 16 8 -0.000600492 0.000015748 -0.016169947 17 8 0.009712687 0.000003179 0.002687985 18 1 0.001896977 -0.001609125 -0.000449898 19 1 0.001898024 0.001609134 -0.000450054 ------------------------------------------------------------------- Cartesian Forces: Max 0.053226102 RMS 0.013243718 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 = 0.000003770 at pt 67 Maximum DWI gradient std dev = 0.002678644 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 2.19784 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725054 0.709250 -0.636720 2 6 0 0.724926 -0.708778 -0.637114 3 6 0 1.829927 -1.408249 -0.099177 4 6 0 2.904425 -0.706410 0.423936 5 6 0 2.904574 0.705889 0.424293 6 6 0 1.830214 1.408219 -0.098443 7 6 0 -0.573650 1.322800 -0.888341 8 6 0 -0.573898 -1.321968 -0.889111 9 1 0 1.819947 -2.496558 -0.086256 10 1 0 3.754684 -1.237904 0.849214 11 1 0 3.754955 1.236988 0.849824 12 1 0 1.820461 2.496523 -0.084970 13 1 0 -0.670394 2.374477 -0.626724 14 1 0 -0.670764 -2.373815 -0.628176 15 16 0 -1.689861 -0.000041 0.265635 16 8 0 -1.385241 -0.000740 1.677279 17 8 0 -3.057231 0.000183 -0.188133 18 1 0 -1.021656 -1.164928 -1.874988 19 1 0 -1.021543 1.166378 -1.874240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418028 0.000000 3 C 2.448162 1.414094 0.000000 4 C 2.806910 2.424056 1.385919 0.000000 5 C 2.424060 2.806908 2.428676 1.412299 0.000000 6 C 1.414100 2.448163 2.816468 2.428675 1.385918 7 C 1.458214 2.424196 3.722713 4.235182 3.768505 8 C 2.424217 1.458235 2.531762 3.768519 4.235210 9 H 3.432056 2.167642 1.088431 2.154302 3.419465 10 H 3.895905 3.415931 2.152476 1.089169 2.163696 11 H 3.415936 3.895904 3.406408 2.163695 1.089170 12 H 2.167646 3.432056 3.904809 3.419465 2.154302 13 H 2.172637 3.384300 4.564967 4.834777 4.082795 14 H 3.384327 2.172643 2.732327 4.082787 4.834802 15 S 2.673790 2.673661 3.808549 4.650965 4.651059 16 O 3.211234 3.211002 3.933724 4.524386 4.524579 17 O 3.874233 3.874135 5.086836 6.034504 6.034584 18 H 2.845496 2.188825 3.368121 4.572680 4.919546 19 H 2.188840 2.845496 4.232072 4.919570 4.572712 6 7 8 9 10 6 C 0.000000 7 C 2.531758 0.000000 8 C 3.722746 2.644769 0.000000 9 H 3.904809 4.578225 2.784732 0.000000 10 H 3.406407 5.320788 4.665348 2.490486 0.000000 11 H 2.152477 4.665341 5.320820 4.308116 2.474892 12 H 1.088431 2.784744 4.578261 4.993080 4.308116 13 H 2.732357 1.088038 3.707002 5.497352 5.899916 14 H 4.565007 3.707031 1.088049 2.551937 4.801829 15 S 3.808764 2.080263 2.079977 4.321478 5.613907 16 O 3.934146 2.998806 2.998380 4.428588 5.351177 17 O 5.087015 2.899617 2.899378 5.480051 7.000795 18 H 4.232064 2.713480 1.094122 3.612134 5.499094 19 H 3.368154 1.094108 2.713436 4.968707 6.000844 11 12 13 14 15 11 H 0.000000 12 H 2.490489 0.000000 13 H 4.801852 2.552009 0.000000 14 H 5.899946 5.497404 4.748291 0.000000 15 S 5.614048 4.321818 2.733853 2.733543 0.000000 16 O 5.351473 4.429262 3.385422 3.384832 1.444137 17 O 7.000922 5.480349 3.395088 3.394809 1.440696 18 H 6.000818 4.968704 3.769474 1.771743 2.527000 19 H 5.499131 3.612168 1.771752 3.769441 2.527102 16 17 18 19 16 O 0.000000 17 O 2.505057 0.000000 18 H 3.755813 2.889036 0.000000 19 H 3.756025 2.889116 2.331306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1624626 0.7185107 0.6681759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5660123079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000082 0.000000 0.000275 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.343918101800E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.47D-05 Max=9.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001502132 -0.000517249 0.008394951 2 6 0.001502919 0.000510008 0.008395046 3 6 -0.002614957 0.000219918 -0.004716348 4 6 0.001924945 0.003252787 -0.001365704 5 6 0.001923273 -0.003252589 -0.001367164 6 6 -0.002617673 -0.000218243 -0.004715796 7 6 -0.028327035 -0.021734995 0.029269805 8 6 -0.028313494 0.021706839 0.029273590 9 1 -0.000042908 0.000035499 -0.000114207 10 1 -0.000166708 -0.000134446 0.000032242 11 1 -0.000166835 0.000134536 0.000032377 12 1 -0.000043336 -0.000035541 -0.000113953 13 1 -0.002299165 -0.001791734 0.003002180 14 1 -0.002296988 0.001788507 0.003001317 15 16 0.046511279 0.000016694 -0.053785687 16 8 -0.000047204 0.000016626 -0.017267178 17 8 0.010290758 0.000003554 0.002227812 18 1 0.001639997 -0.001567983 -0.000091683 19 1 0.001641001 0.001567811 -0.000091601 ------------------------------------------------------------------- Cartesian Forces: Max 0.053785687 RMS 0.013250987 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 = 0.000003287 at pt 67 Maximum DWI gradient std dev = 0.002290485 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 2.44205 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725487 0.709107 -0.632925 2 6 0 0.725360 -0.708638 -0.633319 3 6 0 1.828824 -1.408206 -0.101221 4 6 0 2.905244 -0.705059 0.423264 5 6 0 2.905393 0.704538 0.423620 6 6 0 1.829110 1.408176 -0.100487 7 6 0 -0.585894 1.313343 -0.875385 8 6 0 -0.586136 -1.312525 -0.876154 9 1 0 1.819786 -2.496434 -0.086907 10 1 0 3.753842 -1.238598 0.849313 11 1 0 3.754112 1.237682 0.849924 12 1 0 1.820297 2.496399 -0.085620 13 1 0 -0.682514 2.365139 -0.610716 14 1 0 -0.682872 -2.364494 -0.612174 15 16 0 -1.682226 -0.000038 0.256741 16 8 0 -1.385155 -0.000734 1.671415 17 8 0 -3.053755 0.000184 -0.187488 18 1 0 -1.013940 -1.172987 -1.875065 19 1 0 -1.013823 1.174436 -1.874315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417746 0.000000 3 C 2.446033 1.410729 0.000000 4 C 2.804771 2.422453 1.388589 0.000000 5 C 2.422457 2.804770 2.428610 1.409597 0.000000 6 C 1.410735 2.446033 2.816382 2.428609 1.388589 7 C 1.464107 2.422064 3.719815 4.236565 3.774539 8 C 2.422088 1.464127 2.538052 3.774551 4.236594 9 H 3.430907 2.166229 1.088361 2.155811 3.418393 10 H 3.893779 3.413321 2.153596 1.089174 2.162604 11 H 3.413326 3.893778 3.407657 2.162604 1.089174 12 H 2.166233 3.430907 3.904645 3.418392 2.155812 13 H 2.173799 3.380935 4.561198 4.833967 4.086627 14 H 3.380966 2.173804 2.735723 4.086617 4.833992 15 S 2.662983 2.662854 3.799809 4.644316 4.644409 16 O 3.204477 3.204248 3.931015 4.523437 4.523628 17 O 3.870873 3.870776 5.082380 6.031589 6.031668 18 H 2.847946 2.186942 3.359041 4.567415 4.916323 19 H 2.186957 2.847946 4.230194 4.916346 4.567446 6 7 8 9 10 6 C 0.000000 7 C 2.538052 0.000000 8 C 3.719850 2.625868 0.000000 9 H 3.904646 4.574210 2.795176 0.000000 10 H 3.407657 5.321682 4.670986 2.489826 0.000000 11 H 2.153597 4.670981 5.321714 4.308467 2.476279 12 H 1.088360 2.795193 4.574250 4.992834 4.308468 13 H 2.735757 1.088880 3.688489 5.492793 5.899140 14 H 4.561241 3.688519 1.088891 2.560588 4.804999 15 S 3.800022 2.051493 2.051216 4.314415 5.606783 16 O 3.931433 2.975199 2.974784 4.426270 5.349528 17 O 5.082557 2.878876 2.878647 5.476734 6.996636 18 H 4.230185 2.713747 1.095586 3.602641 5.491656 19 H 3.359073 1.095573 2.713709 4.969855 5.997625 11 12 13 14 15 11 H 0.000000 12 H 2.489829 0.000000 13 H 4.805026 2.560667 0.000000 14 H 5.899171 5.492850 4.729633 0.000000 15 S 5.606923 4.314752 2.710345 2.710051 0.000000 16 O 5.349821 4.426937 3.361426 3.360854 1.445529 17 O 6.996761 5.477029 3.375636 3.375374 1.441676 18 H 5.997600 4.969850 3.771837 1.767537 2.523294 19 H 5.491692 3.602673 1.767547 3.771811 2.523401 16 17 18 19 16 O 0.000000 17 O 2.497948 0.000000 18 H 3.753598 2.895702 0.000000 19 H 3.753814 2.895786 2.347423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1798338 0.7205386 0.6695189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9060966502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000112 0.000000 0.000326 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.403370135751E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.85D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.57D-04 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.55D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.09D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.84D-09 Max=7.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354399 -0.000080314 0.008738035 2 6 0.000355602 0.000072777 0.008737569 3 6 -0.002332678 -0.000033012 -0.004498430 4 6 0.001770637 0.002819842 -0.001681915 5 6 0.001768936 -0.002819406 -0.001683207 6 6 -0.002335586 0.000034417 -0.004497866 7 6 -0.026915999 -0.020960518 0.029062243 8 6 -0.026900762 0.020930075 0.029063466 9 1 -0.000019863 0.000011269 -0.000133487 10 1 -0.000152916 -0.000129558 0.000004873 11 1 -0.000153058 0.000129675 0.000005005 12 1 -0.000020312 -0.000011321 -0.000133228 13 1 -0.002304167 -0.001752972 0.003070372 14 1 -0.002301944 0.001749577 0.003069442 15 16 0.045277019 0.000018578 -0.053203249 16 8 0.000577733 0.000017307 -0.018035311 17 8 0.010631465 0.000003958 0.001635989 18 1 0.001350307 -0.001510986 0.000239664 19 1 0.001351186 0.001510611 0.000240035 ------------------------------------------------------------------- Cartesian Forces: Max 0.053203249 RMS 0.012986450 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= -0.0001200701 Current lowest Hessian eigenvalue = 0.0003975676 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002925 at pt 67 Maximum DWI gradient std dev = 0.001998833 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 2.68626 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725428 0.709131 -0.628873 2 6 0 0.725301 -0.708665 -0.629267 3 6 0 1.827815 -1.408272 -0.103212 4 6 0 2.906011 -0.703868 0.422425 5 6 0 2.906159 0.703348 0.422780 6 6 0 1.828100 1.408244 -0.102478 7 6 0 -0.597772 1.304072 -0.862241 8 6 0 -0.598007 -1.303267 -0.863010 9 1 0 1.819737 -2.496433 -0.087694 10 1 0 3.753060 -1.239274 0.849245 11 1 0 3.753328 1.238359 0.849857 12 1 0 1.820246 2.496398 -0.086405 13 1 0 -0.694893 2.355833 -0.593950 14 1 0 -0.695239 -2.355207 -0.595413 15 16 0 -1.674643 -0.000035 0.247756 16 8 0 -1.384844 -0.000728 1.665162 17 8 0 -3.050094 0.000186 -0.187047 18 1 0 -1.007555 -1.180993 -1.873405 19 1 0 -1.007434 1.182439 -1.872653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417796 0.000000 3 C 2.444375 1.407736 0.000000 4 C 2.802987 2.421069 1.391038 0.000000 5 C 2.421074 2.802985 2.428669 1.407216 0.000000 6 C 1.407742 2.444376 2.816516 2.428669 1.391038 7 C 1.469447 2.419898 3.717043 4.237769 3.780170 8 C 2.419926 1.469466 2.544195 3.780180 4.237799 9 H 3.430164 2.164996 1.088302 2.157198 3.417528 10 H 3.892001 3.410992 2.154600 1.089186 2.161688 11 H 3.410998 3.891999 3.408900 2.161687 1.089186 12 H 2.164999 3.430164 3.904713 3.417528 2.157198 13 H 2.174893 3.377772 4.557781 4.833353 4.090480 14 H 3.377807 2.174898 2.739480 4.090467 4.833379 15 S 2.651741 2.651614 3.791243 4.637702 4.637793 16 O 3.196832 3.196605 3.928041 4.522194 4.522382 17 O 3.866830 3.866734 5.077872 6.028461 6.028539 18 H 2.850378 2.184894 3.350308 4.562289 4.913285 19 H 2.184907 2.850378 4.228633 4.913307 4.562319 6 7 8 9 10 6 C 0.000000 7 C 2.544199 0.000000 8 C 3.717081 2.607339 0.000000 9 H 3.904714 4.570351 2.805395 0.000000 10 H 3.408900 5.322361 4.676290 2.489185 0.000000 11 H 2.154602 4.676289 5.322395 4.308880 2.477633 12 H 1.088301 2.805418 4.570395 4.992831 4.308881 13 H 2.739519 1.089778 3.670259 5.488547 5.898465 14 H 4.557827 3.670289 1.089789 2.569596 4.808295 15 S 3.791453 2.022977 2.022712 4.307577 5.599773 16 O 3.928455 2.951228 2.950826 4.423842 5.347688 17 O 5.078046 2.858301 2.858085 5.473411 6.992358 18 H 4.228624 2.714023 1.097077 3.593428 5.484494 19 H 3.350337 1.097064 2.713991 4.971224 5.994641 11 12 13 14 15 11 H 0.000000 12 H 2.489188 0.000000 13 H 4.808326 2.569685 0.000000 14 H 5.898498 5.488608 4.711041 0.000000 15 S 5.599912 4.307909 2.686726 2.686448 0.000000 16 O 5.347978 4.424502 3.336615 3.336065 1.446728 17 O 6.992482 5.473702 3.355834 3.355590 1.442540 18 H 5.994617 4.971219 3.774109 1.763401 2.517735 19 H 5.484527 3.593457 1.763410 3.774089 2.517846 16 17 18 19 16 O 0.000000 17 O 2.490730 0.000000 18 H 3.749243 2.900164 0.000000 19 H 3.749461 2.900250 2.363432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1975291 0.7226491 0.6708601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2584852943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000142 0.000000 0.000374 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.461002027730E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.67D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.15D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.62D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.74D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.79D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.02D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000691091 0.000215576 0.009003947 2 6 -0.000689354 -0.000223451 0.009002896 3 6 -0.002063583 -0.000263101 -0.004209754 4 6 0.001581419 0.002373495 -0.002002147 5 6 0.001579683 -0.002372782 -0.002003282 6 6 -0.002066735 0.000264176 -0.004209162 7 6 -0.025045959 -0.019604430 0.028319616 8 6 -0.025029271 0.019572191 0.028317942 9 1 0.000000513 -0.000010999 -0.000156436 10 1 -0.000134723 -0.000120334 -0.000030416 11 1 -0.000134889 0.000120481 -0.000030301 12 1 0.000000040 0.000010947 -0.000156179 13 1 -0.002254011 -0.001670931 0.003096746 14 1 -0.002251782 0.001667417 0.003095742 15 16 0.043109112 0.000020190 -0.051563098 16 8 0.001254019 0.000017776 -0.018454002 17 8 0.010727888 0.000004378 0.000926723 18 1 0.001054022 -0.001452137 0.000525239 19 1 0.001054702 0.001451539 0.000525927 ------------------------------------------------------------------- Cartesian Forces: Max 0.051563098 RMS 0.012477250 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 = 0.000002662 at pt 67 Maximum DWI gradient std dev = 0.001789244 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 2.93047 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724891 0.709271 -0.624505 2 6 0 0.724766 -0.708809 -0.624900 3 6 0 1.826879 -1.408445 -0.105152 4 6 0 2.906720 -0.702830 0.421390 5 6 0 2.906868 0.702310 0.421745 6 6 0 1.827162 1.408417 -0.104417 7 6 0 -0.609266 1.295105 -0.848905 8 6 0 -0.609492 -1.294316 -0.849676 9 1 0 1.819791 -2.496550 -0.088660 10 1 0 3.752353 -1.239922 0.848950 11 1 0 3.752620 1.239008 0.849562 12 1 0 1.820297 2.496514 -0.087371 13 1 0 -0.707462 2.346638 -0.576296 14 1 0 -0.707796 -2.346032 -0.577765 15 16 0 -1.667140 -0.000031 0.238697 16 8 0 -1.384266 -0.000721 1.658505 17 8 0 -3.046256 0.000188 -0.186857 18 1 0 -1.002481 -1.189101 -1.870139 19 1 0 -1.002356 1.190543 -1.869382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418081 0.000000 3 C 2.443118 1.405091 0.000000 4 C 2.801482 2.419852 1.393269 0.000000 5 C 2.419857 2.801481 2.428844 1.405140 0.000000 6 C 1.405097 2.443118 2.816862 2.428844 1.393269 7 C 1.474290 2.417745 3.714451 4.238815 3.785386 8 C 2.417776 1.474308 2.550145 3.785394 4.238845 9 H 3.429756 2.163943 1.088253 2.158471 3.416863 10 H 3.890494 3.408900 2.155495 1.089206 2.160929 11 H 3.408906 3.890493 3.410127 2.160929 1.089206 12 H 2.163947 3.429756 3.905005 3.416863 2.158472 13 H 2.175989 3.374818 4.554724 4.832902 4.094298 14 H 3.374856 2.175994 2.743539 4.094283 4.832929 15 S 2.640084 2.639958 3.782860 4.631145 4.631235 16 O 3.188223 3.187999 3.924745 4.520616 4.520802 17 O 3.862110 3.862016 5.073300 6.025125 6.025202 18 H 2.852934 2.182815 3.341940 4.557348 4.910516 19 H 2.182826 2.852933 4.227508 4.910538 4.557375 6 7 8 9 10 6 C 0.000000 7 C 2.550153 0.000000 8 C 3.714493 2.589421 0.000000 9 H 3.905006 4.566720 2.815302 0.000000 10 H 3.410127 5.322855 4.681236 2.488578 0.000000 11 H 2.155497 4.681238 5.322890 4.309348 2.478930 12 H 1.088252 2.815332 4.566769 4.993064 4.309349 13 H 2.743583 1.090725 3.652517 5.484639 5.897854 14 H 4.554773 3.652547 1.090736 2.578871 4.811644 15 S 3.783068 1.994832 1.994580 4.300984 5.592910 16 O 3.925154 2.926926 2.926539 4.421281 5.345638 17 O 5.073472 2.837964 2.837762 5.470079 6.987979 18 H 4.227499 2.714556 1.098569 3.584454 5.477633 19 H 3.341967 1.098557 2.714530 4.972941 5.991974 11 12 13 14 15 11 H 0.000000 12 H 2.488581 0.000000 13 H 4.811679 2.578969 0.000000 14 H 5.897888 5.484706 4.692670 0.000000 15 S 5.593047 4.301311 2.663090 2.662832 0.000000 16 O 5.345925 4.421933 3.310965 3.310437 1.447712 17 O 6.988102 5.470365 3.335783 3.335559 1.443281 18 H 5.991951 4.972937 3.776574 1.759420 2.510547 19 H 5.477665 3.584480 1.759428 3.776560 2.510658 16 17 18 19 16 O 0.000000 17 O 2.483460 0.000000 18 H 3.742904 2.902561 0.000000 19 H 3.743121 2.902648 2.379645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2155063 0.7248458 0.6721944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6222191243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000169 0.000000 0.000419 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.515837563912E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.89D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.95D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.82D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.60D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.50D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001598500 0.000395809 0.009192769 2 6 -0.001596167 -0.000404072 0.009191100 3 6 -0.001821713 -0.000459468 -0.003867388 4 6 0.001370774 0.001940014 -0.002318358 5 6 0.001368981 -0.001939006 -0.002319377 6 6 -0.001825190 0.000460185 -0.003866752 7 6 -0.022797208 -0.017712800 0.027079749 8 6 -0.022779400 0.017679367 0.027074977 9 1 0.000017461 -0.000030205 -0.000182105 10 1 -0.000112666 -0.000107564 -0.000073225 11 1 -0.000112855 0.000107750 -0.000073136 12 1 0.000016961 0.000030151 -0.000181852 13 1 -0.002150362 -0.001548999 0.003083018 14 1 -0.002148167 0.001545417 0.003081940 15 16 0.040087102 0.000021392 -0.048941179 16 8 0.001961090 0.000018036 -0.018504032 17 8 0.010574969 0.000004813 0.000114698 18 1 0.000772228 -0.001401978 0.000754070 19 1 0.000772661 0.001401158 0.000755083 ------------------------------------------------------------------- Cartesian Forces: Max 0.048941179 RMS 0.011746164 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 = 0.000002477 at pt 29 Maximum DWI gradient std dev = 0.001653675 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.17468 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723887 0.709493 -0.619749 2 6 0 0.723762 -0.709036 -0.620145 3 6 0 1.825993 -1.408722 -0.107043 4 6 0 2.907369 -0.701934 0.420121 5 6 0 2.907516 0.701415 0.420475 6 6 0 1.826274 1.408694 -0.106308 7 6 0 -0.620344 1.286590 -0.835372 8 6 0 -0.620561 -1.285819 -0.836146 9 1 0 1.819942 -2.496782 -0.089859 10 1 0 3.751741 -1.240530 0.848348 11 1 0 3.752007 1.239617 0.848961 12 1 0 1.820445 2.496746 -0.088568 13 1 0 -0.720139 2.337645 -0.557582 14 1 0 -0.720460 -2.337061 -0.559058 15 16 0 -1.659759 -0.000027 0.229583 16 8 0 -1.383371 -0.000714 1.651425 17 8 0 -3.042251 0.000189 -0.186985 18 1 0 -0.998661 -1.197538 -1.865386 19 1 0 -0.998535 1.198975 -1.864623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418529 0.000000 3 C 2.442199 1.402764 0.000000 4 C 2.800188 2.418748 1.395288 0.000000 5 C 2.418753 2.800185 2.429124 1.403348 0.000000 6 C 1.402769 2.442199 2.817416 2.429124 1.395288 7 C 1.478679 2.415671 3.712107 4.239723 3.790169 8 C 2.415707 1.478696 2.555840 3.790174 4.239755 9 H 3.429624 2.163065 1.088213 2.159643 3.416389 10 H 3.889190 3.406994 2.156286 1.089232 2.160310 11 H 3.407001 3.889188 3.411330 2.160309 1.089233 12 H 2.163069 3.429624 3.905515 3.416390 2.159644 13 H 2.177143 3.372095 4.552036 4.832572 4.098015 14 H 3.372137 2.177148 2.747826 4.097996 4.832600 15 S 2.628031 2.627908 3.774679 4.624677 4.624765 16 O 3.178547 3.178326 3.921060 4.518658 4.518842 17 O 3.856707 3.856616 5.068651 6.021589 6.021665 18 H 2.855792 2.180826 3.333922 4.552608 4.908095 19 H 2.180834 2.855790 4.226952 4.908115 4.552633 6 7 8 9 10 6 C 0.000000 7 C 2.555853 0.000000 8 C 3.712151 2.572410 0.000000 9 H 3.905516 4.563408 2.824788 0.000000 10 H 3.411331 5.323192 4.685786 2.488021 0.000000 11 H 2.156287 4.685792 5.323229 4.309865 2.480146 12 H 1.088212 2.824827 4.563462 4.993528 4.309865 13 H 2.747875 1.091715 3.635520 5.481100 5.897260 14 H 4.552089 3.635550 1.091726 2.588300 4.814950 15 S 3.774883 1.967205 1.966970 4.294665 5.586237 16 O 3.921464 2.902330 2.901962 4.418556 5.343356 17 O 5.068819 2.817954 2.817767 5.466738 6.983525 18 H 4.226944 2.715685 1.100040 3.575619 5.471062 19 H 3.333946 1.100028 2.715664 4.975160 5.989700 11 12 13 14 15 11 H 0.000000 12 H 2.488024 0.000000 13 H 4.814989 2.588408 0.000000 14 H 5.897296 5.481172 4.674706 0.000000 15 S 5.586372 4.294987 2.639549 2.639311 0.000000 16 O 5.343639 4.419199 3.284434 3.283930 1.448456 17 O 6.983646 5.467019 3.315606 3.315403 1.443889 18 H 5.989678 4.975155 3.779608 1.755677 2.501994 19 H 5.471091 3.575644 1.755684 3.779600 2.502103 16 17 18 19 16 O 0.000000 17 O 2.476214 0.000000 18 H 3.734748 2.903074 0.000000 19 H 3.734962 2.903159 2.396513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2337058 0.7271333 0.6735148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9959991956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000194 0.000000 0.000463 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567002932227E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.62D-04 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.35D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.55D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.12D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.47D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.93D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002346765 0.000488296 0.009297788 2 6 -0.002343807 -0.000496986 0.009295484 3 6 -0.001613588 -0.000615249 -0.003483167 4 6 0.001151932 0.001537640 -0.002622509 5 6 0.001150052 -0.001536322 -0.002623453 6 6 -0.001617468 0.000615579 -0.003482463 7 6 -0.020235288 -0.015338871 0.025377662 8 6 -0.020216790 0.015304977 0.025369764 9 1 0.000030742 -0.000045757 -0.000209147 10 1 -0.000087029 -0.000092040 -0.000123190 11 1 -0.000087242 0.000092274 -0.000123137 12 1 0.000030207 0.000045702 -0.000208901 13 1 -0.001995293 -0.001391113 0.003029901 14 1 -0.001993174 0.001387527 0.003028753 15 16 0.036285177 0.000022039 -0.045415948 16 8 0.002676479 0.000018072 -0.018166593 17 8 0.010168628 0.000005256 -0.000783889 18 1 0.000521534 -0.001367659 0.000920858 19 1 0.000521693 0.001366635 0.000922187 ------------------------------------------------------------------- Cartesian Forces: Max 0.045415948 RMS 0.010815684 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 = 0.000002322 at pt 29 Maximum DWI gradient std dev = 0.001592277 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.41888 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722410 0.709771 -0.614509 2 6 0 0.722287 -0.709318 -0.614907 3 6 0 1.825131 -1.409101 -0.108887 4 6 0 2.907957 -0.701168 0.418565 5 6 0 2.908103 0.700649 0.418919 6 6 0 1.825410 1.409073 -0.108152 7 6 0 -0.630959 1.278722 -0.821635 8 6 0 -0.631165 -1.277970 -0.822414 9 1 0 1.820184 -2.497127 -0.091352 10 1 0 3.751254 -1.241084 0.847331 11 1 0 3.751519 1.240172 0.847944 12 1 0 1.820683 2.497090 -0.090059 13 1 0 -0.732812 2.328972 -0.537581 14 1 0 -0.733119 -2.328412 -0.539064 15 16 0 -1.652555 -0.000022 0.220434 16 8 0 -1.382092 -0.000707 1.643900 17 8 0 -3.038092 0.000192 -0.187520 18 1 0 -0.996002 -1.206618 -1.859245 19 1 0 -0.995876 1.208048 -1.858472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419089 0.000000 3 C 2.441570 1.400719 0.000000 4 C 2.799037 2.417702 1.397100 0.000000 5 C 2.417708 2.799034 2.429496 1.401817 0.000000 6 C 1.400725 2.441569 2.818173 2.429497 1.397101 7 C 1.482637 2.413776 3.710091 4.240517 3.794482 8 C 2.413815 1.482652 2.561192 3.794485 4.240549 9 H 3.429722 2.162347 1.088179 2.160726 3.416097 10 H 3.888021 3.405224 2.156973 1.089265 2.159808 11 H 3.405231 3.888019 3.412498 2.159806 1.089265 12 H 2.162351 3.429722 3.906239 3.416097 2.160726 13 H 2.178395 3.369645 4.549730 4.832305 4.101535 14 H 3.369690 2.178399 2.752241 4.101514 4.832333 15 S 2.615606 2.615487 3.766730 4.618347 4.618434 16 O 3.167668 3.167451 3.916901 4.516261 4.516442 17 O 3.850609 3.850521 5.063914 6.017869 6.017943 18 H 2.859169 2.179037 3.326190 4.548054 4.906091 19 H 2.179043 2.859166 4.227126 4.906110 4.548078 6 7 8 9 10 6 C 0.000000 7 C 2.561210 0.000000 8 C 3.710139 2.556692 0.000000 9 H 3.906239 4.560531 2.833709 0.000000 10 H 3.412499 5.323406 4.689883 2.487529 0.000000 11 H 2.156976 4.689893 5.323444 4.310422 2.481256 12 H 1.088178 2.833756 4.560590 4.994217 4.310423 13 H 2.752295 1.092743 3.619599 5.477969 5.896620 14 H 4.549786 3.619627 1.092754 2.597743 4.818089 15 S 3.766929 1.940297 1.940083 4.288666 5.579819 16 O 3.917299 2.877499 2.877151 4.415629 5.340814 17 O 5.064078 2.798398 2.798229 5.463395 6.979033 18 H 4.227118 2.717868 1.101460 3.566758 5.464721 19 H 3.326212 1.101450 2.717851 4.978074 5.987893 11 12 13 14 15 11 H 0.000000 12 H 2.487533 0.000000 13 H 4.818132 2.597861 0.000000 14 H 5.896657 5.478046 4.657385 0.000000 15 S 5.579952 4.288981 2.616243 2.616028 0.000000 16 O 5.341094 4.416262 3.256966 3.256488 1.448932 17 O 6.979151 5.463670 3.295462 3.295281 1.444347 18 H 5.987872 4.978070 3.783710 1.752258 2.492389 19 H 5.464749 3.566780 1.752264 3.783706 2.492491 16 17 18 19 16 O 0.000000 17 O 2.469096 0.000000 18 H 3.724958 2.901928 0.000000 19 H 3.725166 2.902007 2.414665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2520375 0.7295171 0.6748103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3778999985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000213 0.000000 0.000507 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.613734206440E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.85D-05 Max=5.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.53D-07 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.00D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.50D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002923161 0.000518771 0.009306151 2 6 -0.002919594 -0.000527912 0.009303195 3 6 -0.001439939 -0.000726353 -0.003065081 4 6 0.000938781 0.001178449 -0.002906084 5 6 0.000936775 -0.001176809 -0.002906997 6 6 -0.001444287 0.000726275 -0.003064284 7 6 -0.017423716 -0.012553194 0.023254202 8 6 -0.017405091 0.012519738 0.023243372 9 1 0.000040451 -0.000057240 -0.000235772 10 1 -0.000057814 -0.000074585 -0.000179793 11 1 -0.000058050 0.000074876 -0.000179786 12 1 0.000039873 0.000057182 -0.000235533 13 1 -0.001791403 -0.001202262 0.002936925 14 1 -0.001789408 0.001198741 0.002935717 15 16 0.031787675 0.000021953 -0.041082646 16 8 0.003373380 0.000017869 -0.017424498 17 8 0.009506386 0.000005692 -0.001749573 18 1 0.000314629 -0.001352842 0.001024436 19 1 0.000314514 0.001351653 0.001026050 ------------------------------------------------------------------- Cartesian Forces: Max 0.041082646 RMS 0.009712918 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 = 0.000002163 at pt 29 Maximum DWI gradient std dev = 0.001613758 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 3.66306 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720443 0.710089 -0.608665 2 6 0 0.720323 -0.709642 -0.609064 3 6 0 1.824266 -1.409581 -0.110681 4 6 0 2.908488 -0.700520 0.416650 5 6 0 2.908632 0.700003 0.417003 6 6 0 1.824542 1.409553 -0.109945 7 6 0 -0.641026 1.271759 -0.807691 8 6 0 -0.641220 -1.271028 -0.808478 9 1 0 1.820516 -2.497585 -0.093218 10 1 0 3.750942 -1.241569 0.845741 11 1 0 3.751205 1.240660 0.846354 12 1 0 1.821011 2.497547 -0.091923 13 1 0 -0.745316 2.320781 -0.516004 14 1 0 -0.745608 -2.320247 -0.517497 15 16 0 -1.645614 -0.000017 0.211286 16 8 0 -1.380338 -0.000699 1.635912 17 8 0 -3.033802 0.000195 -0.188589 18 1 0 -0.994368 -1.216769 -1.851793 19 1 0 -0.994244 1.218190 -1.851008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419731 0.000000 3 C 2.441191 1.398924 0.000000 4 C 2.797969 2.416659 1.398708 0.000000 5 C 2.416665 2.797966 2.429948 1.400523 0.000000 6 C 1.398930 2.441190 2.819134 2.429949 1.398709 7 C 1.486164 2.412193 3.708513 4.241220 3.798270 8 C 2.412235 1.486176 2.566074 3.798269 4.241252 9 H 3.430016 2.161772 1.088150 2.161733 3.415976 10 H 3.886925 3.403536 2.157557 1.089303 2.159399 11 H 3.403543 3.886923 3.413619 2.159398 1.089303 12 H 2.161777 3.430017 3.907175 3.415976 2.161734 13 H 2.179763 3.367525 4.547817 4.832018 4.104725 14 H 3.367574 2.179768 2.756640 4.104701 4.832047 15 S 2.602844 2.602730 3.759069 4.612237 4.612322 16 O 3.155412 3.155201 3.912163 4.513356 4.513534 17 O 3.843796 3.843712 5.059087 6.013995 6.014067 18 H 2.863342 2.177548 3.318636 4.543637 4.904576 19 H 2.177552 2.863337 4.228228 4.904594 4.543659 6 7 8 9 10 6 C 0.000000 7 C 2.566098 0.000000 8 C 3.708564 2.542787 0.000000 9 H 3.907175 4.558246 2.841862 0.000000 10 H 3.413620 5.323536 4.693442 2.487120 0.000000 11 H 2.157560 4.693456 5.323575 4.311013 2.482229 12 H 1.088149 2.841919 4.558310 4.995132 4.311014 13 H 2.756699 1.093803 3.605201 5.475298 5.895848 14 H 4.547877 3.605227 1.093814 2.607001 4.820885 15 S 3.759263 1.914401 1.914209 4.283063 5.573761 16 O 3.912554 2.852530 2.852206 4.412459 5.337992 17 O 5.059247 2.779486 2.779338 5.460073 6.974566 18 H 4.228221 2.721722 1.102798 3.557618 5.458505 19 H 3.318655 1.102789 2.721709 4.981935 5.986623 11 12 13 14 15 11 H 0.000000 12 H 2.487123 0.000000 13 H 4.820932 2.607129 0.000000 14 H 5.895887 5.475381 4.641029 0.000000 15 S 5.573891 4.283369 2.593375 2.593185 0.000000 16 O 5.338268 4.413080 3.228508 3.228058 1.449114 17 O 6.974682 5.460341 3.275590 3.275433 1.444633 18 H 5.986604 4.981932 3.789541 1.749255 2.482117 19 H 5.458531 3.557639 1.749259 3.789539 2.482211 16 17 18 19 16 O 0.000000 17 O 2.462265 0.000000 18 H 3.713743 2.899403 0.000000 19 H 3.713942 2.899473 2.434958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2703580 0.7320019 0.6760635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7648010260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000225 0.000000 0.000550 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.655412916678E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.39D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.16D-04 Max=8.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.12D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.04D-07 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.08D-09 Max=7.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003318648 0.000508400 0.009199156 2 6 -0.003314548 -0.000517985 0.009195581 3 6 -0.001296505 -0.000790307 -0.002618856 4 6 0.000746722 0.000869830 -0.003159497 5 6 0.000744567 -0.000867863 -0.003160421 6 6 -0.001301376 0.000789797 -0.002617919 7 6 -0.014438642 -0.009459290 0.020767792 8 6 -0.014420580 0.009427332 0.020754500 9 1 0.000046856 -0.000064302 -0.000259557 10 1 -0.000024784 -0.000056096 -0.000242171 11 1 -0.000025047 0.000056451 -0.000242218 12 1 0.000046224 0.000064243 -0.000259322 13 1 -0.001542595 -0.000989636 0.002802556 14 1 -0.001540774 0.000986265 0.002801299 15 16 0.026711089 0.000020960 -0.036073660 16 8 0.004016977 0.000017404 -0.016266564 17 8 0.008590213 0.000006095 -0.002756580 18 1 0.000160606 -0.001357094 0.001067019 19 1 0.000160247 0.001355799 0.001068863 ------------------------------------------------------------------- Cartesian Forces: Max 0.036073660 RMS 0.008476054 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 = 0.000001970 at pt 33 Maximum DWI gradient std dev = 0.001733580 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 3.90721 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717957 0.710438 -0.602066 2 6 0 0.717840 -0.709998 -0.602468 3 6 0 1.823367 -1.410164 -0.112411 4 6 0 2.908974 -0.699980 0.414276 5 6 0 2.909116 0.699464 0.414628 6 6 0 1.823639 1.410135 -0.111674 7 6 0 -0.650408 1.266058 -0.793557 8 6 0 -0.650589 -1.265349 -0.794355 9 1 0 1.820941 -2.498155 -0.095547 10 1 0 3.750887 -1.241967 0.843350 11 1 0 3.751148 1.241061 0.843962 12 1 0 1.821430 2.498117 -0.094250 13 1 0 -0.757380 2.313298 -0.492516 14 1 0 -0.757657 -2.312792 -0.494020 15 16 0 -1.639072 -0.000012 0.202197 16 8 0 -1.377992 -0.000689 1.627464 17 8 0 -3.029432 0.000198 -0.190373 18 1 0 -0.993562 -1.228560 -1.843092 19 1 0 -0.993442 1.229970 -1.842290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420436 0.000000 3 C 2.441033 1.397347 0.000000 4 C 2.796924 2.415561 1.400108 0.000000 5 C 2.415567 2.796920 2.430463 1.399444 0.000000 6 C 1.397353 2.441032 2.820299 2.430465 1.400110 7 C 1.489229 2.411103 3.707517 4.241858 3.801440 8 C 2.411147 1.489239 2.570307 3.801437 4.241890 9 H 3.430481 2.161320 1.088124 2.162676 3.416017 10 H 3.885843 3.401876 2.158032 1.089345 2.159059 11 H 3.401883 3.885840 3.414672 2.159057 1.089345 12 H 2.161325 3.430481 3.908324 3.416017 2.162677 13 H 2.181234 3.365811 4.546306 4.831590 4.107379 14 H 3.365862 2.181238 2.760806 4.107353 4.831620 15 S 2.589819 2.589710 3.751799 4.606480 4.606562 16 O 3.141577 3.141373 3.906723 4.509868 4.510042 17 O 3.836255 3.836176 5.054192 6.010035 6.010104 18 H 2.868650 2.176454 3.311091 4.539261 4.903618 19 H 2.176455 2.868645 4.230509 4.903636 4.539282 6 7 8 9 10 6 C 0.000000 7 C 2.570337 0.000000 8 C 3.707570 2.531408 0.000000 9 H 3.908324 4.556762 2.848965 0.000000 10 H 3.414674 5.323631 4.696341 2.486811 0.000000 11 H 2.158036 4.696359 5.323671 4.311626 2.483028 12 H 1.088124 2.849031 4.556831 4.996272 4.311627 13 H 2.760870 1.094888 3.592941 5.473152 5.894821 14 H 4.546369 3.592965 1.094898 2.615780 4.823090 15 S 3.751986 1.889952 1.889787 4.277974 5.568231 16 O 3.907105 2.827609 2.827311 4.408999 5.334886 17 O 5.054347 2.761520 2.761394 5.456819 6.970243 18 H 4.230502 2.728076 1.104008 3.547846 5.452243 19 H 3.311109 1.104000 2.728064 4.987061 5.985967 11 12 13 14 15 11 H 0.000000 12 H 2.486814 0.000000 13 H 4.823141 2.615919 0.000000 14 H 5.894862 5.473240 4.626090 0.000000 15 S 5.568357 4.278271 2.571266 2.571102 0.000000 16 O 5.335157 4.409607 3.199064 3.198645 1.448982 17 O 6.970356 5.457078 3.256369 3.256238 1.444719 18 H 5.985947 4.987058 3.797973 1.746770 2.471684 19 H 5.452267 3.547865 1.746773 3.797972 2.471765 16 17 18 19 16 O 0.000000 17 O 2.455970 0.000000 18 H 3.701379 2.895875 0.000000 19 H 3.701567 2.895932 2.458530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2884300 0.7345858 0.6772455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1513417706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000225 0.000000 0.000592 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691634904317E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.97D-04 Max=7.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.24D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.64D-07 Max=7.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.62D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.68D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003525341 0.000472966 0.008953124 2 6 -0.003520850 -0.000482920 0.008949004 3 6 -0.001174542 -0.000805588 -0.002150145 4 6 0.000594171 0.000615623 -0.003371344 5 6 0.000591837 -0.000613338 -0.003372302 6 6 -0.001179952 0.000804641 -0.002149023 7 6 -0.011386581 -0.006217151 0.018011304 8 6 -0.011369912 0.006187879 0.017996336 9 1 0.000050244 -0.000066648 -0.000277187 10 1 0.000012294 -0.000037586 -0.000308721 11 1 0.000012006 0.000038012 -0.000308824 12 1 0.000049549 0.000066582 -0.000276953 13 1 -0.001256122 -0.000764110 0.002624780 14 1 -0.001254529 0.000760976 0.002623500 15 16 0.021235819 0.000018897 -0.030587078 16 8 0.004558972 0.000016649 -0.014699556 17 8 0.007434399 0.000006428 -0.003767459 18 1 0.000064539 -0.001374795 0.001054273 19 1 0.000063997 0.001373481 0.001056271 ------------------------------------------------------------------- Cartesian Forces: Max 0.030587078 RMS 0.007162884 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 = 0.000001717 at pt 33 Maximum DWI gradient std dev = 0.001971024 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24408 NET REACTION COORDINATE UP TO THIS POINT = 4.15128 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714922 0.710812 -0.594554 2 6 0 0.714809 -0.710381 -0.594960 3 6 0 1.822408 -1.410845 -0.114044 4 6 0 2.909442 -0.699535 0.411312 5 6 0 2.909582 0.699022 0.411663 6 6 0 1.822675 1.410816 -0.113306 7 6 0 -0.658889 1.262085 -0.779298 8 6 0 -0.659057 -1.261400 -0.780109 9 1 0 1.821464 -2.498833 -0.098427 10 1 0 3.751223 -1.242253 0.839835 11 1 0 3.751481 1.241352 0.840446 12 1 0 1.821946 2.498794 -0.097128 13 1 0 -0.768563 2.306834 -0.466800 14 1 0 -0.768826 -2.306359 -0.468318 15 16 0 -1.633139 -0.000006 0.193270 16 8 0 -1.374923 -0.000679 1.618616 17 8 0 -3.025085 0.000202 -0.193120 18 1 0 -0.993292 -1.242693 -1.833213 19 1 0 -0.993179 1.244090 -1.832391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421193 0.000000 3 C 2.441074 1.395960 0.000000 4 C 2.795848 2.414356 1.401287 0.000000 5 C 2.414362 2.795843 2.431019 1.398557 0.000000 6 C 1.395966 2.441072 2.821661 2.431022 1.401289 7 C 1.491774 2.410736 3.707284 4.242463 3.803868 8 C 2.410782 1.491781 2.573644 3.803861 4.242495 9 H 3.431093 2.160970 1.088100 2.163562 3.416206 10 H 3.884721 3.400196 2.158388 1.089390 2.158758 11 H 3.400204 3.884717 3.415629 2.158756 1.089390 12 H 2.160976 3.431093 3.909676 3.416207 2.163562 13 H 2.182736 3.364581 4.545185 4.830845 4.109199 14 H 3.364634 2.182740 2.764407 4.109171 4.830876 15 S 2.576688 2.576587 3.745092 4.601296 4.601375 16 O 3.125987 3.125792 3.900462 4.505748 4.505919 17 O 3.828024 3.827951 5.049306 6.006128 6.006195 18 H 2.875492 2.175830 3.303329 4.534782 4.903280 19 H 2.175830 2.875485 4.234256 4.903298 4.534801 6 7 8 9 10 6 C 0.000000 7 C 2.573679 0.000000 8 C 3.707338 2.523485 0.000000 9 H 3.909677 4.556341 2.854631 0.000000 10 H 3.415633 5.323757 4.698421 2.486624 0.000000 11 H 2.158391 4.698442 5.323797 4.312242 2.483605 12 H 1.088099 2.854706 4.556413 4.997627 4.312243 13 H 2.764475 1.095985 3.583636 5.471597 5.893368 14 H 4.545250 3.583655 1.095994 2.623637 4.824358 15 S 3.745272 1.867599 1.867462 4.273582 5.563504 16 O 3.900834 2.803082 2.802813 4.405213 5.331546 17 O 5.049453 2.744965 2.744864 5.453731 6.966278 18 H 4.234248 2.737969 1.105030 3.536979 5.445696 19 H 3.303344 1.105024 2.737958 4.993828 5.985987 11 12 13 14 15 11 H 0.000000 12 H 2.486626 0.000000 13 H 4.824411 2.623785 0.000000 14 H 5.893411 5.471689 4.613193 0.000000 15 S 5.563627 4.273868 2.550430 2.550294 0.000000 16 O 5.331811 4.405805 3.168793 3.168408 1.448547 17 O 6.966387 5.453979 3.238416 3.238311 1.444579 18 H 5.985967 4.993825 3.810082 1.744909 2.461769 19 H 5.445719 3.536997 1.744911 3.810081 2.461834 16 17 18 19 16 O 0.000000 17 O 2.450596 0.000000 18 H 3.688274 2.891864 0.000000 19 H 3.688445 2.891904 2.486784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3058652 0.7372486 0.6783091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5282622286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722313145716E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.80D-04 Max=7.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.59D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003537223 0.000422620 0.008543259 2 6 -0.003532560 -0.000432790 0.008538772 3 6 -0.001060755 -0.000771901 -0.001667982 4 6 0.000503140 0.000416532 -0.003528279 5 6 0.000500628 -0.000413948 -0.003529265 6 6 -0.001066647 0.000770534 -0.001666610 7 6 -0.008424152 -0.003069866 0.015133393 8 6 -0.008409744 0.003044450 0.015117843 9 1 0.000050779 -0.000064067 -0.000284204 10 1 0.000053239 -0.000020287 -0.000376403 11 1 0.000052927 0.000020787 -0.000376559 12 1 0.000050014 0.000063995 -0.000283962 13 1 -0.000946211 -0.000542310 0.002403079 14 1 -0.000944897 0.000539499 0.002401805 15 16 0.015647889 0.000015759 -0.024921567 16 8 0.004931422 0.000015590 -0.012772393 17 8 0.006081162 0.000006631 -0.004725359 18 1 0.000025812 -0.001393451 0.000996189 19 1 0.000025177 0.001392224 0.000998242 ------------------------------------------------------------------- Cartesian Forces: Max 0.024921567 RMS 0.005859356 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 = 0.000001364 at pt 33 Maximum DWI gradient std dev = 0.002338928 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 4.39525 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711349 0.711204 -0.586021 2 6 0 0.711240 -0.710784 -0.586432 3 6 0 1.821375 -1.411609 -0.115512 4 6 0 2.909956 -0.699177 0.407613 5 6 0 2.910094 0.698666 0.407963 6 6 0 1.821636 1.411578 -0.114772 7 6 0 -0.666174 1.260356 -0.765068 8 6 0 -0.666329 -1.259694 -0.765895 9 1 0 1.822087 -2.499598 -0.101886 10 1 0 3.752154 -1.242402 0.834785 11 1 0 3.752408 1.241508 0.835393 12 1 0 1.822559 2.499559 -0.100584 13 1 0 -0.778212 2.301766 -0.438758 14 1 0 -0.778460 -2.301323 -0.440291 15 16 0 -1.628119 -0.000001 0.184686 16 8 0 -1.371032 -0.000667 1.609554 17 8 0 -3.020947 0.000207 -0.197126 18 1 0 -0.993142 -1.259860 -1.822291 19 1 0 -0.993036 1.261244 -1.821445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421988 0.000000 3 C 2.441285 1.394748 0.000000 4 C 2.794702 2.413009 1.402222 0.000000 5 C 2.413016 2.794697 2.431583 1.397843 0.000000 6 C 1.394754 2.441283 2.823186 2.431586 1.402225 7 C 1.493718 2.411342 3.707994 4.243072 3.805416 8 C 2.411388 1.493722 2.575800 3.805406 4.243102 9 H 3.431819 2.160699 1.088075 2.164386 3.416519 10 H 3.883525 3.398475 2.158611 1.089434 2.158469 11 H 3.398483 3.883521 3.416451 2.158466 1.089434 12 H 2.160706 3.431819 3.911197 3.416520 2.164387 13 H 2.184116 3.363886 4.544391 4.829553 4.109801 14 H 3.363939 2.184120 2.766987 4.109773 4.829586 15 S 2.563769 2.563676 3.739220 4.597028 4.597104 16 O 3.108636 3.108452 3.893337 4.501049 4.501214 17 O 3.819265 3.819200 5.044598 6.002538 6.002601 18 H 2.884223 2.175718 3.295092 4.530013 4.903581 19 H 2.175717 2.884217 4.239724 4.903601 4.530031 6 7 8 9 10 6 C 0.000000 7 C 2.575840 0.000000 8 C 3.708049 2.520050 0.000000 9 H 3.911197 4.557248 2.858406 0.000000 10 H 3.416455 5.323997 4.699517 2.486575 0.000000 11 H 2.158615 4.699542 5.324037 4.312831 2.483910 12 H 1.088074 2.858488 4.557322 4.999158 4.312833 13 H 2.767058 1.097071 3.578203 5.470661 5.891286 14 H 4.544458 3.578218 1.097079 2.629957 4.824272 15 S 3.739390 1.848207 1.848099 4.270133 5.559993 16 O 3.893696 2.779538 2.779300 4.401101 5.328152 17 O 5.044736 2.730474 2.730399 5.450970 6.963032 18 H 4.239714 2.752475 1.105794 3.524522 5.438583 19 H 3.295104 1.105791 2.752463 5.002573 5.986704 11 12 13 14 15 11 H 0.000000 12 H 2.486577 0.000000 13 H 4.824326 2.630112 0.000000 14 H 5.891331 5.470756 4.603089 0.000000 15 S 5.560111 4.270404 2.531631 2.531522 0.000000 16 O 5.328411 4.401673 3.138187 3.137837 1.447875 17 O 6.963136 5.451204 3.222642 3.222564 1.444213 18 H 5.986683 5.002567 3.826949 1.743748 2.453242 19 H 5.438605 3.524537 1.743748 3.826945 2.453289 16 17 18 19 16 O 0.000000 17 O 2.446694 0.000000 18 H 3.675041 2.888066 0.000000 19 H 3.675194 2.888087 2.521104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3220874 0.7399300 0.6791824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8808316316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000162 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747781821628E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.22D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.97D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003356915 0.000362888 0.007955523 2 6 -0.003352369 -0.000373013 0.007950948 3 6 -0.000938387 -0.000692224 -0.001189756 4 6 0.000496789 0.000270061 -0.003616969 5 6 0.000494144 -0.000267227 -0.003617928 6 6 -0.000944605 0.000690496 -0.001188088 7 6 -0.005764280 -0.000347489 0.012350880 8 6 -0.005752846 0.000326785 0.012336015 9 1 0.000048436 -0.000056700 -0.000275350 10 1 0.000096652 -0.000005654 -0.000439941 11 1 0.000096319 0.000006220 -0.000440134 12 1 0.000047606 0.000056620 -0.000275088 13 1 -0.000638511 -0.000347057 0.002142633 14 1 -0.000637519 0.000344632 0.002141404 15 16 0.010365622 0.000011824 -0.019491325 16 8 0.005046604 0.000014237 -0.010612525 17 8 0.004623825 0.000006631 -0.005548268 18 1 0.000035028 -0.001393042 0.000907987 19 1 0.000034406 0.001392011 0.000909982 ------------------------------------------------------------------- Cartesian Forces: Max 0.019491325 RMS 0.004677057 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 = 0.000000912 at pt 33 Maximum DWI gradient std dev = 0.002828146 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24381 NET REACTION COORDINATE UP TO THIS POINT = 4.63906 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707347 0.711598 -0.576524 2 6 0 0.707244 -0.711190 -0.576940 3 6 0 1.820294 -1.412413 -0.116708 4 6 0 2.910637 -0.698894 0.403067 5 6 0 2.910771 0.698387 0.403416 6 6 0 1.820548 1.412380 -0.115966 7 6 0 -0.671970 1.261207 -0.751119 8 6 0 -0.672113 -1.260569 -0.751963 9 1 0 1.822789 -2.500404 -0.105795 10 1 0 3.753940 -1.242400 0.827800 11 1 0 3.754189 1.241515 0.828406 12 1 0 1.823248 2.500364 -0.104489 13 1 0 -0.785585 2.298386 -0.408779 14 1 0 -0.785821 -2.297976 -0.410330 15 16 0 -1.624352 0.000004 0.176694 16 8 0 -1.366367 -0.000655 1.600624 17 8 0 -3.017293 0.000214 -0.202651 18 1 0 -0.992612 -1.280371 -1.810576 19 1 0 -0.992515 1.281742 -1.809702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422788 0.000000 3 C 2.441619 1.393703 0.000000 4 C 2.793487 2.411535 1.402898 0.000000 5 C 2.411542 2.793481 2.432107 1.397282 0.000000 6 C 1.393709 2.441616 2.824793 2.432112 1.402901 7 C 1.495016 2.413074 3.709731 4.243727 3.806015 8 C 2.413116 1.495017 2.576568 3.806004 4.243756 9 H 3.432602 2.160487 1.088049 2.165131 3.416909 10 H 3.882262 3.396738 2.158700 1.089475 2.158168 11 H 3.396746 3.882257 3.417092 2.158166 1.089475 12 H 2.160494 3.432602 3.912797 3.416911 2.165131 13 H 2.185150 3.363683 4.543780 4.827508 4.108857 14 H 3.363734 2.185153 2.768081 4.108830 4.827543 15 S 2.551574 2.551491 3.734514 4.594108 4.594179 16 O 3.089915 3.089743 3.885499 4.496048 4.496207 17 O 3.810353 3.810297 5.040352 5.999666 5.999725 18 H 2.894941 2.176082 3.286193 4.524785 4.904451 19 H 2.176080 2.894937 4.246952 4.904473 4.524802 6 7 8 9 10 6 C 0.000000 7 C 2.576610 0.000000 8 C 3.709785 2.521776 0.000000 9 H 3.912798 4.559604 2.859941 0.000000 10 H 3.417097 5.324445 4.699567 2.486668 0.000000 11 H 2.158703 4.699592 5.324484 4.313350 2.483915 12 H 1.088048 2.860027 4.559678 5.000768 4.313353 13 H 2.768153 1.098109 3.577263 5.470265 5.888427 14 H 4.543847 3.577274 1.098115 2.634116 4.822514 15 S 3.734674 1.832622 1.832541 4.267860 5.558195 16 O 3.885843 2.757749 2.757542 4.396742 5.325104 17 O 5.040479 2.718724 2.718673 5.448749 6.960999 18 H 4.246937 2.772162 1.106243 3.510163 5.430674 19 H 3.286203 1.106241 2.772150 5.013369 5.988033 11 12 13 14 15 11 H 0.000000 12 H 2.486669 0.000000 13 H 4.822567 2.634274 0.000000 14 H 5.888476 5.470361 4.596362 0.000000 15 S 5.558307 4.268116 2.515724 2.515640 0.000000 16 O 5.325354 4.397289 3.108150 3.107838 1.447112 17 O 6.961097 5.448965 3.210078 3.210027 1.443671 18 H 5.988008 5.013358 3.849077 1.743265 2.446978 19 H 5.430693 3.510173 1.743264 3.849071 2.447007 16 17 18 19 16 O 0.000000 17 O 2.444863 0.000000 18 H 3.662466 2.885248 0.000000 19 H 3.662599 2.885248 2.562113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3364518 0.7425115 0.6797770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1904604765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.000085 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768793610287E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.76D-06 Max=9.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.68D-09 Max=6.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003010027 0.000297459 0.007208022 2 6 -0.003005899 -0.000307192 0.007203727 3 6 -0.000791515 -0.000576550 -0.000743876 4 6 0.000589479 0.000169838 -0.003630556 5 6 0.000586792 -0.000166832 -0.003631376 6 6 -0.000797783 0.000574577 -0.000741889 7 6 -0.003628311 0.001614741 0.009911018 8 6 -0.003620117 -0.001630570 0.009897950 9 1 0.000043262 -0.000045649 -0.000246652 10 1 0.000139135 0.000004962 -0.000491994 11 1 0.000138793 -0.000004351 -0.000492201 12 1 0.000042390 0.000045563 -0.000246359 13 1 -0.000369393 -0.000201226 0.001859331 14 1 -0.000368727 0.000199197 0.001858191 15 16 0.005872788 0.000007768 -0.014749881 16 8 0.004819185 0.000012665 -0.008441319 17 8 0.003216460 0.000006360 -0.006140873 18 1 0.000072000 -0.001350891 0.000808450 19 1 0.000071489 0.001350131 0.000810287 ------------------------------------------------------------------- Cartesian Forces: Max 0.014749881 RMS 0.003716902 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 = 0.000000450 at pt 33 Maximum DWI gradient std dev = 0.003431369 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24371 NET REACTION COORDINATE UP TO THIS POINT = 4.88277 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703153 0.711968 -0.566333 2 6 0 0.703056 -0.711575 -0.566755 3 6 0 1.819243 -1.413192 -0.117519 4 6 0 2.911666 -0.698675 0.397643 5 6 0 2.911796 0.698172 0.397992 6 6 0 1.819487 1.413156 -0.116774 7 6 0 -0.676186 1.264468 -0.737674 8 6 0 -0.676319 -1.263850 -0.738537 9 1 0 1.823523 -2.501177 -0.109791 10 1 0 3.756825 -1.242264 0.818658 11 1 0 3.757068 1.241390 0.819260 12 1 0 1.823967 2.501135 -0.108479 13 1 0 -0.790270 2.296642 -0.377769 14 1 0 -0.790498 -2.296266 -0.379340 15 16 0 -1.622058 0.000007 0.169508 16 8 0 -1.361244 -0.000641 1.592239 17 8 0 -3.014382 0.000220 -0.209784 18 1 0 -0.991298 -1.303752 -1.798379 19 1 0 -0.991210 1.305113 -1.797475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423543 0.000000 3 C 2.442007 1.392823 0.000000 4 C 2.792256 2.410019 1.403323 0.000000 5 C 2.410024 2.792250 2.432547 1.396847 0.000000 6 C 1.392828 2.442004 2.826348 2.432552 1.403326 7 C 1.495724 2.415837 3.712361 4.244475 3.805791 8 C 2.415876 1.495725 2.576004 3.805781 4.244503 9 H 3.433360 2.160310 1.088021 2.165770 3.417312 10 H 3.880997 3.395071 2.158672 1.089512 2.157852 11 H 3.395077 3.880992 3.417532 2.157850 1.089512 12 H 2.160317 3.433360 3.914340 3.417314 2.165770 13 H 2.185649 3.363794 4.543145 4.824679 4.106362 14 H 3.363842 2.185651 2.767511 4.106339 4.824716 15 S 2.540660 2.540587 3.731229 4.592914 4.592981 16 O 3.070664 3.070507 3.877380 4.491333 4.491486 17 O 3.801813 3.801766 5.036882 5.997956 5.998010 18 H 2.907272 2.176789 3.276646 4.519045 4.905700 19 H 2.176786 2.907273 4.255594 4.905727 4.519061 6 7 8 9 10 6 C 0.000000 7 C 2.576046 0.000000 8 C 3.712412 2.528319 0.000000 9 H 3.914341 4.563208 2.859285 0.000000 10 H 3.417538 5.325173 4.698732 2.486873 0.000000 11 H 2.158676 4.698757 5.325211 4.313761 2.483654 12 H 1.088020 2.859370 4.563279 5.002312 4.313764 13 H 2.767581 1.099059 3.580537 5.470174 5.884843 14 H 4.543212 3.580544 1.099064 2.635858 4.819156 15 S 3.731378 1.821130 1.821072 4.266844 5.558508 16 O 3.877706 2.738303 2.738126 4.392304 5.323034 17 O 5.036996 2.710009 2.709980 5.447230 6.960654 18 H 4.255573 2.796453 1.106377 3.494049 5.421931 19 H 3.276652 1.106377 2.796441 5.025818 5.989751 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 4.819203 2.636014 0.000000 14 H 5.884896 5.470269 4.592909 0.000000 15 S 5.558615 4.267083 2.503181 2.503118 0.000000 16 O 5.323275 4.392823 3.079684 3.079411 1.446440 17 O 6.960745 5.447426 3.201319 3.201291 1.443063 18 H 5.989722 5.025798 3.875744 1.743294 2.443404 19 H 5.421946 3.494051 1.743294 3.875736 2.443418 16 17 18 19 16 O 0.000000 17 O 2.445435 0.000000 18 H 3.651198 2.883894 0.000000 19 H 3.651313 2.883875 2.608866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3486200 0.7448371 0.6800198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4427735904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000013 0.000000 0.000656 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786290721613E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.19D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002553269 0.000231873 0.006364167 2 6 -0.002549791 -0.000240870 0.006360498 3 6 -0.000613271 -0.000442975 -0.000362415 4 6 0.000771901 0.000105833 -0.003576630 5 6 0.000769299 -0.000102766 -0.003577177 6 6 -0.000619258 0.000440926 -0.000360138 7 6 -0.002129219 0.002661977 0.007976331 8 6 -0.002123950 -0.002673584 0.007965672 9 1 0.000036028 -0.000033243 -0.000199071 10 1 0.000175998 0.000011028 -0.000525979 11 1 0.000175656 -0.000010402 -0.000526155 12 1 0.000035154 0.000033153 -0.000198738 13 1 -0.000170993 -0.000114322 0.001578008 14 1 -0.000170615 0.000112644 0.001577001 15 16 0.002501975 0.000004408 -0.010986783 16 8 0.004215404 0.000011003 -0.006499433 17 8 0.002026170 0.000005806 -0.006437844 18 1 0.000111566 -0.001254498 0.000713534 19 1 0.000111216 0.001254010 0.000715152 ------------------------------------------------------------------- Cartesian Forces: Max 0.010986783 RMS 0.003006245 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 = 0.000000115 at pt 32 Maximum DWI gradient std dev = 0.004174742 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 5.12655 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699044 0.712293 -0.555794 2 6 0 0.698953 -0.711915 -0.556222 3 6 0 1.818340 -1.413880 -0.117878 4 6 0 2.913265 -0.698503 0.391367 5 6 0 2.913391 0.698006 0.391715 6 6 0 1.818574 1.413840 -0.117129 7 6 0 -0.679034 1.269432 -0.724753 8 6 0 -0.679159 -1.268832 -0.725632 9 1 0 1.824233 -2.501849 -0.113368 10 1 0 3.760974 -1.242043 0.807364 11 1 0 3.761210 1.241182 0.807964 12 1 0 1.824658 2.501804 -0.112049 13 1 0 -0.792511 2.296064 -0.346688 14 1 0 -0.792733 -2.295719 -0.348280 15 16 0 -1.621206 0.000010 0.163183 16 8 0 -1.356222 -0.000628 1.584669 17 8 0 -3.012319 0.000228 -0.218419 18 1 0 -0.989081 -1.328861 -1.785904 19 1 0 -0.988998 1.330216 -1.784970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424208 0.000000 3 C 2.442377 1.392095 0.000000 4 C 2.791099 2.408585 1.403551 0.000000 5 C 2.408590 2.791092 2.432876 1.396509 0.000000 6 C 1.392100 2.442373 2.827720 2.432881 1.403554 7 C 1.496011 2.419294 3.715554 4.245363 3.805068 8 C 2.419328 1.496011 2.574472 3.805059 4.245389 9 H 3.434021 2.160148 1.087994 2.166288 3.417666 10 H 3.879825 3.393579 2.158571 1.089541 2.157534 11 H 3.393584 3.879820 3.417789 2.157531 1.089541 12 H 2.160154 3.434020 3.915693 3.417669 2.166288 13 H 2.185588 3.363972 4.542310 4.821300 4.102772 14 H 3.364016 2.185590 2.765579 4.102755 4.821342 15 S 2.531371 2.531307 3.729418 4.593628 4.593691 16 O 3.051878 3.051735 3.869599 4.487708 4.487853 17 O 3.794084 3.794047 5.034389 5.997717 5.997766 18 H 2.920488 2.177659 3.266673 4.512889 4.907087 19 H 2.177657 2.920496 4.265021 4.907118 4.512902 6 7 8 9 10 6 C 0.000000 7 C 2.574510 0.000000 8 C 3.715599 2.538265 0.000000 9 H 3.915694 4.567570 2.856951 0.000000 10 H 3.417795 5.326214 4.697401 2.487132 0.000000 11 H 2.158574 4.697423 5.326252 4.314048 2.483225 12 H 1.087993 2.857030 4.567634 5.003653 4.314050 13 H 2.765643 1.099901 3.586772 5.470078 5.880839 14 H 4.542376 3.586777 1.099905 2.635561 4.814768 15 S 3.729555 1.813161 1.813120 4.266946 5.561073 16 O 3.869905 2.721225 2.721075 4.388021 5.322688 17 O 5.034490 2.703974 2.703963 5.446435 6.962253 18 H 4.264991 2.823704 1.106269 3.476782 5.412541 19 H 3.266673 1.106270 2.823694 5.039171 5.991573 11 12 13 14 15 11 H 0.000000 12 H 2.487132 0.000000 13 H 4.814807 2.635709 0.000000 14 H 5.880898 5.470171 4.591784 0.000000 15 S 5.561174 4.267167 2.493706 2.493659 0.000000 16 O 5.322919 4.388510 3.053310 3.053074 1.445974 17 O 6.962336 5.446609 3.196070 3.196060 1.442503 18 H 5.991539 5.039139 3.905134 1.743597 2.442216 19 H 5.412551 3.476773 1.743596 3.905125 2.442220 16 17 18 19 16 O 0.000000 17 O 2.448220 0.000000 18 H 3.641395 2.883918 0.000000 19 H 3.641493 2.883883 2.659077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3588536 0.7467732 0.6798815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6355328996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000111 0.000000 0.000628 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801074698061E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002056919 0.000173644 0.005510529 2 6 -0.002054188 -0.000181662 0.005507655 3 6 -0.000410463 -0.000311401 -0.000065738 4 6 0.001008275 0.000066852 -0.003475958 5 6 0.001005871 -0.000063841 -0.003476122 6 6 -0.000415885 0.000309437 -0.000063253 7 6 -0.001200116 0.002925543 0.006536262 8 6 -0.001197054 -0.002934025 0.006528058 9 1 0.000028565 -0.000021980 -0.000140017 10 1 0.000203697 0.000013232 -0.000539951 11 1 0.000203369 -0.000012625 -0.000540061 12 1 0.000027738 0.000021887 -0.000139649 13 1 -0.000051045 -0.000076376 0.001319846 14 1 -0.000050880 0.000074984 0.001319006 15 16 0.000256482 0.000002201 -0.008186370 16 8 0.003283771 0.000009381 -0.004911887 17 8 0.001145397 0.000005034 -0.006444214 18 1 0.000136788 -0.001111227 0.000630246 19 1 0.000136595 0.001110941 0.000631619 ------------------------------------------------------------------- Cartesian Forces: Max 0.008186370 RMS 0.002490963 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 = 0.000000051 at pt 73 Maximum DWI gradient std dev = 0.004995340 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24391 NET REACTION COORDINATE UP TO THIS POINT = 5.37046 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695249 0.712565 -0.545156 2 6 0 0.695162 -0.712202 -0.545589 3 6 0 1.817712 -1.414433 -0.117777 4 6 0 2.915650 -0.698363 0.384244 5 6 0 2.915771 0.697872 0.384592 6 6 0 1.817935 1.414389 -0.117022 7 6 0 -0.680881 1.275225 -0.712195 8 6 0 -0.681002 -1.274641 -0.713089 9 1 0 1.824898 -2.502379 -0.116065 10 1 0 3.766475 -1.241797 0.794032 11 1 0 3.766702 1.240950 0.794630 12 1 0 1.825303 2.502332 -0.114736 13 1 0 -0.793011 2.296012 -0.316167 14 1 0 -0.793230 -2.295697 -0.317779 15 16 0 -1.621596 0.000011 0.157645 16 8 0 -1.351984 -0.000614 1.578000 17 8 0 -3.011032 0.000235 -0.228364 18 1 0 -0.986088 -1.354411 -1.773204 19 1 0 -0.986010 1.355761 -1.772241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424767 0.000000 3 C 2.442682 1.391499 0.000000 4 C 2.790105 2.407353 1.403655 0.000000 5 C 2.407357 2.790099 2.433093 1.396236 0.000000 6 C 1.391503 2.442678 2.828821 2.433098 1.403658 7 C 1.496069 2.423040 3.718946 4.246442 3.804233 8 C 2.423067 1.496068 2.572452 3.804227 4.246467 9 H 3.434543 2.159983 1.087971 2.166684 3.417933 10 H 3.878838 3.392346 2.158442 1.089563 2.157233 11 H 3.392351 3.878834 3.417910 2.157230 1.089564 12 H 2.159988 3.434542 3.916773 3.417936 2.166684 13 H 2.185099 3.364022 4.541215 4.817782 4.098802 14 H 3.364062 2.185101 2.762906 4.098793 4.817829 15 S 2.523774 2.523719 3.728988 4.596268 4.596327 16 O 3.034400 3.034271 3.862838 4.486047 4.486184 17 O 3.787386 3.787357 5.032920 5.999074 5.999118 18 H 2.933835 2.178548 3.256584 4.506500 4.908406 19 H 2.178547 2.933852 4.274585 4.908442 4.506511 6 7 8 9 10 6 C 0.000000 7 C 2.572485 0.000000 8 C 3.718987 2.549866 0.000000 9 H 3.916774 4.572154 2.853649 0.000000 10 H 3.417915 5.327578 4.696013 2.487381 0.000000 11 H 2.158445 4.696030 5.327615 4.314218 2.482747 12 H 1.087970 2.853718 4.572211 5.004710 4.314221 13 H 2.762962 1.100643 3.594392 5.469738 5.876865 14 H 4.541281 3.594395 1.100646 2.634009 4.810170 15 S 3.729113 1.807688 1.807659 4.267926 5.565823 16 O 3.863124 2.706130 2.706002 4.384206 5.324825 17 O 5.033007 2.699870 2.699872 5.446274 6.965812 18 H 4.274545 2.851995 1.106022 3.459130 5.402799 19 H 3.256577 1.106023 2.851990 5.052659 5.993260 11 12 13 14 15 11 H 0.000000 12 H 2.487380 0.000000 13 H 4.810199 2.634144 0.000000 14 H 5.876931 5.469829 4.591709 0.000000 15 S 5.565918 4.268128 2.486498 2.486462 0.000000 16 O 5.325045 4.384661 3.028995 3.028794 1.445718 17 O 6.965887 5.446425 3.193418 3.193422 1.442059 18 H 5.993220 5.052613 3.935202 1.743983 2.442643 19 H 5.402803 3.459108 1.743982 3.935197 2.442640 16 17 18 19 16 O 0.000000 17 O 2.452630 0.000000 18 H 3.632797 2.884786 0.000000 19 H 3.632879 2.884740 2.710172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3678015 0.7482351 0.6793655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7757989710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000192 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813682341545E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001577771 0.000127880 0.004718985 2 6 -0.001575733 -0.000134813 0.004716874 3 6 -0.000198694 -0.000196043 0.000143187 4 6 0.001252177 0.000043484 -0.003350858 5 6 0.001250031 -0.000040627 -0.003350580 6 6 -0.000203367 0.000194272 0.000145762 7 6 -0.000667073 0.002699022 0.005464666 8 6 -0.000665456 -0.002705408 0.005458624 9 1 0.000023114 -0.000013146 -0.000080208 10 1 0.000221274 0.000013018 -0.000537170 11 1 0.000220969 -0.000012457 -0.000537197 12 1 0.000022374 0.000013054 -0.000079819 13 1 0.000007419 -0.000067620 0.001093423 14 1 0.000007455 0.000066459 0.001092768 15 16 -0.001102030 0.000001075 -0.006133592 16 8 0.002130782 0.000007872 -0.003656551 17 8 0.000564799 0.000004155 -0.006224347 18 1 0.000144902 -0.000942466 0.000557452 19 1 0.000144828 0.000942290 0.000558583 ------------------------------------------------------------------- Cartesian Forces: Max 0.006224347 RMS 0.002101794 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 = 0.000000100 at pt 70 Maximum DWI gradient std dev = 0.005751681 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 5.61445 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691926 0.712787 -0.534546 2 6 0 0.691844 -0.712440 -0.534983 3 6 0 1.817482 -1.414832 -0.117256 4 6 0 2.918996 -0.698243 0.376249 5 6 0 2.919112 0.697758 0.376598 6 6 0 1.817695 1.414784 -0.116495 7 6 0 -0.682049 1.281125 -0.699841 8 6 0 -0.682166 -1.280554 -0.700747 9 1 0 1.825558 -2.502758 -0.117591 10 1 0 3.773363 -1.241574 0.778779 11 1 0 3.773582 1.240742 0.779377 12 1 0 1.825943 2.502708 -0.116251 13 1 0 -0.792503 2.295965 -0.286610 14 1 0 -0.792722 -2.295680 -0.288241 15 16 0 -1.622992 0.000011 0.152803 16 8 0 -1.349257 -0.000601 1.572266 17 8 0 -3.010363 0.000242 -0.239426 18 1 0 -0.982528 -1.379286 -1.760303 19 1 0 -0.982450 1.380633 -1.759313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425227 0.000000 3 C 2.442902 1.391011 0.000000 4 C 2.789335 2.406398 1.403702 0.000000 5 C 2.406401 2.789330 2.433211 1.396001 0.000000 6 C 1.391014 2.442899 2.829615 2.433216 1.403704 7 C 1.496040 2.426738 3.722263 4.247750 3.803602 8 C 2.426760 1.496040 2.570357 3.803600 4.247776 9 H 3.434924 2.159806 1.087956 2.166970 3.418097 10 H 3.878092 3.391418 2.158325 1.089579 2.156966 11 H 3.391421 3.878089 3.417945 2.156964 1.089579 12 H 2.159810 3.434923 3.917549 3.418099 2.166970 13 H 2.184366 3.363848 4.539903 4.814549 4.095143 14 H 3.363885 2.184369 2.760126 4.095144 4.814603 15 S 2.517805 2.517757 3.729822 4.600776 4.600831 16 O 3.018941 3.018825 3.857819 4.487220 4.487349 17 O 3.781767 3.781746 5.032439 6.002019 6.002057 18 H 2.946701 2.179360 3.246678 4.500062 4.909506 19 H 2.179360 2.946727 4.283760 4.909545 4.500069 6 7 8 9 10 6 C 0.000000 7 C 2.570384 0.000000 8 C 3.722298 2.561679 0.000000 9 H 3.917549 4.576556 2.850006 0.000000 10 H 3.417951 5.329260 4.694918 2.487571 0.000000 11 H 2.158326 4.694930 5.329296 4.314295 2.482316 12 H 1.087955 2.850064 4.576606 5.005466 4.314298 13 H 2.760173 1.101300 3.602107 5.469054 5.873361 14 H 4.539969 3.602110 1.101302 2.631994 4.806122 15 S 3.729937 1.803781 1.803760 4.269597 5.572614 16 O 3.858084 2.692667 2.692559 4.381307 5.330185 17 O 5.032513 2.696978 2.696990 5.446648 6.971211 18 H 4.283710 2.879696 1.105723 3.441806 5.392995 19 H 3.246665 1.105724 2.879697 5.065658 5.994635 11 12 13 14 15 11 H 0.000000 12 H 2.487570 0.000000 13 H 4.806138 2.632114 0.000000 14 H 5.873434 5.469142 4.591646 0.000000 15 S 5.572703 4.269781 2.480766 2.480739 0.000000 16 O 5.330393 4.381728 3.006595 3.006427 1.445616 17 O 6.971278 5.446776 3.192409 3.192424 1.441749 18 H 5.994589 5.065599 3.964259 1.744354 2.443896 19 H 5.392992 3.441770 1.744353 3.964257 2.443890 16 17 18 19 16 O 0.000000 17 O 2.457946 0.000000 18 H 3.625089 2.885876 0.000000 19 H 3.625158 2.885822 2.759920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3760719 0.7491681 0.6784834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8715942234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000255 0.000000 0.000566 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824486205341E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001149944 0.000094703 0.004031074 2 6 -0.001148484 -0.000100551 0.004029570 3 6 0.000005707 -0.000103999 0.000272341 4 6 0.001463906 0.000029100 -0.003216638 5 6 0.001462037 -0.000026474 -0.003215953 6 6 0.000001822 0.000102472 0.000274911 7 6 -0.000361139 0.002257327 0.004632257 8 6 -0.000360361 -0.002262334 0.004627985 9 1 0.000021266 -0.000006760 -0.000029161 10 1 0.000229625 0.000011829 -0.000523311 11 1 0.000229349 -0.000011325 -0.000523251 12 1 0.000020635 0.000006668 -0.000028767 13 1 0.000029209 -0.000069915 0.000898816 14 1 0.000029181 0.000068954 0.000898347 15 16 -0.001856324 0.000000656 -0.004597626 16 8 0.000880724 0.000006511 -0.002650324 17 8 0.000220018 0.000003282 -0.005863332 18 1 0.000141386 -0.000770996 0.000491080 19 1 0.000141388 0.000770852 0.000491981 ------------------------------------------------------------------- Cartesian Forces: Max 0.005863332 RMS 0.001798854 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 = 0.000000103 at pt 35 Maximum DWI gradient std dev = 0.006333007 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.85843 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689186 0.712966 -0.524031 2 6 0 0.689107 -0.712634 -0.524471 3 6 0 1.817756 -1.415079 -0.116394 4 6 0 2.923391 -0.698133 0.367375 5 6 0 2.923503 0.697656 0.367727 6 6 0 1.817959 1.415027 -0.115626 7 6 0 -0.682723 1.286643 -0.687656 8 6 0 -0.682840 -1.286086 -0.688572 9 1 0 1.826313 -2.502995 -0.117887 10 1 0 3.781605 -1.241402 0.761750 11 1 0 3.781816 1.240586 0.762352 12 1 0 1.826679 2.502942 -0.116533 13 1 0 -0.791507 2.295638 -0.258436 14 1 0 -0.791728 -2.295381 -0.260081 15 16 0 -1.625183 0.000012 0.148622 16 8 0 -1.348740 -0.000589 1.567549 17 8 0 -3.010133 0.000248 -0.251393 18 1 0 -0.978567 -1.402581 -1.747321 19 1 0 -0.978490 1.403925 -1.746308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425600 0.000000 3 C 2.443034 1.390613 0.000000 4 C 2.788813 2.405749 1.403736 0.000000 5 C 2.405750 2.788809 2.433248 1.395789 0.000000 6 C 1.390616 2.443031 2.830107 2.433253 1.403737 7 C 1.496000 2.430156 3.725324 4.249293 3.803367 8 C 2.430172 1.495999 2.568464 3.803369 4.249318 9 H 3.435174 2.159617 1.087951 2.167161 3.418159 10 H 3.877608 3.390797 2.158241 1.089589 2.156743 11 H 3.390799 3.877606 3.417935 2.156741 1.089589 12 H 2.159620 3.435173 3.918032 3.418162 2.167161 13 H 2.183540 3.363435 4.538486 4.811941 4.092301 14 H 3.363469 2.183544 2.757713 4.092312 4.812001 15 S 2.513378 2.513335 3.731828 4.607036 4.607087 16 O 3.006161 3.006057 3.855275 4.492003 4.492123 17 O 3.777203 3.777188 5.032880 6.006440 6.006473 18 H 2.958611 2.180028 3.237205 4.493713 4.910251 19 H 2.180030 2.958646 4.292132 4.910293 4.493718 6 7 8 9 10 6 C 0.000000 7 C 2.568484 0.000000 8 C 3.725355 2.572729 0.000000 9 H 3.918032 4.580531 2.846471 0.000000 10 H 3.417940 5.331230 4.694326 2.487679 0.000000 11 H 2.158242 4.694332 5.331266 4.314303 2.481988 12 H 1.087950 2.846518 4.580573 5.005938 4.314305 13 H 2.757750 1.101878 3.609096 5.468055 5.870672 14 H 4.538553 3.609099 1.101879 2.630107 4.803165 15 S 3.731932 1.800836 1.800820 4.271873 5.581253 16 O 3.855519 2.680763 2.680673 4.379919 5.339416 17 O 5.032942 2.694805 2.694823 5.447500 6.978242 18 H 4.292074 2.905570 1.105429 3.425393 5.383368 19 H 3.237185 1.105431 2.905576 5.077667 5.995549 11 12 13 14 15 11 H 0.000000 12 H 2.487678 0.000000 13 H 4.803168 2.630211 0.000000 14 H 5.870752 5.468141 4.591019 0.000000 15 S 5.581337 4.272039 2.476007 2.475987 0.000000 16 O 5.339612 4.380307 2.986199 2.986062 1.445605 17 O 6.978301 5.447607 3.192361 3.192382 1.441561 18 H 5.995501 5.077596 3.991064 1.744672 2.445399 19 H 5.383360 3.425343 1.744671 3.991067 2.445392 16 17 18 19 16 O 0.000000 17 O 2.463489 0.000000 18 H 3.618145 2.886692 0.000000 19 H 3.618203 2.886634 2.806506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3840051 0.7495339 0.6772495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9277273979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000304 0.000000 0.000528 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833813798621E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.23D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000789299 0.000071005 0.003462019 2 6 -0.000788258 -0.000075846 0.003460949 3 6 0.000190091 -0.000037048 0.000334046 4 6 0.001619170 0.000019406 -0.003081148 5 6 0.001617569 -0.000017048 -0.003080146 6 6 0.000186952 0.000035762 0.000336553 7 6 -0.000169530 0.001779280 0.003960099 8 6 -0.000169189 -0.001783333 0.003957231 9 1 0.000023330 -0.000002275 0.000007586 10 1 0.000230409 0.000010632 -0.000503567 11 1 0.000230164 -0.000010190 -0.000503434 12 1 0.000022811 0.000002188 0.000007970 13 1 0.000033845 -0.000071804 0.000734668 14 1 0.000033800 0.000071025 0.000734369 15 16 -0.002230389 0.000000584 -0.003416430 16 8 -0.000347087 0.000005316 -0.001827381 17 8 0.000040528 0.000002502 -0.005441038 18 1 0.000132521 -0.000613701 0.000428485 19 1 0.000132564 0.000613545 0.000429171 ------------------------------------------------------------------- Cartesian Forces: Max 0.005441038 RMS 0.001567531 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006614146 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24392 NET REACTION COORDINATE UP TO THIS POINT = 6.10235 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687098 0.713106 -0.513681 2 6 0 0.687021 -0.712788 -0.514125 3 6 0 1.818603 -1.415195 -0.115310 4 6 0 2.928801 -0.698032 0.357694 5 6 0 2.928908 0.697562 0.358049 6 6 0 1.818797 1.415139 -0.114534 7 6 0 -0.682985 1.291497 -0.675732 8 6 0 -0.683101 -1.290952 -0.676656 9 1 0 1.827298 -2.503114 -0.117126 10 1 0 3.791046 -1.241289 0.743205 11 1 0 3.791248 1.240488 0.743812 12 1 0 1.827646 2.503057 -0.115759 13 1 0 -0.790314 2.294954 -0.232119 14 1 0 -0.790536 -2.294721 -0.233776 15 16 0 -1.627975 0.000013 0.145113 16 8 0 -1.350974 -0.000577 1.563967 17 8 0 -3.010170 0.000253 -0.264012 18 1 0 -0.974320 -1.423595 -1.734491 19 1 0 -0.974242 1.424936 -1.733458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425894 0.000000 3 C 2.443086 1.390290 0.000000 4 C 2.788519 2.405382 1.403779 0.000000 5 C 2.405383 2.788517 2.433225 1.395594 0.000000 6 C 1.390292 2.443085 2.830335 2.433229 1.403780 7 C 1.495969 2.433145 3.728029 4.251023 3.803582 8 C 2.433157 1.495970 2.566918 3.803586 4.251048 9 H 3.435314 2.159422 1.087955 2.167276 3.418137 10 H 3.877360 3.390452 2.158199 1.089593 2.156564 11 H 3.390453 3.877360 3.417905 2.156563 1.089593 12 H 2.159425 3.435314 3.918263 3.418139 2.167276 13 H 2.182719 3.362819 4.537102 4.810162 4.090546 14 H 3.362852 2.182724 2.755941 4.090565 4.810226 15 S 2.510393 2.510356 3.734908 4.614831 4.614877 16 O 2.996615 2.996520 3.855818 4.500890 4.501002 17 O 3.773630 3.773620 5.034149 6.012113 6.012141 18 H 2.969205 2.180504 3.228349 4.487542 4.910521 19 H 2.180506 2.969247 4.299387 4.910565 4.487544 6 7 8 9 10 6 C 0.000000 7 C 2.566933 0.000000 8 C 3.728056 2.582449 0.000000 9 H 3.918263 4.583954 2.843327 0.000000 10 H 3.417908 5.333418 4.694301 2.487706 0.000000 11 H 2.158199 4.694302 5.333453 4.314264 2.481778 12 H 1.087954 2.843363 4.583989 5.006171 4.314266 13 H 2.755968 1.102378 3.614945 5.466861 5.868997 14 H 4.537169 3.614949 1.102378 2.628705 4.801574 15 S 3.735002 1.798534 1.798522 4.274730 5.591452 16 O 3.856043 2.670565 2.670489 4.380659 5.352886 17 O 5.034200 2.693068 2.693090 5.448808 6.986591 18 H 4.299323 2.928750 1.105178 3.410321 5.374098 19 H 3.228324 1.105179 2.928761 5.088293 5.995881 11 12 13 14 15 11 H 0.000000 12 H 2.487705 0.000000 13 H 4.801567 2.628794 0.000000 14 H 5.869083 5.466945 4.589675 0.000000 15 S 5.591529 4.274880 2.471990 2.471976 0.000000 16 O 5.353068 4.381014 2.968118 2.968007 1.445640 17 O 6.986643 5.448896 3.192872 3.192897 1.441474 18 H 5.995829 5.088213 4.014796 1.744931 2.446802 19 H 5.374084 3.410260 1.744929 4.014803 2.446794 16 17 18 19 16 O 0.000000 17 O 2.468692 0.000000 18 H 3.612018 2.886926 0.000000 19 H 3.612066 2.886866 2.848531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3916716 0.7493227 0.6756936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9466888657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000345 0.000000 0.000476 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.841990951511E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499628 0.000053417 0.003008762 2 6 -0.000498888 -0.000057375 0.003007971 3 6 0.000346320 0.000006841 0.000342646 4 6 0.001710895 0.000012085 -0.002947940 5 6 0.001709528 -0.000010008 -0.002946728 6 6 0.000343816 -0.000007898 0.000345051 7 6 -0.000034883 0.001353712 0.003415458 8 6 -0.000034747 -0.001357072 0.003413675 9 1 0.000028380 0.000000822 0.000029106 10 1 0.000225582 0.000009789 -0.000481333 11 1 0.000225372 -0.000009402 -0.000481148 12 1 0.000027963 -0.000000904 0.000029475 13 1 0.000032412 -0.000068932 0.000600579 14 1 0.000032374 0.000068317 0.000600421 15 16 -0.002376961 0.000000612 -0.002496631 16 8 -0.001451713 0.000004311 -0.001158735 17 8 -0.000030383 0.000001865 -0.005021204 18 1 0.000122250 -0.000480272 0.000370039 19 1 0.000122310 0.000480092 0.000370535 ------------------------------------------------------------------- Cartesian Forces: Max 0.005021204 RMS 0.001401200 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 = 0.000000070 at pt 46 Maximum DWI gradient std dev = 0.006479299 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24389 NET REACTION COORDINATE UP TO THIS POINT = 6.34624 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685674 0.713210 -0.503585 2 6 0 0.685600 -0.712904 -0.504032 3 6 0 1.820037 -1.415211 -0.114150 4 6 0 2.935054 -0.697939 0.347381 5 6 0 2.935156 0.697476 0.347740 6 6 0 1.820222 1.415152 -0.113366 7 6 0 -0.682869 1.295566 -0.664210 8 6 0 -0.682984 -1.295032 -0.665139 9 1 0 1.828627 -2.503142 -0.115658 10 1 0 3.801393 -1.241229 0.723556 11 1 0 3.801586 1.240443 0.724172 12 1 0 1.828959 2.503082 -0.114274 13 1 0 -0.789051 2.293968 -0.208046 14 1 0 -0.789276 -2.293758 -0.209709 15 16 0 -1.631180 0.000014 0.142290 16 8 0 -1.356174 -0.000567 1.561581 17 8 0 -3.010315 0.000257 -0.277001 18 1 0 -0.969881 -1.441921 -1.722074 19 1 0 -0.969801 1.443255 -1.721025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426114 0.000000 3 C 2.443074 1.390032 0.000000 4 C 2.788404 2.405239 1.403835 0.000000 5 C 2.405239 2.788403 2.433162 1.395415 0.000000 6 C 1.390034 2.443074 2.830363 2.433165 1.403836 7 C 1.495944 2.435635 3.730337 4.252852 3.804190 8 C 2.435644 1.495945 2.565764 3.804197 4.252876 9 H 3.435367 2.159235 1.087966 2.167335 3.418054 10 H 3.877294 3.390319 2.158192 1.089594 2.156428 11 H 3.390320 3.877295 3.417868 2.156426 1.089594 12 H 2.159237 3.435367 3.918303 3.418056 2.167335 13 H 2.181962 3.362065 4.535876 4.809259 4.089916 14 H 3.362096 2.181967 2.754902 4.089941 4.809327 15 S 2.508709 2.508676 3.738920 4.623818 4.623861 16 O 2.990574 2.990488 3.859742 4.513895 4.513999 17 O 3.770938 3.770932 5.036106 6.018699 6.018724 18 H 2.978282 2.180759 3.220214 4.481593 4.910241 19 H 2.180762 2.978329 4.305354 4.910286 4.481592 6 7 8 9 10 6 C 0.000000 7 C 2.565774 0.000000 8 C 3.730361 2.590599 0.000000 9 H 3.918303 4.586797 2.840713 0.000000 10 H 3.417870 5.335713 4.694785 2.487671 0.000000 11 H 2.158192 4.694782 5.335746 4.314198 2.481672 12 H 1.087965 2.840740 4.586827 5.006223 4.314199 13 H 2.754921 1.102799 3.619545 5.465623 5.868363 14 H 4.535942 3.619550 1.102800 2.627947 4.801358 15 S 3.739005 1.796718 1.796709 4.278153 5.602803 16 O 3.859948 2.662226 2.662162 4.383944 5.370477 17 O 5.036148 2.691610 2.691634 5.450541 6.995839 18 H 4.305286 2.948778 1.104988 3.396824 5.365300 19 H 3.220185 1.104989 2.948792 5.097299 5.995559 11 12 13 14 15 11 H 0.000000 12 H 2.487670 0.000000 13 H 4.801343 2.628023 0.000000 14 H 5.868451 5.465705 4.587726 0.000000 15 S 5.602874 4.278287 2.468632 2.468622 0.000000 16 O 5.370647 4.384270 2.952642 2.952552 1.445688 17 O 6.995885 5.450613 3.193724 3.193751 1.441464 18 H 5.995507 5.097212 4.035077 1.745134 2.447927 19 H 5.365283 3.396755 1.745133 4.035087 2.447920 16 17 18 19 16 O 0.000000 17 O 2.473169 0.000000 18 H 3.606815 2.886431 0.000000 19 H 3.606855 2.886372 2.885176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3989870 0.7485727 0.6738708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9314141587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000377 0.000000 0.000412 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849326841482E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.91D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277100 0.000039709 0.002656626 2 6 -0.000276564 -0.000042938 0.002656007 3 6 0.000470475 0.000032357 0.000314034 4 6 0.001745922 0.000006236 -0.002819168 5 6 0.001744751 -0.000004419 -0.002817849 6 6 0.000468474 -0.000033211 0.000316326 7 6 0.000065485 0.001011584 0.002986392 8 6 0.000065537 -0.001014428 0.002985414 9 1 0.000034845 0.000002837 0.000037983 10 1 0.000217243 0.000009232 -0.000458385 11 1 0.000217067 -0.000008889 -0.000458168 12 1 0.000034514 -0.000002915 0.000038335 13 1 0.000029815 -0.000062045 0.000495695 14 1 0.000029794 0.000061568 0.000495644 15 16 -0.002395251 0.000000621 -0.001785148 16 8 -0.002365562 0.000003507 -0.000634865 17 8 -0.000034208 0.000001392 -0.004645857 18 1 0.000112349 -0.000374223 0.000318322 19 1 0.000112414 0.000374023 0.000318661 ------------------------------------------------------------------- Cartesian Forces: Max 0.004645857 RMS 0.001289769 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 = 0.000000049 at pt 46 Maximum DWI gradient std dev = 0.005950894 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24391 NET REACTION COORDINATE UP TO THIS POINT = 6.59015 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684865 0.713279 -0.493822 2 6 0 0.684793 -0.712985 -0.494271 3 6 0 1.822003 -1.415161 -0.113051 4 6 0 2.941897 -0.697857 0.336669 5 6 0 2.941995 0.697400 0.337034 6 6 0 1.822182 1.415099 -0.112258 7 6 0 -0.682413 1.298863 -0.653180 8 6 0 -0.682528 -1.298339 -0.654111 9 1 0 1.830360 -2.503108 -0.113873 10 1 0 3.812279 -1.241208 0.703293 11 1 0 3.812463 1.240436 0.703919 12 1 0 1.830678 2.503045 -0.112475 13 1 0 -0.787763 2.292783 -0.186314 14 1 0 -0.787988 -2.292592 -0.187979 15 16 0 -1.634628 0.000015 0.140126 16 8 0 -1.364166 -0.000557 1.560331 17 8 0 -3.010434 0.000261 -0.290113 18 1 0 -0.965346 -1.457529 -1.710238 19 1 0 -0.965263 1.458855 -1.709177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426263 0.000000 3 C 2.443015 1.389830 0.000000 4 C 2.788407 2.405247 1.403900 0.000000 5 C 2.405246 2.788408 2.433079 1.395257 0.000000 6 C 1.389831 2.443016 2.830260 2.433080 1.403900 7 C 1.495912 2.437629 3.732260 4.254682 3.805078 8 C 2.437635 1.495913 2.564970 3.805087 4.254705 9 H 3.435355 2.159067 1.087980 2.167357 3.417939 10 H 3.877347 3.390332 2.158210 1.089591 2.156326 11 H 3.390332 3.877349 3.417830 2.156325 1.089591 12 H 2.159068 3.435355 3.918215 3.417940 2.167357 13 H 2.181291 3.361234 4.534875 4.809137 4.090261 14 H 3.361264 2.181297 2.754551 4.090290 4.809206 15 S 2.508124 2.508095 3.743678 4.633599 4.633638 16 O 2.987915 2.987837 3.866908 4.530536 4.530632 17 O 3.768970 3.768966 5.038574 6.025817 6.025839 18 H 2.985845 2.180798 3.212805 4.475877 4.909415 19 H 2.180801 2.985895 4.310039 4.909460 4.475875 6 7 8 9 10 6 C 0.000000 7 C 2.564976 0.000000 8 C 3.732281 2.597203 0.000000 9 H 3.918216 4.589103 2.838649 0.000000 10 H 3.417832 5.337999 4.695647 2.487600 0.000000 11 H 2.158211 4.695641 5.338031 4.314121 2.481644 12 H 1.087979 2.838669 4.589128 5.006153 4.314122 13 H 2.754564 1.103149 3.622991 5.464466 5.868635 14 H 4.534941 3.622997 1.103149 2.627842 4.802315 15 S 3.743754 1.795287 1.795280 4.282088 5.614854 16 O 3.867098 2.655731 2.655677 4.389842 5.391596 17 O 5.038609 2.690329 2.690354 5.452633 7.005535 18 H 4.309970 2.965657 1.104867 3.384905 5.357016 19 H 3.212774 1.104867 2.965674 5.104669 5.994602 11 12 13 14 15 11 H 0.000000 12 H 2.487600 0.000000 13 H 4.802294 2.627907 0.000000 14 H 5.868724 5.464544 4.585375 0.000000 15 S 5.614919 4.282209 2.465873 2.465866 0.000000 16 O 5.391752 4.390140 2.939799 2.939726 1.445729 17 O 7.005574 5.452692 3.194793 3.194820 1.441509 18 H 5.994550 5.104580 4.052002 1.745296 2.448718 19 H 5.356997 3.384831 1.745295 4.052014 2.448711 16 17 18 19 16 O 0.000000 17 O 2.476761 0.000000 18 H 3.602560 2.885185 0.000000 19 H 3.602594 2.885128 2.916384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4058465 0.7473703 0.6718546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8868457855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000399 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856078979905E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112839 0.000028889 0.002385582 2 6 -0.000112429 -0.000031545 0.002385068 3 6 0.000562498 0.000045280 0.000263777 4 6 0.001738260 0.000001831 -0.002696656 5 6 0.001737260 -0.000000225 -0.002695308 6 6 0.000560892 -0.000045968 0.000265955 7 6 0.000139717 0.000753801 0.002661019 8 6 0.000139755 -0.000756263 0.002660615 9 1 0.000041236 0.000003983 0.000038302 10 1 0.000207223 0.000008755 -0.000435696 11 1 0.000207077 -0.000008452 -0.000435469 12 1 0.000040975 -0.000004051 0.000038634 13 1 0.000027774 -0.000053943 0.000417130 14 1 0.000027771 0.000053572 0.000417154 15 16 -0.002347123 0.000000604 -0.001243692 16 8 -0.003064776 0.000002881 -0.000245088 17 8 -0.000000228 0.000001066 -0.004333484 18 1 0.000103446 -0.000294382 0.000275969 19 1 0.000103509 0.000294165 0.000276189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004333484 RMS 0.001217990 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005242595 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.83414 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684575 0.713318 -0.484431 2 6 0 0.684504 -0.713033 -0.484881 3 6 0 1.824409 -1.415072 -0.112112 4 6 0 2.949077 -0.697786 0.325773 5 6 0 2.949172 0.697336 0.326143 6 6 0 1.824581 1.415008 -0.111310 7 6 0 -0.681675 1.301492 -0.642635 8 6 0 -0.681790 -1.300978 -0.643567 9 1 0 1.832486 -2.503037 -0.112096 10 1 0 3.823367 -1.241213 0.682845 11 1 0 3.823544 1.240453 0.683482 12 1 0 1.832793 2.502971 -0.110681 13 1 0 -0.786450 2.291484 -0.166701 14 1 0 -0.786675 -2.291309 -0.168364 15 16 0 -1.638188 0.000015 0.138545 16 8 0 -1.374503 -0.000549 1.560047 17 8 0 -3.010434 0.000264 -0.303186 18 1 0 -0.960802 -1.470731 -1.699001 19 1 0 -0.960716 1.472048 -1.697932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426351 0.000000 3 C 2.442925 1.389676 0.000000 4 C 2.788479 2.405345 1.403966 0.000000 5 C 2.405345 2.788480 2.432987 1.395122 0.000000 6 C 1.389677 2.442926 2.830080 2.432988 1.403967 7 C 1.495867 2.439189 3.733849 4.256441 3.806124 8 C 2.439193 1.495867 2.564468 3.806134 4.256463 9 H 3.435298 2.158923 1.087995 2.167356 3.417810 10 H 3.877465 3.390431 2.158244 1.089585 2.156252 11 H 3.390431 3.877468 3.417796 2.156252 1.089585 12 H 2.158924 3.435298 3.918052 3.417811 2.167357 13 H 2.180705 3.360367 4.534106 4.809619 4.091341 14 H 3.360395 2.180712 2.754762 4.091373 4.809687 15 S 2.508411 2.508385 3.748983 4.643811 4.643847 16 O 2.988193 2.988123 3.876858 4.550046 4.550135 17 O 3.767544 3.767542 5.041368 6.033129 6.033147 18 H 2.992076 2.180648 3.206043 4.470381 4.908118 19 H 2.180651 2.992126 4.313607 4.908161 4.470378 6 7 8 9 10 6 C 0.000000 7 C 2.564471 0.000000 8 C 3.733868 2.602469 0.000000 9 H 3.918052 4.590960 2.837075 0.000000 10 H 3.417797 5.340192 4.696742 2.487516 0.000000 11 H 2.158244 4.696734 5.340222 4.314044 2.481666 12 H 1.087994 2.837089 4.590982 5.006008 4.314045 13 H 2.754770 1.103438 3.625484 5.463446 5.869590 14 H 4.534170 3.625490 1.103438 2.628307 4.804138 15 S 3.749053 1.794157 1.794151 4.286452 5.627210 16 O 3.877032 2.650874 2.650827 4.398100 5.415403 17 O 5.041397 2.689152 2.689177 5.454989 7.015295 18 H 4.313538 2.979772 1.104810 3.374371 5.349219 19 H 3.206011 1.104810 2.979791 5.110593 5.993107 11 12 13 14 15 11 H 0.000000 12 H 2.487516 0.000000 13 H 4.804115 2.628364 0.000000 14 H 5.869677 5.463521 4.582794 0.000000 15 S 5.627269 4.286561 2.463628 2.463623 0.000000 16 O 5.415547 4.398374 2.929314 2.929254 1.445752 17 O 7.015329 5.455039 3.196001 3.196027 1.441592 18 H 5.993056 5.110503 4.066031 1.745428 2.449189 19 H 5.349198 3.374294 1.745427 4.066045 2.449183 16 17 18 19 16 O 0.000000 17 O 2.479498 0.000000 18 H 3.599164 2.883248 0.000000 19 H 3.599193 2.883194 2.942779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4122024 0.7458253 0.6697180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8193411406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000412 0.000000 0.000281 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862431560807E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004449 0.000020352 0.002175368 2 6 0.000004771 -0.000022574 0.002174932 3 6 0.000625844 0.000050806 0.000204849 4 6 0.001702180 -0.000001410 -0.002581912 5 6 0.001701321 0.000002853 -0.002580586 6 6 0.000624532 -0.000051361 0.000206907 7 6 0.000192558 0.000568090 0.002421838 8 6 0.000192600 -0.000570279 0.002421817 9 1 0.000046627 0.000004506 0.000033871 10 1 0.000196708 0.000008242 -0.000413939 11 1 0.000196585 -0.000007969 -0.000413712 12 1 0.000046416 -0.000004564 0.000034185 13 1 0.000026642 -0.000046870 0.000360221 14 1 0.000026653 0.000046576 0.000360296 15 16 -0.002268733 0.000000562 -0.000839113 16 8 -0.003563376 0.000002409 0.000030605 17 8 0.000052822 0.000000855 -0.004083385 18 1 0.000095672 -0.000236697 0.000243812 19 1 0.000095730 0.000236473 0.000243947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004083385 RMS 0.001170345 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 = 0.000000022 at pt 35 Maximum DWI gradient std dev = 0.004598283 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24408 NET REACTION COORDINATE UP TO THIS POINT = 7.07821 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684693 0.713330 -0.475405 2 6 0 0.684623 -0.713055 -0.475857 3 6 0 1.827149 -1.414963 -0.111385 4 6 0 2.956399 -0.697727 0.314840 5 6 0 2.956490 0.697282 0.315216 6 6 0 1.827316 1.414896 -0.110574 7 6 0 -0.680717 1.303593 -0.632496 8 6 0 -0.680832 -1.303088 -0.633427 9 1 0 1.834956 -2.502944 -0.110525 10 1 0 3.834418 -1.241233 0.662495 11 1 0 3.834588 1.240486 0.663144 12 1 0 1.835252 2.502875 -0.109094 13 1 0 -0.785098 2.290122 -0.148787 14 1 0 -0.785322 -2.289962 -0.150447 15 16 0 -1.641773 0.000016 0.137445 16 8 0 -1.386661 -0.000542 1.560515 17 8 0 -3.010255 0.000266 -0.316156 18 1 0 -0.956315 -1.482018 -1.688269 19 1 0 -0.956227 1.483323 -1.687194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426385 0.000000 3 C 2.442816 1.389562 0.000000 4 C 2.788587 2.405495 1.404030 0.000000 5 C 2.405494 2.788589 2.432895 1.395009 0.000000 6 C 1.389562 2.442817 2.829859 2.432895 1.404030 7 C 1.495805 2.440401 3.735170 4.258091 3.807236 8 C 2.440404 1.495805 2.564179 3.807246 4.258112 9 H 3.435209 2.158804 1.088009 2.167344 3.417681 10 H 3.877616 3.390579 2.158287 1.089578 2.156201 11 H 3.390579 3.877619 3.417764 2.156200 1.089578 12 H 2.158805 3.435210 3.917847 3.417681 2.167344 13 H 2.180192 3.359483 4.533529 4.810508 4.092910 14 H 3.359510 2.180198 2.755386 4.092943 4.810574 15 S 2.509352 2.509328 3.754664 4.654192 4.654224 16 O 2.990834 2.990769 3.889011 4.571645 4.571727 17 O 3.766492 3.766491 5.044332 6.040390 6.040406 18 H 2.997249 2.180349 3.199802 4.465074 4.906459 19 H 2.180353 2.997299 4.316297 4.906502 4.465071 6 7 8 9 10 6 C 0.000000 7 C 2.564180 0.000000 8 C 3.735186 2.606681 0.000000 9 H 3.917847 4.592470 2.835889 0.000000 10 H 3.417765 5.342245 4.697949 2.487433 0.000000 11 H 2.158287 4.697940 5.342273 4.313972 2.481719 12 H 1.088009 2.835899 4.592489 5.005819 4.313973 13 H 2.755392 1.103680 3.627245 5.462566 5.870994 14 H 4.533590 3.627251 1.103679 2.629222 4.806527 15 S 3.754727 1.793251 1.793247 4.291147 5.639596 16 O 3.889171 2.647342 2.647301 4.408310 5.441086 17 O 5.044357 2.688025 2.688049 5.457510 7.024858 18 H 4.316229 2.991695 1.104807 3.364931 5.341834 19 H 3.199769 1.104807 2.991714 5.115361 5.991204 11 12 13 14 15 11 H 0.000000 12 H 2.487433 0.000000 13 H 4.806503 2.629272 0.000000 14 H 5.871078 5.462637 4.580084 0.000000 15 S 5.639650 4.291245 2.461790 2.461786 0.000000 16 O 5.441219 4.408561 2.920742 2.920692 1.445756 17 O 7.024888 5.457551 3.197308 3.197332 1.441700 18 H 5.991154 5.115272 4.077789 1.745540 2.449390 19 H 5.341814 3.364854 1.745539 4.077804 2.449384 16 17 18 19 16 O 0.000000 17 O 2.481522 0.000000 18 H 3.596465 2.880717 0.000000 19 H 3.596490 2.880666 2.965341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4180698 0.7440425 0.6675195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7351889020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000418 0.000000 0.000232 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868499759163E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086110 0.000013722 0.002009161 2 6 0.000086378 -0.000015626 0.002008774 3 6 0.000665601 0.000052568 0.000145929 4 6 0.001648851 -0.000003759 -0.002475638 5 6 0.001648106 0.000005081 -0.002474361 6 6 0.000664507 -0.000053013 0.000147871 7 6 0.000228500 0.000438332 0.002248836 8 6 0.000228553 -0.000440322 0.002249063 9 1 0.000050658 0.000004661 0.000027410 10 1 0.000186243 0.000007695 -0.000393580 11 1 0.000186139 -0.000007445 -0.000393360 12 1 0.000050487 -0.000004710 0.000027706 13 1 0.000026284 -0.000041666 0.000319902 14 1 0.000026306 0.000041423 0.000320006 15 16 -0.002178799 0.000000505 -0.000541085 16 8 -0.003895825 0.000002053 0.000216538 17 8 0.000114043 0.000000729 -0.003884740 18 1 0.000088901 -0.000196211 0.000220744 19 1 0.000088956 0.000195985 0.000220823 ------------------------------------------------------------------- Cartesian Forces: Max 0.003895825 RMS 0.001135294 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 = 0.000000015 at pt 47 Maximum DWI gradient std dev = 0.004126884 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 7.32236 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685118 0.713322 -0.466710 2 6 0 0.685049 -0.713054 -0.467164 3 6 0 1.830132 -1.414842 -0.110883 4 6 0 2.963731 -0.697677 0.303953 5 6 0 2.963819 0.697239 0.304334 6 6 0 1.830294 1.414773 -0.110064 7 6 0 -0.679594 1.305306 -0.622650 8 6 0 -0.679709 -1.304809 -0.623580 9 1 0 1.837700 -2.502838 -0.109255 10 1 0 3.845286 -1.241263 0.642393 11 1 0 3.845450 1.240527 0.643053 12 1 0 1.837987 2.502767 -0.107810 13 1 0 -0.783691 2.288719 -0.132114 14 1 0 -0.783914 -2.288571 -0.133767 15 16 0 -1.645336 0.000017 0.136727 16 8 0 -1.400167 -0.000535 1.561528 17 8 0 -3.009866 0.000269 -0.329017 18 1 0 -0.951929 -1.491893 -1.677894 19 1 0 -0.951838 1.493187 -1.676816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442693 1.389481 0.000000 4 C 2.788713 2.405670 1.404087 0.000000 5 C 2.405670 2.788715 2.432804 1.394916 0.000000 6 C 1.389481 2.442694 2.829615 2.432805 1.404088 7 C 1.495728 2.441353 3.736286 4.259619 3.808347 8 C 2.441355 1.495729 2.564033 3.808357 4.259638 9 H 3.435098 2.158710 1.088023 2.167323 3.417556 10 H 3.877779 3.390755 2.158333 1.089571 2.156167 11 H 3.390755 3.877782 3.417735 2.156166 1.089571 12 H 2.158710 3.435100 3.917618 3.417556 2.167324 13 H 2.179732 3.358586 4.533087 4.811641 4.094768 14 H 3.358611 2.179738 2.756295 4.094800 4.811704 15 S 2.510768 2.510746 3.760587 4.664573 4.664603 16 O 2.995289 2.995229 3.902826 4.594683 4.594758 17 O 3.765675 3.765675 5.047345 6.047449 6.047463 18 H 3.001643 2.179943 3.193950 4.459920 4.904550 19 H 2.179947 3.001692 4.318348 4.904591 4.459917 6 7 8 9 10 6 C 0.000000 7 C 2.564033 0.000000 8 C 3.736301 2.610115 0.000000 9 H 3.917618 4.593724 2.834987 0.000000 10 H 3.417735 5.344145 4.699182 2.487358 0.000000 11 H 2.158333 4.699173 5.344171 4.313909 2.481790 12 H 1.088023 2.834994 4.593741 5.005605 4.313909 13 H 2.756299 1.103886 3.628470 5.461797 5.872653 14 H 4.533145 3.628476 1.103885 2.630470 4.809238 15 S 3.760644 1.792509 1.792505 4.296083 5.651850 16 O 3.902973 2.644821 2.644785 4.420047 5.467997 17 O 5.047366 2.686914 2.686936 5.460103 7.034070 18 H 4.318282 3.002004 1.104844 3.356287 5.334774 19 H 3.193919 1.104845 3.002023 5.119275 5.989018 11 12 13 14 15 11 H 0.000000 12 H 2.487358 0.000000 13 H 4.809214 2.630514 0.000000 14 H 5.872733 5.461864 4.577290 0.000000 15 S 5.651899 4.296172 2.460257 2.460254 0.000000 16 O 5.468120 4.420278 2.913615 2.913572 1.445741 17 O 7.034096 5.460138 3.198692 3.198714 1.441825 18 H 5.988969 5.119190 4.087880 1.745638 2.449379 19 H 5.334754 3.356212 1.745637 4.087896 2.449374 16 17 18 19 16 O 0.000000 17 O 2.483000 0.000000 18 H 3.594290 2.877694 0.000000 19 H 3.594312 2.877646 2.985080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4234993 0.7421060 0.6652994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6396393839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000419 0.000000 0.000197 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874349022458E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141835 0.000008664 0.001874425 2 6 0.000142063 -0.000010335 0.001874080 3 6 0.000687031 0.000052642 0.000091779 4 6 0.001585878 -0.000005478 -0.002377742 5 6 0.001585225 0.000006713 -0.002376530 6 6 0.000686104 -0.000053000 0.000093607 7 6 0.000251751 0.000349451 0.002123727 8 6 0.000251810 -0.000351295 0.002124100 9 1 0.000053338 0.000004637 0.000020535 10 1 0.000176036 0.000007161 -0.000374840 11 1 0.000175948 -0.000006930 -0.000374630 12 1 0.000053195 -0.000004677 0.000020814 13 1 0.000026445 -0.000038226 0.000291668 14 1 0.000026474 0.000038017 0.000291790 15 16 -0.002086031 0.000000441 -0.000323644 16 8 -0.004100669 0.000001783 0.000335614 17 8 0.000177634 0.000000657 -0.003724291 18 1 0.000082942 -0.000168335 0.000204747 19 1 0.000082992 0.000168109 0.000204792 ------------------------------------------------------------------- Cartesian Forces: Max 0.004100669 RMS 0.001105965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003820820 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 7.56655 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685769 0.713296 -0.458300 2 6 0 0.685701 -0.713036 -0.458756 3 6 0 1.833282 -1.414715 -0.110598 4 6 0 2.970995 -0.697637 0.293146 5 6 0 2.971081 0.697204 0.293533 6 6 0 1.833440 1.414645 -0.109771 7 6 0 -0.678352 1.306744 -0.612991 8 6 0 -0.678467 -1.306256 -0.613920 9 1 0 1.840653 -2.502724 -0.108314 10 1 0 3.855897 -1.241298 0.622590 11 1 0 3.856055 1.240573 0.623261 12 1 0 1.840933 2.502651 -0.106853 13 1 0 -0.782217 2.287277 -0.116273 14 1 0 -0.782438 -2.287141 -0.117920 15 16 0 -1.648851 0.000018 0.136300 16 8 0 -1.414652 -0.000530 1.562917 17 8 0 -3.009249 0.000271 -0.341790 18 1 0 -0.947663 -1.500790 -1.667732 19 1 0 -0.947569 1.502072 -1.666652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442563 1.389427 0.000000 4 C 2.788846 2.405860 1.404137 0.000000 5 C 2.405860 2.788848 2.432716 1.394841 0.000000 6 C 1.389428 2.442564 2.829359 2.432716 1.404137 7 C 1.495639 2.442118 3.737251 4.261029 3.809421 8 C 2.442120 1.495640 2.563977 3.809430 4.261046 9 H 3.434972 2.158635 1.088036 2.167298 3.417438 10 H 3.877947 3.390945 2.158381 1.089564 2.156146 11 H 3.390945 3.877950 3.417706 2.156146 1.089564 12 H 2.158636 3.434973 3.917375 3.417438 2.167299 13 H 2.179308 3.357671 4.532727 4.812893 4.096769 14 H 3.357695 2.179314 2.757385 4.096799 4.812953 15 S 2.512522 2.512503 3.766653 4.674859 4.674886 16 O 3.001106 3.001051 3.917862 4.618677 4.618746 17 O 3.764988 3.764989 5.050320 6.054217 6.054229 18 H 3.005496 2.179463 3.188374 4.454883 4.902478 19 H 2.179467 3.005543 4.319963 4.902518 4.454880 6 7 8 9 10 6 C 0.000000 7 C 2.563976 0.000000 8 C 3.737264 2.613000 0.000000 9 H 3.917375 4.594794 2.834278 0.000000 10 H 3.417706 5.345895 4.700386 2.487292 0.000000 11 H 2.158381 4.700377 5.345918 4.313852 2.481872 12 H 1.088036 2.834284 4.594808 5.005375 4.313852 13 H 2.757388 1.104066 3.629311 5.461100 5.874424 14 H 4.532781 3.629317 1.104066 2.631953 4.812099 15 S 3.766706 1.791882 1.791878 4.301185 5.663885 16 O 3.917997 2.643044 2.643011 4.432945 5.495672 17 O 5.050338 2.685796 2.685817 5.462695 7.042850 18 H 4.319900 3.011188 1.104912 3.348188 5.327954 19 H 3.188343 1.104912 3.011207 5.122596 5.986651 11 12 13 14 15 11 H 0.000000 12 H 2.487293 0.000000 13 H 4.812075 2.631993 0.000000 14 H 5.874499 5.461163 4.574419 0.000000 15 S 5.663930 4.301266 2.458944 2.458942 0.000000 16 O 5.495784 4.433157 2.907527 2.907490 1.445713 17 O 7.042874 5.462725 3.200145 3.200165 1.441961 18 H 5.986604 5.122514 4.096810 1.745728 2.449209 19 H 5.327935 3.348115 1.745727 4.096825 2.449204 16 17 18 19 16 O 0.000000 17 O 2.484079 0.000000 18 H 3.592486 2.874272 0.000000 19 H 3.592506 2.874228 3.002862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4285517 0.7400780 0.6630836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5366726534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000416 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880014789468E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.75D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179091 0.000004855 0.001762349 2 6 0.000179292 -0.000006355 0.001762036 3 6 0.000694719 0.000052042 0.000044422 4 6 0.001518131 -0.000006751 -0.002287616 5 6 0.001517558 0.000007926 -0.002286473 6 6 0.000693919 -0.000052333 0.000046133 7 6 0.000265821 0.000289278 0.002031830 8 6 0.000265886 -0.000291016 0.002032280 9 1 0.000054839 0.000004540 0.000014091 10 1 0.000166167 0.000006678 -0.000357725 11 1 0.000166090 -0.000006460 -0.000357528 12 1 0.000054718 -0.000004572 0.000014351 13 1 0.000026882 -0.000036137 0.000271933 14 1 0.000026914 0.000035951 0.000272063 15 16 -0.001994079 0.000000386 -0.000165906 16 8 -0.004211811 0.000001572 0.000406503 17 8 0.000240548 0.000000618 -0.003590388 18 1 0.000077633 -0.000149371 0.000193811 19 1 0.000077680 0.000149148 0.000193835 ------------------------------------------------------------------- Cartesian Forces: Max 0.004211811 RMS 0.001078858 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003634097 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.81077 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686585 0.713257 -0.450131 2 6 0 0.686517 -0.713004 -0.450588 3 6 0 1.836543 -1.414583 -0.110511 4 6 0 2.978147 -0.697604 0.282428 5 6 0 2.978229 0.697176 0.282820 6 6 0 1.836697 1.414512 -0.109675 7 6 0 -0.677024 1.307996 -0.603431 8 6 0 -0.677138 -1.307516 -0.604357 9 1 0 1.843756 -2.502604 -0.107689 10 1 0 3.866217 -1.241337 0.603088 11 1 0 3.866370 1.240623 0.603769 12 1 0 1.844030 2.502530 -0.106214 13 1 0 -0.780669 2.285793 -0.100945 14 1 0 -0.780889 -2.285668 -0.102585 15 16 0 -1.652307 0.000018 0.136097 16 8 0 -1.429841 -0.000524 1.564552 17 8 0 -3.008396 0.000273 -0.354504 18 1 0 -0.943526 -1.509046 -1.657662 19 1 0 -0.943430 1.510316 -1.656580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426261 0.000000 3 C 2.442427 1.389397 0.000000 4 C 2.788983 2.406058 1.404179 0.000000 5 C 2.406057 2.788985 2.432629 1.394781 0.000000 6 C 1.389398 2.442428 2.829095 2.432629 1.404179 7 C 1.495541 2.442753 3.738104 4.262329 3.810435 8 C 2.442754 1.495542 2.563969 3.810444 4.262345 9 H 3.434833 2.158577 1.088049 2.167270 3.417327 10 H 3.878114 3.391144 2.158429 1.089558 2.156137 11 H 3.391144 3.878117 3.417677 2.156137 1.089558 12 H 2.158577 3.434834 3.917123 3.417327 2.167270 13 H 2.178906 3.356735 4.532402 4.814180 4.098816 14 H 3.356757 2.178912 2.758586 4.098844 4.814235 15 S 2.514516 2.514498 3.772796 4.684997 4.685021 16 O 3.007938 3.007888 3.933784 4.643287 4.643350 17 O 3.764356 3.764357 5.053196 6.060644 6.060655 18 H 3.008991 2.178934 3.182984 4.449933 4.900312 19 H 2.178938 3.009036 4.321298 4.900350 4.449930 6 7 8 9 10 6 C 0.000000 7 C 2.563968 0.000000 8 C 3.738116 2.615512 0.000000 9 H 3.917123 4.595733 2.833694 0.000000 10 H 3.417677 5.347506 4.701529 2.487237 0.000000 11 H 2.158429 4.701521 5.347527 4.313802 2.481960 12 H 1.088048 2.833698 4.595746 5.005135 4.313802 13 H 2.758589 1.104229 3.629878 5.460440 5.876211 14 H 4.532453 3.629883 1.104229 2.633600 4.814996 15 S 3.772843 1.791336 1.791333 4.306392 5.675663 16 O 3.933908 2.641801 2.641772 4.446710 5.523790 17 O 5.053211 2.684661 2.684680 5.465226 7.051162 18 H 4.321238 3.019628 1.105002 3.340437 5.321305 19 H 3.182954 1.105002 3.019646 5.125525 5.984179 11 12 13 14 15 11 H 0.000000 12 H 2.487237 0.000000 13 H 4.814974 2.633637 0.000000 14 H 5.876281 5.460499 4.571461 0.000000 15 S 5.675704 4.306466 2.457785 2.457784 0.000000 16 O 5.523893 4.446905 2.902164 2.902131 1.445675 17 O 7.051182 5.465252 3.201666 3.201684 1.442105 18 H 5.984134 5.125447 4.104960 1.745811 2.448922 19 H 5.321287 3.340367 1.745811 4.104975 2.448918 16 17 18 19 16 O 0.000000 17 O 2.484877 0.000000 18 H 3.590934 2.870532 0.000000 19 H 3.590951 2.870491 3.019363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4332832 0.7380018 0.6608882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4291612143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000412 0.000000 0.000160 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885516101487E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.53D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203377 0.000002027 0.001666862 2 6 0.000203554 -0.000003398 0.001666578 3 6 0.000692372 0.000051209 0.000004310 4 6 0.001448622 -0.000007737 -0.002204369 5 6 0.001448111 0.000008870 -0.002203298 6 6 0.000691675 -0.000051444 0.000005907 7 6 0.000273358 0.000248830 0.001962225 8 6 0.000273421 -0.000250487 0.001962712 9 1 0.000055387 0.000004428 0.000008417 10 1 0.000156686 0.000006256 -0.000342137 11 1 0.000156619 -0.000006050 -0.000341952 12 1 0.000055281 -0.000004454 0.000008661 13 1 0.000027434 -0.000035011 0.000257997 14 1 0.000027468 0.000034841 0.000258129 15 16 -0.001904481 0.000000332 -0.000051923 16 8 -0.004255905 0.000001405 0.000443320 17 8 0.000301283 0.000000601 -0.003474101 18 1 0.000072847 -0.000136513 0.000186325 19 1 0.000072891 0.000136295 0.000186338 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255905 RMS 0.001052407 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003530413 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 8.05500 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687520 0.713207 -0.442164 2 6 0 0.687453 -0.712960 -0.442622 3 6 0 1.839872 -1.414449 -0.110598 4 6 0 2.985160 -0.697578 0.271794 5 6 0 2.985240 0.697155 0.272192 6 6 0 1.840023 1.414376 -0.109755 7 6 0 -0.675632 1.309125 -0.593904 8 6 0 -0.675746 -1.308653 -0.594827 9 1 0 1.846964 -2.502481 -0.107351 10 1 0 3.876237 -1.241377 0.583864 11 1 0 3.876385 1.240674 0.584556 12 1 0 1.847231 2.502406 -0.105862 13 1 0 -0.779044 2.284259 -0.085895 14 1 0 -0.779262 -2.284145 -0.087526 15 16 0 -1.655698 0.000019 0.136062 16 8 0 -1.445536 -0.000520 1.566336 17 8 0 -3.007306 0.000275 -0.367180 18 1 0 -0.939518 -1.516908 -1.647591 19 1 0 -0.939419 1.518166 -1.646508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426168 0.000000 3 C 2.442288 1.389386 0.000000 4 C 2.789121 2.406259 1.404212 0.000000 5 C 2.406258 2.789123 2.432543 1.394733 0.000000 6 C 1.389387 2.442289 2.828825 2.432543 1.404212 7 C 1.495435 2.443300 3.738876 4.263530 3.811380 8 C 2.443301 1.495436 2.563982 3.811388 4.263544 9 H 3.434685 2.158531 1.088060 2.167237 3.417221 10 H 3.878279 3.391347 2.158475 1.089552 2.156136 11 H 3.391347 3.878282 3.417646 2.156136 1.089552 12 H 2.158532 3.434686 3.916864 3.417221 2.167237 13 H 2.178518 3.355770 4.532082 4.815446 4.100849 14 H 3.355791 2.178524 2.759848 4.100875 4.815498 15 S 2.516675 2.516659 3.778964 4.694958 4.694980 16 O 3.015527 3.015481 3.950343 4.668276 4.668334 17 O 3.763726 3.763727 5.055928 6.066707 6.066716 18 H 3.012262 2.178375 3.177712 4.445047 4.898099 19 H 2.178379 3.012305 4.322465 4.898135 4.445044 6 7 8 9 10 6 C 0.000000 7 C 2.563981 0.000000 8 C 3.738887 2.617777 0.000000 9 H 3.916864 4.596582 2.833183 0.000000 10 H 3.417646 5.348991 4.702593 2.487189 0.000000 11 H 2.158475 4.702586 5.349010 4.313757 2.482052 12 H 1.088060 2.833186 4.596593 5.004887 4.313757 13 H 2.759851 1.104380 3.630248 5.459786 5.877953 14 H 4.532130 3.630253 1.104379 2.635360 4.817862 15 S 3.779008 1.790848 1.790845 4.311658 5.687169 16 O 3.950457 2.640938 2.640912 4.461120 5.552139 17 O 5.055942 2.683504 2.683521 5.467654 7.058990 18 H 4.322408 3.027599 1.105106 3.332893 5.314772 19 H 3.177684 1.105106 3.027616 5.128210 5.981654 11 12 13 14 15 11 H 0.000000 12 H 2.487189 0.000000 13 H 4.817841 2.635395 0.000000 14 H 5.878018 5.459841 4.568404 0.000000 15 S 5.687207 4.311726 2.456734 2.456733 0.000000 16 O 5.552234 4.461300 2.897291 2.897262 1.445632 17 O 7.059008 5.467675 3.203257 3.203274 1.442254 18 H 5.981611 5.128136 4.112605 1.745891 2.448551 19 H 5.314755 3.332827 1.745891 4.112620 2.448547 16 17 18 19 16 O 0.000000 17 O 2.485479 0.000000 18 H 3.589542 2.866539 0.000000 19 H 3.589558 2.866501 3.035074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4377414 0.7359074 0.6587230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3191323147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000407 0.000000 0.000154 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890863529951E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218575 -0.000000051 0.001583769 2 6 0.000218733 -0.000001223 0.001583506 3 6 0.000682832 0.000050311 -0.000028948 4 6 0.001379216 -0.000008518 -0.002127078 5 6 0.001378759 0.000009617 -0.002126075 6 6 0.000682216 -0.000050500 -0.000027462 7 6 0.000276316 0.000221637 0.001907158 8 6 0.000276376 -0.000223229 0.001907649 9 1 0.000055192 0.000004318 0.000003619 10 1 0.000147612 0.000005901 -0.000327899 11 1 0.000147553 -0.000005703 -0.000327727 12 1 0.000055101 -0.000004339 0.000003845 13 1 0.000027983 -0.000034538 0.000247914 14 1 0.000028016 0.000034379 0.000248046 15 16 -0.001817754 0.000000287 0.000030254 16 8 -0.004252748 0.000001268 0.000456347 17 8 0.000358959 0.000000594 -0.003369157 18 1 0.000068511 -0.000127763 0.000181116 19 1 0.000068552 0.000127551 0.000181123 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252748 RMS 0.001026016 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483751 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 8.29923 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688542 0.713149 -0.434364 2 6 0 0.688476 -0.712908 -0.434824 3 6 0 1.843238 -1.414312 -0.110838 4 6 0 2.992023 -0.697556 0.261235 5 6 0 2.992101 0.697140 0.261638 6 6 0 1.843386 1.414238 -0.109988 7 6 0 -0.674195 1.310174 -0.584362 8 6 0 -0.674309 -1.309710 -0.585283 9 1 0 1.850238 -2.502355 -0.107265 10 1 0 3.885959 -1.241419 0.564886 11 1 0 3.886103 1.240727 0.565588 12 1 0 1.850500 2.502278 -0.105763 13 1 0 -0.777343 2.282669 -0.070955 14 1 0 -0.777559 -2.282564 -0.072579 15 16 0 -1.659022 0.000020 0.136156 16 8 0 -1.461599 -0.000515 1.568196 17 8 0 -3.005977 0.000278 -0.379836 18 1 0 -0.935633 -1.524550 -1.637454 19 1 0 -0.935532 1.525796 -1.636370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426057 0.000000 3 C 2.442147 1.389392 0.000000 4 C 2.789260 2.406462 1.404238 0.000000 5 C 2.406462 2.789261 2.432458 1.394696 0.000000 6 C 1.389392 2.442148 2.828550 2.432458 1.404237 7 C 1.495324 2.443787 3.739588 4.264642 3.812251 8 C 2.443788 1.495324 2.563997 3.812258 4.264655 9 H 3.434530 2.158496 1.088072 2.167202 3.417119 10 H 3.878441 3.391554 2.158518 1.089547 2.156143 11 H 3.391553 3.878444 3.417613 2.156142 1.089547 12 H 2.158496 3.434531 3.916600 3.417119 2.167202 13 H 2.178136 3.354773 4.531743 4.816659 4.102832 14 H 3.354793 2.178142 2.761141 4.102856 4.816707 15 S 2.518949 2.518934 3.785124 4.704729 4.704749 16 O 3.023685 3.023643 3.967358 4.693481 4.693534 17 O 3.763061 3.763062 5.058489 6.072392 6.072400 18 H 3.015405 2.177800 3.172512 4.440205 4.895871 19 H 2.177804 3.015445 4.323545 4.895905 4.440203 6 7 8 9 10 6 C 0.000000 7 C 2.563996 0.000000 8 C 3.739597 2.619885 0.000000 9 H 3.916600 4.597365 2.832708 0.000000 10 H 3.417613 5.350365 4.703572 2.487148 0.000000 11 H 2.158518 4.703565 5.350382 4.313715 2.482146 12 H 1.088071 2.832711 4.597375 5.004633 4.313715 13 H 2.761144 1.104523 3.630473 5.459116 5.879615 14 H 4.531788 3.630479 1.104523 2.637200 4.820657 15 S 3.785164 1.790401 1.790398 4.316947 5.698402 16 O 3.967462 2.640344 2.640320 4.476007 5.580577 17 O 5.058500 2.682324 2.682341 5.469944 7.066334 18 H 4.323491 3.035295 1.105220 3.325456 5.308315 19 H 3.172486 1.105220 3.035312 5.130757 5.979112 11 12 13 14 15 11 H 0.000000 12 H 2.487148 0.000000 13 H 4.820638 2.637232 0.000000 14 H 5.879674 5.459167 4.565233 0.000000 15 S 5.698436 4.317009 2.455757 2.455756 0.000000 16 O 5.580665 4.476171 2.892741 2.892715 1.445585 17 O 7.066350 5.469962 3.204922 3.204937 1.442406 18 H 5.979071 5.130688 4.119938 1.745969 2.448121 19 H 5.308299 3.325394 1.745969 4.119952 2.448117 16 17 18 19 16 O 0.000000 17 O 2.485947 0.000000 18 H 3.588247 2.862346 0.000000 19 H 3.588261 2.862311 3.050346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4419640 0.7338152 0.6565940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2080025427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896063381309E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227429 -0.000001538 0.001510126 2 6 0.000227572 0.000000343 0.001509884 3 6 0.000668221 0.000049404 -0.000056094 4 6 0.001311042 -0.000009130 -0.002054844 5 6 0.001310635 0.000010204 -0.002053914 6 6 0.000667673 -0.000049556 -0.000054712 7 6 0.000276083 0.000203219 0.001861283 8 6 0.000276138 -0.000204756 0.001861761 9 1 0.000054442 0.000004215 -0.000000337 10 1 0.000138953 0.000005606 -0.000314829 11 1 0.000138902 -0.000005415 -0.000314669 12 1 0.000054361 -0.000004232 -0.000000127 13 1 0.000028459 -0.000034505 0.000240321 14 1 0.000028492 0.000034353 0.000240449 15 16 -0.001734095 0.000000246 0.000089335 16 8 -0.004216617 0.000001153 0.000452937 17 8 0.000413132 0.000000594 -0.003271311 18 1 0.000064571 -0.000121709 0.000177368 19 1 0.000064609 0.000121503 0.000177372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216617 RMS 0.000999530 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003478156 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 8.54347 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689628 0.713084 -0.426705 2 6 0 0.689563 -0.712848 -0.427166 3 6 0 1.846618 -1.414173 -0.111210 4 6 0 2.998729 -0.697540 0.250740 5 6 0 2.998806 0.697128 0.251147 6 6 0 1.846763 1.414099 -0.110354 7 6 0 -0.672725 1.311176 -0.574774 8 6 0 -0.672838 -1.310720 -0.575692 9 1 0 1.853549 -2.502227 -0.107396 10 1 0 3.895389 -1.241461 0.546122 11 1 0 3.895530 1.240779 0.546833 12 1 0 1.853806 2.502149 -0.105882 13 1 0 -0.775569 2.281014 -0.056013 14 1 0 -0.775783 -2.280920 -0.057629 15 16 0 -1.662278 0.000020 0.136347 16 8 0 -1.477929 -0.000511 1.570082 17 8 0 -3.004409 0.000280 -0.392482 18 1 0 -0.931864 -1.532091 -1.627205 19 1 0 -0.931760 1.533325 -1.626121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425932 0.000000 3 C 2.442004 1.389410 0.000000 4 C 2.789397 2.406666 1.404255 0.000000 5 C 2.406665 2.789399 2.432372 1.394668 0.000000 6 C 1.389411 2.442005 2.828272 2.432372 1.404255 7 C 1.495208 2.444236 3.740255 4.265676 3.813049 8 C 2.444237 1.495208 2.564002 3.813055 4.265687 9 H 3.434369 2.158470 1.088082 2.167163 3.417022 10 H 3.878601 3.391761 2.158559 1.089542 2.156155 11 H 3.391761 3.878603 3.417577 2.156154 1.089542 12 H 2.158470 3.434370 3.916332 3.417022 2.167163 13 H 2.177756 3.353741 4.531371 4.817801 4.104747 14 H 3.353760 2.177761 2.762446 4.104769 4.817845 15 S 2.521299 2.521286 3.791250 4.714304 4.714323 16 O 3.032273 3.032234 3.984695 4.718790 4.718839 17 O 3.762336 3.762338 5.060856 6.077694 6.077701 18 H 3.018485 2.177218 3.167351 4.435394 4.893649 19 H 2.177222 3.018522 4.324591 4.893681 4.435393 6 7 8 9 10 6 C 0.000000 7 C 2.564001 0.000000 8 C 3.740263 2.621896 0.000000 9 H 3.916332 4.598102 2.832247 0.000000 10 H 3.417577 5.351639 4.704463 2.487112 0.000000 11 H 2.158559 4.704457 5.351654 4.313675 2.482241 12 H 1.088082 2.832249 4.598111 5.004376 4.313675 13 H 2.762448 1.104661 3.630589 5.458415 5.881178 14 H 4.531412 3.630594 1.104661 2.639098 4.823364 15 S 3.791286 1.789983 1.789980 4.322232 5.709366 16 O 3.984791 2.639939 2.639918 4.491243 5.609011 17 O 5.060865 2.681125 2.681140 5.472072 7.073198 18 H 4.324540 3.042850 1.105341 3.318058 5.301905 19 H 3.167327 1.105341 3.042865 5.133239 5.976575 11 12 13 14 15 11 H 0.000000 12 H 2.487113 0.000000 13 H 4.823347 2.639128 0.000000 14 H 5.881233 5.458463 4.561935 0.000000 15 S 5.709396 4.322287 2.454830 2.454829 0.000000 16 O 5.609091 4.491394 2.888399 2.888376 1.445537 17 O 7.073211 5.472088 3.206664 3.206677 1.442559 18 H 5.976537 5.133174 4.127087 1.746046 2.447649 19 H 5.301891 3.318000 1.746046 4.127100 2.447646 16 17 18 19 16 O 0.000000 17 O 2.486322 0.000000 18 H 3.587000 2.857997 0.000000 19 H 3.587013 2.857965 3.065416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4459811 0.7317387 0.6545047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0967571464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901119830008E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231847 -0.000002590 0.001443830 2 6 0.000231976 0.000001458 0.001443605 3 6 0.000650148 0.000048501 -0.000077960 4 6 0.001244744 -0.000009631 -0.001986888 5 6 0.001244376 0.000010685 -0.001986018 6 6 0.000649660 -0.000048623 -0.000076684 7 6 0.000273630 0.000190512 0.001821009 8 6 0.000273679 -0.000192000 0.001821465 9 1 0.000053287 0.000004120 -0.000003538 10 1 0.000130705 0.000005361 -0.000302754 11 1 0.000130660 -0.000005176 -0.000302606 12 1 0.000053215 -0.000004133 -0.000003343 13 1 0.000028827 -0.000034763 0.000234284 14 1 0.000028859 0.000034616 0.000234407 15 16 -0.001653551 0.000000210 0.000131646 16 8 -0.004157643 0.000001054 0.000438286 17 8 0.000463589 0.000000597 -0.003177805 18 1 0.000060979 -0.000117384 0.000174530 19 1 0.000061015 0.000117184 0.000174534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157643 RMS 0.000972972 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003504015 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 8.78771 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690761 0.713013 -0.419165 2 6 0 0.690696 -0.712783 -0.419627 3 6 0 1.849995 -1.414033 -0.111696 4 6 0 3.005278 -0.697527 0.240298 5 6 0 3.005352 0.697121 0.240710 6 6 0 1.850137 1.413958 -0.110833 7 6 0 -0.671231 1.312150 -0.565120 8 6 0 -0.671343 -1.311701 -0.566036 9 1 0 1.856875 -2.502097 -0.107713 10 1 0 3.904539 -1.241504 0.527541 11 1 0 3.904676 1.240832 0.528261 12 1 0 1.857127 2.502019 -0.106187 13 1 0 -0.773727 2.279291 -0.040993 14 1 0 -0.773939 -2.279206 -0.042602 15 16 0 -1.665466 0.000020 0.136614 16 8 0 -1.494455 -0.000507 1.571953 17 8 0 -3.002607 0.000282 -0.405122 18 1 0 -0.928204 -1.539612 -1.616815 19 1 0 -0.928098 1.540833 -1.615730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425796 0.000000 3 C 2.441861 1.389441 0.000000 4 C 2.789534 2.406870 1.404265 0.000000 5 C 2.406869 2.789535 2.432285 1.394648 0.000000 6 C 1.389441 2.441861 2.827991 2.432285 1.404265 7 C 1.495088 2.444661 3.740888 4.266639 3.813775 8 C 2.444661 1.495089 2.563990 3.813781 4.266649 9 H 3.434203 2.158450 1.088093 2.167121 3.416927 10 H 3.878757 3.391970 2.158597 1.089537 2.156171 11 H 3.391970 3.878759 3.417538 2.156171 1.089537 12 H 2.158450 3.434204 3.916062 3.416927 2.167121 13 H 2.177376 3.352671 4.530955 4.818863 4.106587 14 H 3.352689 2.177380 2.763753 4.106607 4.818904 15 S 2.523699 2.523687 3.797324 4.723682 4.723699 16 O 3.041189 3.041154 4.002259 4.744127 4.744171 17 O 3.761535 3.761537 5.063015 6.082613 6.082619 18 H 3.021545 2.176636 3.162205 4.430605 4.891445 19 H 2.176639 3.021579 4.325638 4.891476 4.430603 6 7 8 9 10 6 C 0.000000 7 C 2.563988 0.000000 8 C 3.740895 2.623851 0.000000 9 H 3.916062 4.598805 2.831782 0.000000 10 H 3.417538 5.352824 4.705267 2.487081 0.000000 11 H 2.158597 4.705262 5.352837 4.313638 2.482336 12 H 1.088093 2.831784 4.598813 5.004116 4.313637 13 H 2.763755 1.104797 3.630616 5.457672 5.882635 14 H 4.530993 3.630621 1.104796 2.641042 4.825977 15 S 3.797357 1.789586 1.789584 4.327490 5.720067 16 O 4.002346 2.639668 2.639648 4.506733 5.637376 17 O 5.063023 2.679908 2.679922 5.474021 7.079587 18 H 4.325591 3.050351 1.105467 3.310654 5.295521 19 H 3.162183 1.105467 3.050366 5.135705 5.974059 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 4.825961 2.641070 0.000000 14 H 5.882686 5.457716 4.558497 0.000000 15 S 5.720095 4.327541 2.453939 2.453938 0.000000 16 O 5.637449 4.506871 2.884185 2.884164 1.445491 17 O 7.079599 5.474035 3.208484 3.208496 1.442714 18 H 5.974023 5.135644 4.134138 1.746123 2.447149 19 H 5.295507 3.310600 1.746122 4.134150 2.447146 16 17 18 19 16 O 0.000000 17 O 2.486634 0.000000 18 H 3.585768 2.853528 0.000000 19 H 3.585779 2.853499 3.080445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498158 0.7296872 0.6524571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9860793566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906035977896E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233174 -0.000003287 0.001383344 2 6 0.000233292 0.000002213 0.001383139 3 6 0.000629757 0.000047605 -0.000095382 4 6 0.001180677 -0.000010029 -0.001922512 5 6 0.001180349 0.000011064 -0.001921712 6 6 0.000629320 -0.000047701 -0.000094202 7 6 0.000269640 0.000181451 0.001783981 8 6 0.000269683 -0.000182895 0.001784407 9 1 0.000051844 0.000004032 -0.000006089 10 1 0.000122855 0.000005158 -0.000291521 11 1 0.000122814 -0.000004979 -0.000291384 12 1 0.000051780 -0.000004042 -0.000005910 13 1 0.000029074 -0.000035209 0.000229176 14 1 0.000029104 0.000035066 0.000229294 15 16 -0.001576100 0.000000182 0.000161745 16 8 -0.004082955 0.000000965 0.000416058 17 8 0.000510268 0.000000599 -0.003086907 18 1 0.000057696 -0.000114130 0.000172234 19 1 0.000057730 0.000113936 0.000172239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004082955 RMS 0.000946422 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003552828 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 9.03195 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691928 0.712938 -0.411727 2 6 0 0.691864 -0.712714 -0.412189 3 6 0 1.853355 -1.413891 -0.112280 4 6 0 3.011668 -0.697517 0.229901 5 6 0 3.011741 0.697117 0.230317 6 6 0 1.853495 1.413816 -0.111410 7 6 0 -0.669718 1.313109 -0.555387 8 6 0 -0.669830 -1.312668 -0.556301 9 1 0 1.860198 -2.501966 -0.108188 10 1 0 3.913418 -1.241546 0.509115 11 1 0 3.913551 1.240884 0.509844 12 1 0 1.860446 2.501887 -0.106650 13 1 0 -0.771823 2.277492 -0.025850 14 1 0 -0.772033 -2.277418 -0.027451 15 16 0 -1.668588 0.000021 0.136940 16 8 0 -1.511126 -0.000503 1.573783 17 8 0 -3.000570 0.000285 -0.417758 18 1 0 -0.924643 -1.547164 -1.606265 19 1 0 -0.924535 1.548373 -1.605178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425652 0.000000 3 C 2.441717 1.389481 0.000000 4 C 2.789670 2.407073 1.404268 0.000000 5 C 2.407073 2.789671 2.432198 1.394634 0.000000 6 C 1.389481 2.441718 2.827708 2.432198 1.404268 7 C 1.494966 2.445070 3.741493 4.267539 3.814435 8 C 2.445070 1.494966 2.563955 3.814440 4.267548 9 H 3.434035 2.158435 1.088103 2.167077 3.416836 10 H 3.878911 3.392179 2.158633 1.089532 2.156192 11 H 3.392178 3.878913 3.417497 2.156191 1.089532 12 H 2.158435 3.434035 3.915789 3.416836 2.167077 13 H 2.176993 3.351562 4.530490 4.819843 4.108352 14 H 3.351579 2.176997 2.765056 4.108371 4.819880 15 S 2.526128 2.526117 3.803333 4.732863 4.732879 16 O 3.050360 3.050327 4.019976 4.769436 4.769476 17 O 3.760646 3.760647 5.064958 6.087150 6.087155 18 H 3.024614 2.176056 3.157060 4.425828 4.889269 19 H 2.176059 3.024646 4.326711 4.889297 4.425827 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741499 2.625777 0.000000 9 H 3.915789 4.599484 2.831303 0.000000 10 H 3.417496 5.353929 4.705989 2.487054 0.000000 11 H 2.158633 4.705984 5.353941 4.313601 2.482430 12 H 1.088103 2.831305 4.599491 5.003853 4.313601 13 H 2.765058 1.104930 3.630569 5.456879 5.883986 14 H 4.530525 3.630574 1.104930 2.643025 4.828497 15 S 3.803362 1.789206 1.789204 4.332707 5.730514 16 O 4.020056 2.639490 2.639472 4.522407 5.665632 17 O 5.064965 2.678679 2.678691 5.475779 7.085511 18 H 4.326667 3.057857 1.105597 3.303214 5.289147 19 H 3.157040 1.105597 3.057871 5.138186 5.971572 11 12 13 14 15 11 H 0.000000 12 H 2.487054 0.000000 13 H 4.828484 2.643051 0.000000 14 H 5.884033 5.456920 4.554911 0.000000 15 S 5.730539 4.332753 2.453073 2.453072 0.000000 16 O 5.665699 4.522534 2.880045 2.880026 1.445445 17 O 7.085521 5.475790 3.210387 3.210397 1.442868 18 H 5.971538 5.138130 4.141143 1.746200 2.446630 19 H 5.289135 3.303164 1.746200 4.141154 2.446628 16 17 18 19 16 O 0.000000 17 O 2.486901 0.000000 18 H 3.584526 2.848968 0.000000 19 H 3.584537 2.848942 3.095537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4534866 0.7276667 0.6504524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8764413784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910814377356E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232341 -0.000003715 0.001327530 2 6 0.000232447 0.000002689 0.001327340 3 6 0.000607895 0.000046717 -0.000109103 4 6 0.001119003 -0.000010344 -0.001861152 5 6 0.001118708 0.000011362 -0.001860413 6 6 0.000607506 -0.000046791 -0.000108018 7 6 0.000264585 0.000174659 0.001748686 8 6 0.000264624 -0.000176061 0.001749080 9 1 0.000050205 0.000003949 -0.000008098 10 1 0.000115383 0.000004990 -0.000280995 11 1 0.000115348 -0.000004816 -0.000280869 12 1 0.000050147 -0.000003956 -0.000007933 13 1 0.000029197 -0.000035774 0.000224591 14 1 0.000029226 0.000035635 0.000224702 15 16 -0.001501672 0.000000154 0.000182915 16 8 -0.003997552 0.000000888 0.000388823 17 8 0.000553208 0.000000601 -0.002997575 18 1 0.000054684 -0.000111515 0.000170240 19 1 0.000054716 0.000111328 0.000170247 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997552 RMS 0.000919970 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003624049 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 9.27620 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693122 0.712859 -0.404375 2 6 0 0.693058 -0.712641 -0.404839 3 6 0 1.856689 -1.413749 -0.112948 4 6 0 3.017902 -0.697510 0.219540 5 6 0 3.017973 0.697116 0.219959 6 6 0 1.856827 1.413674 -0.112072 7 6 0 -0.668192 1.314061 -0.545568 8 6 0 -0.668304 -1.313628 -0.546480 9 1 0 1.863505 -2.501834 -0.108795 10 1 0 3.922036 -1.241587 0.490822 11 1 0 3.922166 1.240936 0.491559 12 1 0 1.863749 2.501755 -0.107247 13 1 0 -0.769861 2.275616 -0.010554 14 1 0 -0.770070 -2.275551 -0.012148 15 16 0 -1.671644 0.000021 0.137312 16 8 0 -1.527906 -0.000499 1.575549 17 8 0 -2.998304 0.000288 -0.430389 18 1 0 -0.921175 -1.554780 -1.595544 19 1 0 -0.921064 1.555977 -1.594456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425500 0.000000 3 C 2.441574 1.389529 0.000000 4 C 2.789805 2.407276 1.404265 0.000000 5 C 2.407276 2.789806 2.432110 1.394626 0.000000 6 C 1.389530 2.441575 2.827424 2.432110 1.404265 7 C 1.494842 2.445471 3.742076 4.268383 3.815031 8 C 2.445471 1.494842 2.563896 3.815036 4.268391 9 H 3.433863 2.158425 1.088114 2.167030 3.416746 10 H 3.879062 3.392387 2.158665 1.089528 2.156215 11 H 3.392387 3.879063 3.417452 2.156215 1.089528 12 H 2.158425 3.433864 3.915515 3.416746 2.167030 13 H 2.176607 3.350413 4.529974 4.820743 4.110047 14 H 3.350428 2.176611 2.766356 4.110063 4.820777 15 S 2.528573 2.528563 3.809267 4.741851 4.741865 16 O 3.059729 3.059699 4.037794 4.794680 4.794716 17 O 3.759662 3.759663 5.066678 6.091310 6.091314 18 H 3.027710 2.175482 3.151906 4.421059 4.887123 19 H 2.175485 3.027740 4.327823 4.887150 4.421059 6 7 8 9 10 6 C 0.000000 7 C 2.563895 0.000000 8 C 3.742082 2.627690 0.000000 9 H 3.915515 4.600143 2.830805 0.000000 10 H 3.417452 5.354963 4.706634 2.487029 0.000000 11 H 2.158665 4.706629 5.354973 4.313565 2.482524 12 H 1.088114 2.830806 4.600149 5.003589 4.313565 13 H 2.766358 1.105063 3.630455 5.456032 5.885234 14 H 4.530006 3.630459 1.105062 2.645044 4.830933 15 S 3.809293 1.788839 1.788837 4.337871 5.740715 16 O 4.037867 2.639378 2.639361 4.538211 5.693750 17 O 5.066683 2.677441 2.677452 5.477337 7.090978 18 H 4.327783 3.065404 1.105728 3.295721 5.282774 19 H 3.151887 1.105728 3.065417 5.140705 5.969117 11 12 13 14 15 11 H 0.000000 12 H 2.487029 0.000000 13 H 4.830920 2.645069 0.000000 14 H 5.885277 5.456070 4.551167 0.000000 15 S 5.740738 4.337913 2.452225 2.452224 0.000000 16 O 5.693811 4.538326 2.875944 2.875927 1.445402 17 O 7.090987 5.477345 3.212372 3.212381 1.443021 18 H 5.969085 5.140652 4.148135 1.746278 2.446099 19 H 5.282763 3.295674 1.746278 4.148145 2.446097 16 17 18 19 16 O 0.000000 17 O 2.487138 0.000000 18 H 3.583259 2.844343 0.000000 19 H 3.583268 2.844318 3.110758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570080 0.7256810 0.6484909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7681688732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000375 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915457292463E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229990 -0.000003941 0.001275515 2 6 0.000230086 0.000002959 0.001275344 3 6 0.000585180 0.000045834 -0.000119775 4 6 0.001059757 -0.000010601 -0.001802339 5 6 0.001059494 0.000011600 -0.001801653 6 6 0.000584833 -0.000045888 -0.000118780 7 6 0.000258800 0.000169240 0.001714187 8 6 0.000258833 -0.000170602 0.001714548 9 1 0.000048435 0.000003870 -0.000009659 10 1 0.000108270 0.000004850 -0.000271064 11 1 0.000108239 -0.000004681 -0.000270948 12 1 0.000048384 -0.000003875 -0.000009507 13 1 0.000029206 -0.000036407 0.000220265 14 1 0.000029231 0.000036271 0.000220371 15 16 -0.001430174 0.000000133 0.000197524 16 8 -0.003904921 0.000000817 0.000358398 17 8 0.000592505 0.000000601 -0.002909226 18 1 0.000051910 -0.000109257 0.000168394 19 1 0.000051941 0.000109077 0.000168403 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904921 RMS 0.000893692 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003712637 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 9.52044 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694334 0.712778 -0.397099 2 6 0 0.694271 -0.712565 -0.397564 3 6 0 1.859990 -1.413607 -0.113689 4 6 0 3.023981 -0.697505 0.209208 5 6 0 3.024051 0.697117 0.209631 6 6 0 1.860126 1.413531 -0.112807 7 6 0 -0.666655 1.315013 -0.535659 8 6 0 -0.666767 -1.314588 -0.536569 9 1 0 1.866786 -2.501701 -0.109515 10 1 0 3.930401 -1.241628 0.472642 11 1 0 3.930528 1.240988 0.473386 12 1 0 1.867026 2.501622 -0.107957 13 1 0 -0.767847 2.273657 0.004912 14 1 0 -0.768054 -2.273603 0.003325 15 16 0 -1.674636 0.000021 0.137720 16 8 0 -1.544766 -0.000496 1.577235 17 8 0 -2.995809 0.000290 -0.443012 18 1 0 -0.917791 -1.562480 -1.584645 19 1 0 -0.917678 1.563666 -1.583555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425343 0.000000 3 C 2.441432 1.389585 0.000000 4 C 2.789939 2.407478 1.404257 0.000000 5 C 2.407477 2.789940 2.432022 1.394622 0.000000 6 C 1.389585 2.441432 2.827139 2.432022 1.404257 7 C 1.494717 2.445866 3.742641 4.269175 3.815569 8 C 2.445866 1.494717 2.563813 3.815573 4.269182 9 H 3.433690 2.158419 1.088124 2.166981 3.416659 10 H 3.879211 3.392595 2.158694 1.089524 2.156241 11 H 3.392595 3.879212 3.417405 2.156241 1.089524 12 H 2.158419 3.433690 3.915240 3.416659 2.166981 13 H 2.176219 3.349223 4.529405 4.821566 4.111676 14 H 3.349237 2.176222 2.767653 4.111691 4.821597 15 S 2.531022 2.531013 3.815119 4.750648 4.750660 16 O 3.069255 3.069228 4.055672 4.819831 4.819865 17 O 3.758577 3.758579 5.068170 6.095095 6.095098 18 H 3.030844 2.174916 3.146736 4.416294 4.885010 19 H 2.174919 3.030872 4.328984 4.885035 4.416294 6 7 8 9 10 6 C 0.000000 7 C 2.563812 0.000000 8 C 3.742646 2.629601 0.000000 9 H 3.915240 4.600786 2.830284 0.000000 10 H 3.417405 5.355932 4.707206 2.487006 0.000000 11 H 2.158694 4.707202 5.355941 4.313529 2.482616 12 H 1.088124 2.830285 4.600791 5.003324 4.313529 13 H 2.767655 1.105195 3.630278 5.455129 5.886385 14 H 4.529434 3.630282 1.105194 2.647101 4.833292 15 S 3.815143 1.788482 1.788480 4.342973 5.750678 16 O 4.055738 2.639312 2.639297 4.554102 5.721712 17 O 5.068174 2.676198 2.676208 5.478687 7.095996 18 H 4.328946 3.073013 1.105860 3.288163 5.276395 19 H 3.146718 1.105860 3.073024 5.143272 5.966698 11 12 13 14 15 11 H 0.000000 12 H 2.487006 0.000000 13 H 4.833281 2.647124 0.000000 14 H 5.886424 5.455163 4.547260 0.000000 15 S 5.750699 4.343010 2.451392 2.451391 0.000000 16 O 5.721767 4.554206 2.871859 2.871844 1.445362 17 O 7.096003 5.478694 3.214443 3.214451 1.443173 18 H 5.966668 5.143223 4.155132 1.746358 2.445561 19 H 5.276385 3.288120 1.746357 4.155142 2.445559 16 17 18 19 16 O 0.000000 17 O 2.487353 0.000000 18 H 3.581952 2.839672 0.000000 19 H 3.581960 2.839650 3.126146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4603917 0.7237327 0.6465726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6614854691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000368 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.919966831688E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226563 -0.000004026 0.001226635 2 6 0.000226648 0.000003086 0.001226478 3 6 0.000562066 0.000044957 -0.000127948 4 6 0.001002899 -0.000010826 -0.001745682 5 6 0.001002662 0.000011807 -0.001745050 6 6 0.000561755 -0.000044994 -0.000127036 7 6 0.000252518 0.000164612 0.001679924 8 6 0.000252544 -0.000165934 0.001680253 9 1 0.000046587 0.000003794 -0.000010856 10 1 0.000101494 0.000004732 -0.000261635 11 1 0.000101467 -0.000004567 -0.000261528 12 1 0.000046542 -0.000003797 -0.000010716 13 1 0.000029108 -0.000037075 0.000216040 14 1 0.000029133 0.000036942 0.000216139 15 16 -0.001361496 0.000000111 0.000207267 16 8 -0.003807505 0.000000753 0.000326071 17 8 0.000628298 0.000000600 -0.002821562 18 1 0.000049345 -0.000107176 0.000166598 19 1 0.000049372 0.000107002 0.000166610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807505 RMS 0.000867649 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003816748 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 9.76468 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695561 0.712695 -0.389889 2 6 0 0.695498 -0.712487 -0.390354 3 6 0 1.863253 -1.413464 -0.114494 4 6 0 3.029908 -0.697503 0.198900 5 6 0 3.029977 0.697120 0.199327 6 6 0 1.863387 1.413389 -0.113607 7 6 0 -0.665111 1.315966 -0.525660 8 6 0 -0.665223 -1.315549 -0.526568 9 1 0 1.870033 -2.501569 -0.110331 10 1 0 3.938521 -1.241668 0.454558 11 1 0 3.938646 1.241039 0.455310 12 1 0 1.870270 2.501490 -0.108763 13 1 0 -0.765786 2.271612 0.020555 14 1 0 -0.765992 -2.271569 0.018975 15 16 0 -1.677564 0.000022 0.138157 16 8 0 -1.561687 -0.000493 1.578830 17 8 0 -2.993089 0.000293 -0.455623 18 1 0 -0.914486 -1.570276 -1.573565 19 1 0 -0.914371 1.571449 -1.572473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425182 0.000000 3 C 2.441290 1.389647 0.000000 4 C 2.790072 2.407678 1.404244 0.000000 5 C 2.407678 2.790073 2.431933 1.394623 0.000000 6 C 1.389647 2.441291 2.826853 2.431933 1.404244 7 C 1.494590 2.446260 3.743190 4.269919 3.816052 8 C 2.446260 1.494590 2.563705 3.816056 4.269926 9 H 3.433515 2.158416 1.088134 2.166930 3.416573 10 H 3.879358 3.392803 2.158721 1.089521 2.156269 11 H 3.392803 3.879359 3.417356 2.156269 1.089521 12 H 2.158416 3.433516 3.914964 3.416573 2.166930 13 H 2.175827 3.347992 4.528783 4.822317 4.113247 14 H 3.348005 2.175831 2.768950 4.113260 4.822346 15 S 2.533468 2.533459 3.820884 4.759256 4.759267 16 O 3.078905 3.078881 4.073579 4.844871 4.844901 17 O 3.757390 3.757391 5.069431 6.098509 6.098512 18 H 3.034023 2.174359 3.141546 4.411531 4.882931 19 H 2.174362 3.034048 4.330197 4.882955 4.411531 6 7 8 9 10 6 C 0.000000 7 C 2.563704 0.000000 8 C 3.743194 2.631515 0.000000 9 H 3.914965 4.601416 2.829739 0.000000 10 H 3.417356 5.356842 4.707710 2.486985 0.000000 11 H 2.158721 4.707707 5.356850 4.313493 2.482707 12 H 1.088134 2.829740 4.601420 5.003059 4.313493 13 H 2.768952 1.105327 3.630039 5.454167 5.887445 14 H 4.528810 3.630043 1.105326 2.649198 4.835584 15 S 3.820906 1.788134 1.788132 4.348005 5.760409 16 O 4.073639 2.639278 2.639265 4.570049 5.749504 17 O 5.069435 2.674954 2.674964 5.479826 7.100572 18 H 4.330162 3.080695 1.105993 3.280535 5.270005 19 H 3.141530 1.105993 3.080706 5.145896 5.964315 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 4.835574 2.649219 0.000000 14 H 5.887480 5.454198 4.543181 0.000000 15 S 5.760428 4.348038 2.450570 2.450570 0.000000 16 O 5.749553 4.570144 2.867776 2.867763 1.445325 17 O 7.100578 5.479832 3.216600 3.216607 1.443323 18 H 5.964287 5.145851 4.162143 1.746438 2.445018 19 H 5.269996 3.280495 1.746438 4.162153 2.445017 16 17 18 19 16 O 0.000000 17 O 2.487551 0.000000 18 H 3.580598 2.834973 0.000000 19 H 3.580605 2.834952 3.141725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4636471 0.7218231 0.6446973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5565445943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000361 0.000000 0.000188 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924345017714E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.90D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222421 -0.000003917 0.001180377 2 6 0.000222499 0.000003016 0.001180230 3 6 0.000538759 0.000044085 -0.000134103 4 6 0.000948410 -0.000010937 -0.001690866 5 6 0.000948199 0.000011899 -0.001690288 6 6 0.000538483 -0.000044108 -0.000133269 7 6 0.000245893 0.000160408 0.001645582 8 6 0.000245916 -0.000161691 0.001645878 9 1 0.000044697 0.000003719 -0.000011754 10 1 0.000095033 0.000004632 -0.000252628 11 1 0.000095009 -0.000004471 -0.000252530 12 1 0.000044656 -0.000003721 -0.000011626 13 1 0.000028918 -0.000037755 0.000211816 14 1 0.000028941 0.000037625 0.000211911 15 16 -0.001295506 0.000000094 0.000213400 16 8 -0.003707021 0.000000694 0.000292742 17 8 0.000660745 0.000000597 -0.002734474 18 1 0.000046960 -0.000105163 0.000164795 19 1 0.000046987 0.000104994 0.000164809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003707021 RMS 0.000841889 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003934604 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 10.00893 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696799 0.712609 -0.382738 2 6 0 0.696737 -0.712407 -0.383204 3 6 0 1.866473 -1.413322 -0.115355 4 6 0 3.035685 -0.697503 0.188612 5 6 0 3.035752 0.697126 0.189043 6 6 0 1.866605 1.413246 -0.114464 7 6 0 -0.663562 1.316922 -0.515570 8 6 0 -0.663674 -1.316513 -0.516476 9 1 0 1.873241 -2.501436 -0.111229 10 1 0 3.946405 -1.241707 0.436559 11 1 0 3.946527 1.241089 0.437318 12 1 0 1.873475 2.501357 -0.109652 13 1 0 -0.763682 2.269480 0.036379 14 1 0 -0.763886 -2.269447 0.034806 15 16 0 -1.680429 0.000022 0.138619 16 8 0 -1.578653 -0.000490 1.580322 17 8 0 -2.990146 0.000296 -0.468219 18 1 0 -0.911254 -1.578172 -1.562303 19 1 0 -0.911137 1.579334 -1.561209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425017 0.000000 3 C 2.441150 1.389715 0.000000 4 C 2.790205 2.407878 1.404226 0.000000 5 C 2.407877 2.790205 2.431843 1.394628 0.000000 6 C 1.389715 2.441150 2.826568 2.431843 1.404226 7 C 1.494463 2.446653 3.743725 4.270621 3.816484 8 C 2.446653 1.494463 2.563574 3.816487 4.270626 9 H 3.433340 2.158416 1.088144 2.166878 3.416489 10 H 3.879502 3.393010 2.158745 1.089517 2.156299 11 H 3.393009 3.879503 3.417305 2.156299 1.089517 12 H 2.158416 3.433340 3.914689 3.416489 2.166878 13 H 2.175433 3.346718 4.528108 4.823002 4.114767 14 H 3.346730 2.175436 2.770250 4.114779 4.823028 15 S 2.535904 2.535896 3.826559 4.767680 4.767689 16 O 3.088656 3.088634 4.091492 4.869784 4.869811 17 O 3.756097 3.756099 5.070461 6.101556 6.101559 18 H 3.037250 2.173811 3.136335 4.406768 4.880886 19 H 2.173813 3.037273 4.331466 4.880908 4.406768 6 7 8 9 10 6 C 0.000000 7 C 2.563573 0.000000 8 C 3.743729 2.633435 0.000000 9 H 3.914689 4.602034 2.829170 0.000000 10 H 3.417305 5.357698 4.708152 2.486966 0.000000 11 H 2.158745 4.708149 5.357705 4.313458 2.482796 12 H 1.088143 2.829171 4.602038 5.002794 4.313458 13 H 2.770252 1.105458 3.629737 5.453145 5.888421 14 H 4.528133 3.629741 1.105458 2.651336 4.837819 15 S 3.826578 1.787794 1.787793 4.352963 5.769915 16 O 4.091546 2.639267 2.639255 4.586028 5.777117 17 O 5.070463 2.673713 2.673721 5.480751 7.104712 18 H 4.331434 3.088457 1.106126 3.272834 5.263602 19 H 3.136321 1.106126 3.088467 5.148581 5.961968 11 12 13 14 15 11 H 0.000000 12 H 2.486966 0.000000 13 H 4.837810 2.651356 0.000000 14 H 5.888452 5.453174 4.538927 0.000000 15 S 5.769931 4.352993 2.449759 2.449758 0.000000 16 O 5.777161 4.586113 2.863687 2.863674 1.445291 17 O 7.104717 5.480756 3.218844 3.218850 1.443472 18 H 5.961942 5.148540 4.169171 1.746521 2.444475 19 H 5.263594 3.272798 1.746520 4.169179 2.444474 16 17 18 19 16 O 0.000000 17 O 2.487737 0.000000 18 H 3.579189 2.830260 0.000000 19 H 3.579195 2.830241 3.157506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4667819 0.7199533 0.6428648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4534512210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000355 0.000000 0.000196 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928593825635E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.13D-08 Max=9.42D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217712 -0.000003769 0.001136321 2 6 0.000217783 0.000002906 0.001136188 3 6 0.000515619 0.000043220 -0.000138588 4 6 0.000896127 -0.000011071 -0.001637654 5 6 0.000895940 0.000012014 -0.001637126 6 6 0.000515375 -0.000043231 -0.000137829 7 6 0.000239046 0.000156401 0.001610997 8 6 0.000239065 -0.000157647 0.001611262 9 1 0.000042791 0.000003647 -0.000012415 10 1 0.000088869 0.000004545 -0.000243983 11 1 0.000088849 -0.000004390 -0.000243894 12 1 0.000042755 -0.000003647 -0.000012299 13 1 0.000028649 -0.000038431 0.000207542 14 1 0.000028671 0.000038304 0.000207631 15 16 -0.001232086 0.000000078 0.000216814 16 8 -0.003604672 0.000000641 0.000259066 17 8 0.000690016 0.000000592 -0.002647954 18 1 0.000044733 -0.000103150 0.000162951 19 1 0.000044757 0.000102988 0.000162969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003604672 RMS 0.000816445 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004065930 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 10.25317 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698046 0.712523 -0.375639 2 6 0 0.697983 -0.712326 -0.376107 3 6 0 1.869647 -1.413179 -0.116267 4 6 0 3.041314 -0.697504 0.178341 5 6 0 3.041380 0.697133 0.178774 6 6 0 1.869777 1.413103 -0.115370 7 6 0 -0.662008 1.317882 -0.505390 8 6 0 -0.662120 -1.317480 -0.506294 9 1 0 1.876404 -2.501304 -0.112197 10 1 0 3.954057 -1.241746 0.418634 11 1 0 3.954177 1.241138 0.419399 12 1 0 1.876635 2.501225 -0.110612 13 1 0 -0.761539 2.267257 0.052383 14 1 0 -0.761742 -2.267234 0.050817 15 16 0 -1.683232 0.000022 0.139100 16 8 0 -1.595653 -0.000487 1.581705 17 8 0 -2.986982 0.000299 -0.480796 18 1 0 -0.908090 -1.586170 -1.550858 19 1 0 -0.907971 1.587321 -1.549762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424849 0.000000 3 C 2.441011 1.389787 0.000000 4 C 2.790336 2.408076 1.404204 0.000000 5 C 2.408076 2.790336 2.431754 1.394636 0.000000 6 C 1.389787 2.441011 2.826283 2.431754 1.404204 7 C 1.494336 2.447046 3.744247 4.271283 3.816870 8 C 2.447046 1.494336 2.563420 3.816873 4.271287 9 H 3.433164 2.158417 1.088153 2.166823 3.416406 10 H 3.879645 3.393215 2.158766 1.089514 2.156330 11 H 3.393215 3.879646 3.417251 2.156330 1.089514 12 H 2.158418 3.433164 3.914414 3.416406 2.166823 13 H 2.175037 3.345403 4.527382 4.823625 4.116243 14 H 3.345414 2.175040 2.771557 4.116254 4.823648 15 S 2.538326 2.538319 3.832140 4.775920 4.775929 16 O 3.098488 3.098468 4.109392 4.894560 4.894585 17 O 3.754697 3.754699 5.071257 6.104239 6.104241 18 H 3.040527 2.173273 3.131102 4.402005 4.878875 19 H 2.173275 3.040548 4.332790 4.878894 4.402005 6 7 8 9 10 6 C 0.000000 7 C 2.563419 0.000000 8 C 3.744250 2.635362 0.000000 9 H 3.914414 4.602642 2.828578 0.000000 10 H 3.417251 5.358504 4.708536 2.486948 0.000000 11 H 2.158766 4.708533 5.358510 4.313422 2.482884 12 H 1.088153 2.828579 4.602646 5.002529 4.313422 13 H 2.771559 1.105590 3.629372 5.452064 5.889319 14 H 4.527405 3.629375 1.105590 2.653521 4.840007 15 S 3.832157 1.787462 1.787460 4.357843 5.779200 16 O 4.109441 2.639271 2.639260 4.602018 5.804544 17 O 5.071259 2.672477 2.672485 5.481460 7.108422 18 H 4.332761 3.096301 1.106259 3.265061 5.257185 19 H 3.131089 1.106259 3.096310 5.151329 5.959657 11 12 13 14 15 11 H 0.000000 12 H 2.486948 0.000000 13 H 4.839999 2.653539 0.000000 14 H 5.889348 5.452090 4.534491 0.000000 15 S 5.779214 4.357869 2.448957 2.448957 0.000000 16 O 5.804584 4.602095 2.859586 2.859575 1.445261 17 O 7.108426 5.481463 3.221176 3.221182 1.443618 18 H 5.959633 5.151291 4.176213 1.746604 2.443933 19 H 5.257178 3.265028 1.746604 4.176221 2.443931 16 17 18 19 16 O 0.000000 17 O 2.487912 0.000000 18 H 3.577720 2.825546 0.000000 19 H 3.577726 2.825529 3.173491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698025 0.7181236 0.6410746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3522777399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000348 0.000000 0.000204 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932715204851E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212612 -0.000003565 0.001094153 2 6 0.000212675 0.000002737 0.001094032 3 6 0.000492756 0.000042362 -0.000141728 4 6 0.000845978 -0.000011205 -0.001585841 5 6 0.000845812 0.000012128 -0.001585360 6 6 0.000492540 -0.000042361 -0.000141037 7 6 0.000232059 0.000152463 0.001576108 8 6 0.000232075 -0.000153672 0.001576344 9 1 0.000040890 0.000003576 -0.000012886 10 1 0.000082985 0.000004471 -0.000235650 11 1 0.000082967 -0.000004319 -0.000235569 12 1 0.000040858 -0.000003575 -0.000012781 13 1 0.000028313 -0.000039093 0.000203191 14 1 0.000028333 0.000038968 0.000203274 15 16 -0.001171118 0.000000063 0.000218172 16 8 -0.003501313 0.000000592 0.000225519 17 8 0.000716270 0.000000586 -0.002562061 18 1 0.000042643 -0.000101099 0.000161050 19 1 0.000042667 0.000100944 0.000161069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501313 RMS 0.000791343 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004209814 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 10.49741 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699298 0.712435 -0.368589 2 6 0 0.699236 -0.712244 -0.369057 3 6 0 1.872772 -1.413037 -0.117222 4 6 0 3.046796 -0.697506 0.168083 5 6 0 3.046862 0.697141 0.168520 6 6 0 1.872901 1.412961 -0.116322 7 6 0 -0.660451 1.318845 -0.495120 8 6 0 -0.660563 -1.318451 -0.496023 9 1 0 1.879519 -2.501172 -0.113226 10 1 0 3.961482 -1.241784 0.400773 11 1 0 3.961600 1.241187 0.401544 12 1 0 1.879747 2.501093 -0.111633 13 1 0 -0.759360 2.264940 0.068566 14 1 0 -0.759561 -2.264928 0.067006 15 16 0 -1.685974 0.000022 0.139597 16 8 0 -1.612676 -0.000484 1.582971 17 8 0 -2.983599 0.000302 -0.493349 18 1 0 -0.904991 -1.594271 -1.539231 19 1 0 -0.904870 1.595410 -1.538132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424679 0.000000 3 C 2.440873 1.389864 0.000000 4 C 2.790466 2.408273 1.404178 0.000000 5 C 2.408273 2.790466 2.431664 1.394648 0.000000 6 C 1.389864 2.440873 2.825999 2.431664 1.404178 7 C 1.494209 2.447440 3.744757 4.271908 3.817212 8 C 2.447440 1.494209 2.563245 3.817214 4.271912 9 H 3.432988 2.158421 1.088163 2.166768 3.416325 10 H 3.879786 3.393421 2.158786 1.089510 2.156363 11 H 3.393420 3.879786 3.417196 2.156363 1.089510 12 H 2.158421 3.432988 3.914140 3.416325 2.166768 13 H 2.174639 3.344045 4.526605 4.824190 4.117682 14 H 3.344055 2.174642 2.772875 4.117691 4.824211 15 S 2.540730 2.540724 3.837626 4.783981 4.783989 16 O 3.108386 3.108368 4.127265 4.919190 4.919212 17 O 3.753189 3.753191 5.071818 6.106562 6.106563 18 H 3.043852 2.172745 3.125847 4.397241 4.876897 19 H 2.172747 3.043872 4.334170 4.876915 4.397241 6 7 8 9 10 6 C 0.000000 7 C 2.563244 0.000000 8 C 3.744760 2.637296 0.000000 9 H 3.914140 4.603240 2.827964 0.000000 10 H 3.417196 5.359264 4.708867 2.486931 0.000000 11 H 2.158786 4.708864 5.359270 4.313386 2.482971 12 H 1.088163 2.827964 4.603243 5.002265 4.313386 13 H 2.772877 1.105722 3.628941 5.450922 5.890146 14 H 4.526625 3.628944 1.105722 2.655756 4.842156 15 S 3.837641 1.787136 1.787135 4.362641 5.788269 16 O 4.127309 2.639285 2.639275 4.618003 5.831780 17 O 5.071820 2.671250 2.671257 5.481950 7.111708 18 H 4.334144 3.104224 1.106392 3.257215 5.250754 19 H 3.125835 1.106392 3.104233 5.154140 5.957382 11 12 13 14 15 11 H 0.000000 12 H 2.486931 0.000000 13 H 4.842149 2.655772 0.000000 14 H 5.890172 5.450946 4.529868 0.000000 15 S 5.788282 4.362664 2.448165 2.448164 0.000000 16 O 5.831816 4.618072 2.855471 2.855462 1.445235 17 O 7.111711 5.481953 3.223597 3.223601 1.443763 18 H 5.957360 5.154106 4.183267 1.746690 2.443393 19 H 5.250748 3.257185 1.746689 4.183275 2.443391 16 17 18 19 16 O 0.000000 17 O 2.488079 0.000000 18 H 3.576188 2.820841 0.000000 19 H 3.576193 2.820826 3.189681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727143 0.7163343 0.6393262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2530735280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000342 0.000000 0.000212 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936711092013E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207216 -0.000003342 0.001053618 2 6 0.000207273 0.000002548 0.001053506 3 6 0.000470298 0.000041510 -0.000143762 4 6 0.000797855 -0.000011340 -0.001535275 5 6 0.000797709 0.000012244 -0.001534839 6 6 0.000470109 -0.000041501 -0.000143142 7 6 0.000224993 0.000148524 0.001540904 8 6 0.000225005 -0.000149695 0.001541113 9 1 0.000039007 0.000003506 -0.000013204 10 1 0.000077365 0.000004405 -0.000227585 11 1 0.000077350 -0.000004258 -0.000227514 12 1 0.000038979 -0.000003505 -0.000013109 13 1 0.000027919 -0.000039731 0.000198749 14 1 0.000027938 0.000039609 0.000198828 15 16 -0.001112487 0.000000052 0.000217968 16 8 -0.003397562 0.000000546 0.000192442 17 8 0.000739663 0.000000579 -0.002476881 18 1 0.000040675 -0.000098991 0.000159081 19 1 0.000040696 0.000098840 0.000159102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003397562 RMS 0.000766602 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004365744 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 10.74166 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700554 0.712347 -0.361583 2 6 0 0.700492 -0.712160 -0.362052 3 6 0 1.875847 -1.412896 -0.118219 4 6 0 3.052134 -0.697510 0.157838 5 6 0 3.052198 0.697151 0.158277 6 6 0 1.875975 1.412820 -0.117314 7 6 0 -0.658893 1.319811 -0.484764 8 6 0 -0.659005 -1.319425 -0.485666 9 1 0 1.882583 -2.501041 -0.114309 10 1 0 3.968685 -1.241821 0.382971 11 1 0 3.968802 1.241235 0.383748 12 1 0 1.882809 2.500961 -0.112708 13 1 0 -0.757148 2.262527 0.084924 14 1 0 -0.757348 -2.262526 0.083370 15 16 0 -1.688656 0.000022 0.140107 16 8 0 -1.629716 -0.000482 1.584116 17 8 0 -2.979999 0.000305 -0.505874 18 1 0 -0.901952 -1.602472 -1.527422 19 1 0 -0.901829 1.603600 -1.526321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424507 0.000000 3 C 2.440737 1.389944 0.000000 4 C 2.790595 2.408468 1.404149 0.000000 5 C 2.408468 2.790596 2.431574 1.394662 0.000000 6 C 1.389944 2.440737 2.825716 2.431574 1.404149 7 C 1.494082 2.447834 3.745257 4.272498 3.817513 8 C 2.447834 1.494082 2.563050 3.817515 4.272501 9 H 3.432811 2.158427 1.088172 2.166711 3.416246 10 H 3.879925 3.393624 2.158803 1.089507 2.156397 11 H 3.393624 3.879925 3.417139 2.156397 1.089507 12 H 2.158427 3.432812 3.913867 3.416246 2.166711 13 H 2.174240 3.342643 4.525777 4.824703 4.119089 14 H 3.342653 2.174243 2.774207 4.119098 4.824722 15 S 2.543113 2.543108 3.843013 4.791863 4.791870 16 O 3.118338 3.118322 4.145098 4.943667 4.943686 17 O 3.751572 3.751574 5.072145 6.108526 6.108527 18 H 3.047227 2.172227 3.120570 4.392476 4.874952 19 H 2.172228 3.047244 4.335606 4.874968 4.392477 6 7 8 9 10 6 C 0.000000 7 C 2.563050 0.000000 8 C 3.745259 2.639236 0.000000 9 H 3.913867 4.603829 2.827329 0.000000 10 H 3.417139 5.359981 4.709147 2.486915 0.000000 11 H 2.158803 4.709145 5.359986 4.313351 2.483055 12 H 1.088172 2.827329 4.603831 5.002002 4.313351 13 H 2.774209 1.105854 3.628440 5.449719 5.890907 14 H 4.525796 3.628443 1.105853 2.658044 4.844274 15 S 3.843027 1.786818 1.786817 4.367355 5.797126 16 O 4.145137 2.639306 2.639297 4.633971 5.858820 17 O 5.072146 2.670033 2.670039 5.482222 7.114572 18 H 4.335582 3.112226 1.106524 3.249299 5.244309 19 H 3.120559 1.106524 3.112234 5.157014 5.955143 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.844268 2.658060 0.000000 14 H 5.890930 5.449741 4.525052 0.000000 15 S 5.797137 4.367376 2.447382 2.447382 0.000000 16 O 5.858852 4.634033 2.851344 2.851335 1.445211 17 O 7.114575 5.482223 3.226106 3.226110 1.443905 18 H 5.955122 5.156983 4.190328 1.746777 2.442856 19 H 5.244303 3.249272 1.746776 4.190334 2.442855 16 17 18 19 16 O 0.000000 17 O 2.488238 0.000000 18 H 3.574589 2.816156 0.000000 19 H 3.574593 2.816142 3.206072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755215 0.7145853 0.6376192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1558728143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000335 0.000000 0.000219 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940583418690E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201672 -0.000002982 0.001014534 2 6 0.000201722 0.000002222 0.001014435 3 6 0.000448178 0.000040665 -0.000144935 4 6 0.000751743 -0.000011365 -0.001485812 5 6 0.000751615 0.000012247 -0.001485417 6 6 0.000448012 -0.000040648 -0.000144377 7 6 0.000217884 0.000144531 0.001505406 8 6 0.000217894 -0.000145665 0.001505589 9 1 0.000037153 0.000003438 -0.000013400 10 1 0.000071996 0.000004346 -0.000219763 11 1 0.000071983 -0.000004203 -0.000219698 12 1 0.000037129 -0.000003435 -0.000013315 13 1 0.000027479 -0.000040345 0.000194218 14 1 0.000027497 0.000040225 0.000194292 15 16 -0.001056090 0.000000040 0.000216557 16 8 -0.003293862 0.000000506 0.000160078 17 8 0.000760352 0.000000570 -0.002392506 18 1 0.000038812 -0.000096819 0.000157046 19 1 0.000038832 0.000096674 0.000157069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003293862 RMS 0.000742235 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004534076 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 10.98590 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701813 0.712258 -0.354619 2 6 0 0.701751 -0.712076 -0.355088 3 6 0 1.878870 -1.412755 -0.119252 4 6 0 3.057328 -0.697515 0.147602 5 6 0 3.057392 0.697163 0.148044 6 6 0 1.878996 1.412679 -0.118344 7 6 0 -0.657333 1.320779 -0.474322 8 6 0 -0.657445 -1.320401 -0.475222 9 1 0 1.885593 -2.500910 -0.115438 10 1 0 3.975670 -1.241857 0.365223 11 1 0 3.975785 1.241282 0.366005 12 1 0 1.885817 2.500831 -0.113831 13 1 0 -0.754905 2.260015 0.101454 14 1 0 -0.755104 -2.260025 0.099905 15 16 0 -1.691277 0.000022 0.140630 16 8 0 -1.646767 -0.000479 1.585136 17 8 0 -2.976183 0.000308 -0.518369 18 1 0 -0.898971 -1.610772 -1.515431 19 1 0 -0.898847 1.611888 -1.514328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424334 0.000000 3 C 2.440602 1.390028 0.000000 4 C 2.790724 2.408662 1.404116 0.000000 5 C 2.408662 2.790724 2.431484 1.394678 0.000000 6 C 1.390028 2.440603 2.825435 2.431484 1.404116 7 C 1.493956 2.448229 3.745745 4.273056 3.817777 8 C 2.448229 1.493956 2.562837 3.817778 4.273059 9 H 3.432636 2.158434 1.088182 2.166652 3.416168 10 H 3.880062 3.393827 2.158818 1.089504 2.156432 11 H 3.393827 3.880062 3.417081 2.156432 1.089504 12 H 2.158434 3.432636 3.913596 3.416168 2.166653 13 H 2.173841 3.341198 4.524900 4.825167 4.120472 14 H 3.341207 2.173843 2.775557 4.120479 4.825184 15 S 2.545472 2.545468 3.848302 4.799568 4.799574 16 O 3.128333 3.128318 4.162881 4.967984 4.968002 17 O 3.749845 3.749847 5.072236 6.110133 6.110134 18 H 3.050649 2.171719 3.115273 4.387712 4.873040 19 H 2.171720 3.050665 4.337097 4.873055 4.387713 6 7 8 9 10 6 C 0.000000 7 C 2.562837 0.000000 8 C 3.745747 2.641180 0.000000 9 H 3.913596 4.604408 2.826674 0.000000 10 H 3.417081 5.360658 4.709381 2.486900 0.000000 11 H 2.158818 4.709380 5.360662 4.313315 2.483138 12 H 1.088182 2.826675 4.604410 5.001740 4.313315 13 H 2.775559 1.105985 3.627869 5.448457 5.891606 14 H 4.524917 3.627871 1.105985 2.660391 4.846369 15 S 3.848314 1.786506 1.786505 4.371983 5.805773 16 O 4.162915 2.639331 2.639323 4.649911 5.885661 17 O 5.072236 2.668829 2.668835 5.482272 7.117020 18 H 4.337075 3.120302 1.106655 3.241315 5.237852 19 H 3.115263 1.106655 3.120309 5.159951 5.952939 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.846364 2.660405 0.000000 14 H 5.891628 5.448476 4.520040 0.000000 15 S 5.805783 4.372001 2.446609 2.446608 0.000000 16 O 5.885690 4.649966 2.847203 2.847195 1.445192 17 O 7.117022 5.482273 3.228705 3.228708 1.444044 18 H 5.952921 5.159923 4.197388 1.746865 2.442324 19 H 5.237847 3.241290 1.746865 4.197394 2.442323 16 17 18 19 16 O 0.000000 17 O 2.488390 0.000000 18 H 3.572920 2.811498 0.000000 19 H 3.572924 2.811486 3.222660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782281 0.7128767 0.6359533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0606995553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000329 0.000000 0.000227 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944334115958E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195966 -0.000002621 0.000976731 2 6 0.000196011 0.000001892 0.000976641 3 6 0.000426587 0.000039830 -0.000145370 4 6 0.000707490 -0.000011408 -0.001437383 5 6 0.000707378 0.000012268 -0.001437025 6 6 0.000426443 -0.000039804 -0.000144871 7 6 0.000210769 0.000140474 0.001469658 8 6 0.000210777 -0.000141574 0.001469819 9 1 0.000035334 0.000003370 -0.000013499 10 1 0.000066865 0.000004292 -0.000212151 11 1 0.000066854 -0.000004154 -0.000212093 12 1 0.000035313 -0.000003367 -0.000013421 13 1 0.000027000 -0.000040928 0.000189598 14 1 0.000027016 0.000040811 0.000189667 15 16 -0.001001849 0.000000031 0.000214208 16 8 -0.003190542 0.000000468 0.000128602 17 8 0.000778483 0.000000560 -0.002309028 18 1 0.000037043 -0.000094577 0.000154945 19 1 0.000037062 0.000094438 0.000154970 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190542 RMS 0.000718252 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004715267 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 11.23014 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703072 0.712168 -0.347693 2 6 0 0.703011 -0.711992 -0.348163 3 6 0 1.881838 -1.412615 -0.120320 4 6 0 3.062379 -0.697522 0.137377 5 6 0 3.062442 0.697175 0.137821 6 6 0 1.881964 1.412540 -0.119408 7 6 0 -0.655773 1.321748 -0.463795 8 6 0 -0.655885 -1.321378 -0.464695 9 1 0 1.888548 -2.500780 -0.116610 10 1 0 3.982440 -1.241892 0.347524 11 1 0 3.982554 1.241328 0.348311 12 1 0 1.888770 2.500701 -0.114996 13 1 0 -0.752635 2.257403 0.118151 14 1 0 -0.752833 -2.257423 0.116608 15 16 0 -1.693839 0.000023 0.141162 16 8 0 -1.663822 -0.000477 1.586026 17 8 0 -2.972152 0.000311 -0.530830 18 1 0 -0.896047 -1.619167 -1.503260 19 1 0 -0.895920 1.620271 -1.502153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424160 0.000000 3 C 2.440470 1.390115 0.000000 4 C 2.790851 2.408854 1.404081 0.000000 5 C 2.408854 2.790851 2.431394 1.394697 0.000000 6 C 1.390115 2.440470 2.825155 2.431394 1.404081 7 C 1.493830 2.448625 3.746224 4.273584 3.818005 8 C 2.448625 1.493830 2.562607 3.818007 4.273586 9 H 3.432460 2.158443 1.088191 2.166594 3.416091 10 H 3.880197 3.394029 2.158831 1.089501 2.156467 11 H 3.394029 3.880198 3.417021 2.156467 1.089501 12 H 2.158443 3.432461 3.913326 3.416091 2.166594 13 H 2.173440 3.339709 4.523975 4.825586 4.121833 14 H 3.339717 2.173442 2.776927 4.121840 4.825601 15 S 2.547806 2.547802 3.853490 4.807098 4.807104 16 O 3.138363 3.138350 4.180605 4.992137 4.992153 17 O 3.748007 3.748009 5.072091 6.111386 6.111387 18 H 3.054118 2.171221 3.109957 4.382950 4.871162 19 H 2.171222 3.054132 4.338641 4.871176 4.382951 6 7 8 9 10 6 C 0.000000 7 C 2.562607 0.000000 8 C 3.746225 2.643126 0.000000 9 H 3.913326 4.604978 2.826002 0.000000 10 H 3.417021 5.361298 4.709573 2.486886 0.000000 11 H 2.158831 4.709571 5.361301 4.313279 2.483220 12 H 1.088191 2.826003 4.604980 5.001481 4.313279 13 H 2.776929 1.106116 3.627222 5.447133 5.892250 14 H 4.523990 3.627225 1.106116 2.662800 4.848447 15 S 3.853501 1.786201 1.786200 4.376523 5.814214 16 O 4.180636 2.639357 2.639350 4.665813 5.912298 17 O 5.072091 2.667640 2.667645 5.482102 7.119054 18 H 4.338621 3.128450 1.106785 3.233266 5.231383 19 H 3.109948 1.106785 3.128456 5.162950 5.950772 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.848442 2.662813 0.000000 14 H 5.892269 5.447151 4.514826 0.000000 15 S 5.814222 4.376539 2.445845 2.445845 0.000000 16 O 5.912324 4.665862 2.843051 2.843044 1.445176 17 O 7.119055 5.482101 3.231393 3.231396 1.444181 18 H 5.950755 5.162924 4.204442 1.746956 2.441796 19 H 5.231379 3.233243 1.746955 4.204447 2.441795 16 17 18 19 16 O 0.000000 17 O 2.488535 0.000000 18 H 3.571179 2.806874 0.000000 19 H 3.571183 2.806863 3.239438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808374 0.7112084 0.6343279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9675723950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000323 0.000000 0.000235 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947965117318E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190175 -0.000002215 0.000940093 2 6 0.000190214 0.000001516 0.000940013 3 6 0.000405490 0.000038998 -0.000145218 4 6 0.000665059 -0.000011405 -0.001389899 5 6 0.000664961 0.000012244 -0.001389575 6 6 0.000405363 -0.000038966 -0.000144768 7 6 0.000203671 0.000136358 0.001433698 8 6 0.000203675 -0.000137422 0.001433835 9 1 0.000033557 0.000003303 -0.000013519 10 1 0.000061964 0.000004243 -0.000204736 11 1 0.000061955 -0.000004109 -0.000204683 12 1 0.000033538 -0.000003300 -0.000013450 13 1 0.000026488 -0.000041479 0.000184897 14 1 0.000026504 0.000041365 0.000184963 15 16 -0.000949636 0.000000021 0.000211155 16 8 -0.003087853 0.000000433 0.000098176 17 8 0.000794131 0.000000550 -0.002226567 18 1 0.000035364 -0.000092272 0.000152779 19 1 0.000035381 0.000092137 0.000152806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003087853 RMS 0.000694661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004907890 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 11.47439 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704332 0.712079 -0.340805 2 6 0 0.704271 -0.711907 -0.341275 3 6 0 1.884752 -1.412476 -0.121420 4 6 0 3.067289 -0.697529 0.127160 5 6 0 3.067352 0.697189 0.127606 6 6 0 1.884876 1.412401 -0.120505 7 6 0 -0.654213 1.322718 -0.453186 8 6 0 -0.654325 -1.322356 -0.454084 9 1 0 1.891446 -2.500650 -0.117820 10 1 0 3.988997 -1.241926 0.329872 11 1 0 3.989110 1.241373 0.330664 12 1 0 1.891666 2.500572 -0.116200 13 1 0 -0.750337 2.254687 0.135012 14 1 0 -0.750534 -2.254719 0.133474 15 16 0 -1.696341 0.000023 0.141702 16 8 0 -1.680876 -0.000475 1.586783 17 8 0 -2.967908 0.000314 -0.543252 18 1 0 -0.893176 -1.627653 -1.490908 19 1 0 -0.893048 1.628747 -1.489798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423986 0.000000 3 C 2.440339 1.390204 0.000000 4 C 2.790977 2.409044 1.404043 0.000000 5 C 2.409044 2.790977 2.431305 1.394718 0.000000 6 C 1.390204 2.440339 2.824878 2.431305 1.404043 7 C 1.493705 2.449021 3.746692 4.274083 3.818201 8 C 2.449021 1.493706 2.562362 3.818202 4.274085 9 H 3.432286 2.158453 1.088201 2.166534 3.416016 10 H 3.880331 3.394229 2.158843 1.089498 2.156504 11 H 3.394229 3.880331 3.416961 2.156504 1.089498 12 H 2.158453 3.432286 3.913058 3.416016 2.166534 13 H 2.173040 3.338175 4.523001 4.825962 4.123179 14 H 3.338182 2.173042 2.778322 4.123185 4.825976 15 S 2.550111 2.550108 3.858576 4.814454 4.814458 16 O 3.148419 3.148408 4.198262 5.016120 5.016134 17 O 3.746056 3.746058 5.071708 6.112286 6.112286 18 H 3.057632 2.170733 3.104623 4.378192 4.869318 19 H 2.170735 3.057645 4.340238 4.869331 4.378192 6 7 8 9 10 6 C 0.000000 7 C 2.562361 0.000000 8 C 3.746693 2.645074 0.000000 9 H 3.913058 4.605540 2.825314 0.000000 10 H 3.416961 5.361902 4.709724 2.486873 0.000000 11 H 2.158843 4.709723 5.361905 4.313244 2.483300 12 H 1.088200 2.825315 4.605541 5.001222 4.313244 13 H 2.778324 1.106247 3.626498 5.445748 5.892840 14 H 4.523014 3.626500 1.106247 2.665275 4.850513 15 S 3.858586 1.785902 1.785901 4.380974 5.822450 16 O 4.198290 2.639384 2.639378 4.681670 5.938728 17 O 5.071708 2.666467 2.666471 5.481709 7.120677 18 H 4.340220 3.136664 1.106915 3.225154 5.224906 19 H 3.104615 1.106915 3.136670 5.166009 5.948641 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 4.850510 2.665286 0.000000 14 H 5.892857 5.445764 4.509406 0.000000 15 S 5.822457 4.380988 2.445093 2.445092 0.000000 16 O 5.938751 4.681714 2.838890 2.838883 1.445164 17 O 7.120678 5.481708 3.234170 3.234173 1.444314 18 H 5.948626 5.165986 4.211482 1.747048 2.441274 19 H 5.224902 3.225134 1.747048 4.211487 2.441273 16 17 18 19 16 O 0.000000 17 O 2.488675 0.000000 18 H 3.569365 2.802292 0.000000 19 H 3.569368 2.802282 3.256400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4833522 0.7095802 0.6327429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8765027658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000316 0.000000 0.000242 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951478359498E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184305 -0.000001796 0.000904517 2 6 0.000184340 0.000001127 0.000904445 3 6 0.000384960 0.000038175 -0.000144565 4 6 0.000624359 -0.000011408 -0.001343323 5 6 0.000624274 0.000012223 -0.001343032 6 6 0.000384851 -0.000038137 -0.000144164 7 6 0.000196599 0.000132165 0.001397583 8 6 0.000196604 -0.000133193 0.001397701 9 1 0.000031823 0.000003237 -0.000013474 10 1 0.000057282 0.000004198 -0.000197494 11 1 0.000057274 -0.000004068 -0.000197447 12 1 0.000031807 -0.000003233 -0.000013412 13 1 0.000025951 -0.000041998 0.000180122 14 1 0.000025965 0.000041886 0.000180184 15 16 -0.000899420 0.000000012 0.000207526 16 8 -0.002985984 0.000000402 0.000068860 17 8 0.000807471 0.000000538 -0.002145170 18 1 0.000033761 -0.000089905 0.000150557 19 1 0.000033777 0.000089776 0.000150585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002985984 RMS 0.000671468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005115470 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 11.71863 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705591 0.711989 -0.333952 2 6 0 0.705530 -0.711822 -0.334423 3 6 0 1.887609 -1.412338 -0.122550 4 6 0 3.072059 -0.697537 0.116951 5 6 0 3.072121 0.697203 0.117400 6 6 0 1.887732 1.412264 -0.121631 7 6 0 -0.652654 1.323687 -0.442495 8 6 0 -0.652766 -1.323333 -0.443393 9 1 0 1.894285 -2.500522 -0.119064 10 1 0 3.995345 -1.241960 0.312265 11 1 0 3.995456 1.241418 0.313061 12 1 0 1.894504 2.500444 -0.117439 13 1 0 -0.748015 2.251865 0.152033 14 1 0 -0.748211 -2.251908 0.150500 15 16 0 -1.698784 0.000023 0.142250 16 8 0 -1.697926 -0.000472 1.587405 17 8 0 -2.963450 0.000317 -0.555634 18 1 0 -0.890358 -1.636229 -1.478376 19 1 0 -0.890228 1.637311 -1.477262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423811 0.000000 3 C 2.440210 1.390296 0.000000 4 C 2.791102 2.409233 1.404003 0.000000 5 C 2.409233 2.791102 2.431216 1.394740 0.000000 6 C 1.390296 2.440210 2.824602 2.431216 1.404003 7 C 1.493582 2.449417 3.747151 4.274555 3.818365 8 C 2.449417 1.493582 2.562102 3.818367 4.274556 9 H 3.432113 2.158464 1.088210 2.166474 3.415942 10 H 3.880463 3.394427 2.158853 1.089496 2.156541 11 H 3.394427 3.880463 3.416899 2.156541 1.089496 12 H 2.158464 3.432113 3.912792 3.415942 2.166474 13 H 2.172641 3.336596 4.521979 4.826300 4.124513 14 H 3.336603 2.172643 2.779744 4.124519 4.826312 15 S 2.552387 2.552384 3.863560 4.821635 4.821640 16 O 3.158497 3.158487 4.215847 5.039929 5.039941 17 O 3.743992 3.743994 5.071087 6.112834 6.112834 18 H 3.061190 2.170256 3.099273 4.373438 4.867509 19 H 2.170258 3.061201 4.341887 4.867520 4.373438 6 7 8 9 10 6 C 0.000000 7 C 2.562101 0.000000 8 C 3.747152 2.647020 0.000000 9 H 3.912792 4.606092 2.824612 0.000000 10 H 3.416899 5.362472 4.709838 2.486860 0.000000 11 H 2.158853 4.709837 5.362474 4.313208 2.483378 12 H 1.088210 2.824612 4.606094 5.000966 4.313208 13 H 2.779746 1.106377 3.625692 5.444302 5.893382 14 H 4.521991 3.625694 1.106377 2.667819 4.852575 15 S 3.863568 1.785610 1.785609 4.385334 5.830482 16 O 4.215871 2.639410 2.639404 4.697474 5.964948 17 O 5.071087 2.665312 2.665316 5.481093 7.121891 18 H 4.341871 3.144941 1.107043 3.216982 5.218423 19 H 3.099266 1.107043 3.144946 5.169128 5.946548 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.852572 2.667830 0.000000 14 H 5.893397 5.444317 4.503773 0.000000 15 S 5.830489 4.385347 2.444351 2.444350 0.000000 16 O 5.964967 4.697513 2.834722 2.834716 1.445155 17 O 7.121891 5.481092 3.237038 3.237040 1.444445 18 H 5.946534 5.169107 4.218503 1.747141 2.440758 19 H 5.218419 3.216964 1.747141 4.218507 2.440757 16 17 18 19 16 O 0.000000 17 O 2.488808 0.000000 18 H 3.567474 2.797757 0.000000 19 H 3.567477 2.797749 3.273540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4857751 0.7079921 0.6311977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7875016309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000310 0.000000 0.000250 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954875783039E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178357 -0.000001426 0.000869927 2 6 0.000178387 0.000000786 0.000869859 3 6 0.000365065 0.000037359 -0.000143485 4 6 0.000585306 -0.000011458 -0.001297608 5 6 0.000585233 0.000012252 -0.001297353 6 6 0.000364970 -0.000037319 -0.000143130 7 6 0.000189586 0.000127928 0.001361352 8 6 0.000189588 -0.000128924 0.001361449 9 1 0.000030137 0.000003172 -0.000013377 10 1 0.000052812 0.000004154 -0.000190420 11 1 0.000052806 -0.000004029 -0.000190379 12 1 0.000030123 -0.000003167 -0.000013323 13 1 0.000025392 -0.000042480 0.000175282 14 1 0.000025405 0.000042371 0.000175340 15 16 -0.000851127 0.000000008 0.000203456 16 8 -0.002885085 0.000000372 0.000040757 17 8 0.000818569 0.000000525 -0.002064934 18 1 0.000032230 -0.000087477 0.000148279 19 1 0.000032246 0.000087352 0.000148308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002885085 RMS 0.000648677 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005336613 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 11.96287 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706847 0.711899 -0.327134 2 6 0 0.706786 -0.711738 -0.327605 3 6 0 1.890408 -1.412202 -0.123708 4 6 0 3.076688 -0.697546 0.106751 5 6 0 3.076749 0.697218 0.107202 6 6 0 1.890531 1.412127 -0.122787 7 6 0 -0.651097 1.324655 -0.431725 8 6 0 -0.651208 -1.324308 -0.432621 9 1 0 1.897065 -2.500395 -0.120341 10 1 0 4.001484 -1.241992 0.294702 11 1 0 4.001594 1.241461 0.295501 12 1 0 1.897282 2.500317 -0.118710 13 1 0 -0.745669 2.248935 0.169209 14 1 0 -0.745864 -2.248989 0.167681 15 16 0 -1.701168 0.000023 0.142805 16 8 0 -1.714967 -0.000470 1.587888 17 8 0 -2.958780 0.000320 -0.567971 18 1 0 -0.887591 -1.644889 -1.465663 19 1 0 -0.887460 1.645961 -1.464546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423637 0.000000 3 C 2.440083 1.390390 0.000000 4 C 2.791225 2.409419 1.403960 0.000000 5 C 2.409419 2.791225 2.431127 1.394765 0.000000 6 C 1.390390 2.440083 2.824329 2.431127 1.403960 7 C 1.493459 2.449813 3.747600 4.275001 3.818502 8 C 2.449812 1.493459 2.561829 3.818503 4.275002 9 H 3.431940 2.158476 1.088219 2.166413 3.415869 10 H 3.880593 3.394623 2.158861 1.089493 2.156578 11 H 3.394623 3.880593 3.416836 2.156578 1.089493 12 H 2.158476 3.431941 3.912529 3.415869 2.166413 13 H 2.172243 3.334971 4.520910 4.826600 4.125840 14 H 3.334977 2.172244 2.781196 4.125844 4.826611 15 S 2.554632 2.554629 3.868439 4.828644 4.828648 16 O 3.168589 3.168580 4.233352 5.063559 5.063570 17 O 3.741814 3.741815 5.070228 6.113031 6.113031 18 H 3.064790 2.169790 3.093908 4.368690 4.865734 19 H 2.169791 3.064800 4.343588 4.865744 4.368691 6 7 8 9 10 6 C 0.000000 7 C 2.561828 0.000000 8 C 3.747601 2.648963 0.000000 9 H 3.912529 4.606636 2.823897 0.000000 10 H 3.416836 5.363010 4.709917 2.486849 0.000000 11 H 2.158861 4.709916 5.363012 4.313172 2.483454 12 H 1.088219 2.823897 4.606637 5.000713 4.313172 13 H 2.781197 1.106507 3.624801 5.442795 5.893877 14 H 4.520921 3.624803 1.106507 2.670437 4.854636 15 S 3.868446 1.785324 1.785324 4.389603 5.838314 16 O 4.233374 2.639434 2.639429 4.713220 5.990953 17 O 5.070228 2.664175 2.664179 5.480254 7.122698 18 H 4.343574 3.153276 1.107170 3.208753 5.211935 19 H 3.093902 1.107170 3.153281 5.172305 5.944493 11 12 13 14 15 11 H 0.000000 12 H 2.486849 0.000000 13 H 4.854633 2.670447 0.000000 14 H 5.893890 5.442808 4.497924 0.000000 15 S 5.838320 4.389613 2.443620 2.443620 0.000000 16 O 5.990970 4.713254 2.830550 2.830545 1.445149 17 O 7.122698 5.480253 3.239994 3.239996 1.444573 18 H 5.944481 5.172286 4.225496 1.747237 2.440248 19 H 5.211932 3.208737 1.747237 4.225500 2.440247 16 17 18 19 16 O 0.000000 17 O 2.488936 0.000000 18 H 3.565507 2.793276 0.000000 19 H 3.565509 2.793268 3.290851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881084 0.7064438 0.6296922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7005761553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000304 0.000000 0.000257 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958159331706E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172442 -0.000000944 0.000836279 2 6 0.000172469 0.000000331 0.000836223 3 6 0.000345635 0.000036551 -0.000142080 4 6 0.000547938 -0.000011400 -0.001252715 5 6 0.000547874 0.000012171 -0.001252482 6 6 0.000345556 -0.000036505 -0.000141769 7 6 0.000182630 0.000123640 0.001325050 8 6 0.000182631 -0.000124601 0.001325130 9 1 0.000028500 0.000003107 -0.000013240 10 1 0.000048547 0.000004113 -0.000183505 11 1 0.000048542 -0.000003993 -0.000183469 12 1 0.000028488 -0.000003102 -0.000013192 13 1 0.000024816 -0.000042927 0.000170382 14 1 0.000024827 0.000042821 0.000170437 15 16 -0.000804699 0.000000001 0.000199034 16 8 -0.002785277 0.000000346 0.000013899 17 8 0.000827534 0.000000512 -0.001985910 18 1 0.000030767 -0.000084998 0.000145950 19 1 0.000030780 0.000084877 0.000145980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785277 RMS 0.000626290 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005572932 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 12.20712 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708100 0.711810 -0.320349 2 6 0 0.708039 -0.711653 -0.320821 3 6 0 1.893148 -1.412067 -0.124893 4 6 0 3.081177 -0.697556 0.096559 5 6 0 3.081238 0.697235 0.097011 6 6 0 1.893271 1.411993 -0.123970 7 6 0 -0.649541 1.325620 -0.420875 8 6 0 -0.649653 -1.325281 -0.421771 9 1 0 1.899783 -2.500269 -0.121647 10 1 0 4.007417 -1.242024 0.277180 11 1 0 4.007526 1.241504 0.277983 12 1 0 1.900000 2.500192 -0.120012 13 1 0 -0.743301 2.245894 0.186536 14 1 0 -0.743495 -2.245960 0.185013 15 16 0 -1.703492 0.000023 0.143365 16 8 0 -1.731995 -0.000468 1.588231 17 8 0 -2.953899 0.000323 -0.580262 18 1 0 -0.884875 -1.653632 -1.452770 19 1 0 -0.884742 1.654693 -1.451649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423463 0.000000 3 C 2.439958 1.390486 0.000000 4 C 2.791347 2.409603 1.403915 0.000000 5 C 2.409603 2.791347 2.431039 1.394791 0.000000 6 C 1.390486 2.439958 2.824059 2.431039 1.403915 7 C 1.493338 2.450207 3.748040 4.275423 3.818611 8 C 2.450207 1.493338 2.561544 3.818612 4.275424 9 H 3.431770 2.158488 1.088228 2.166352 3.415798 10 H 3.880721 3.394818 2.158867 1.089490 2.156616 11 H 3.394818 3.880722 3.416773 2.156616 1.089490 12 H 2.158488 3.431770 3.912268 3.415798 2.166352 13 H 2.171845 3.333299 4.519793 4.826865 4.127162 14 H 3.333304 2.171847 2.782680 4.127166 4.826875 15 S 2.556843 2.556841 3.873213 4.835480 4.835483 16 O 3.178691 3.178683 4.250773 5.087007 5.087016 17 O 3.739519 3.739521 5.069130 6.112877 6.112877 18 H 3.068430 2.169334 3.088531 4.363951 4.863996 19 H 2.169335 3.068439 4.345339 4.864005 4.363952 6 7 8 9 10 6 C 0.000000 7 C 2.561543 0.000000 8 C 3.748041 2.650901 0.000000 9 H 3.912268 4.607170 2.823171 0.000000 10 H 3.416773 5.363519 4.709964 2.486838 0.000000 11 H 2.158867 4.709963 5.363520 4.313137 2.483528 12 H 1.088228 2.823171 4.607171 5.000462 4.313137 13 H 2.782682 1.106636 3.623823 5.441226 5.894329 14 H 4.519803 3.623825 1.106636 2.673132 4.856701 15 S 3.873219 1.785045 1.785045 4.393778 5.845945 16 O 4.250791 2.639455 2.639451 4.728900 6.016740 17 O 5.069129 2.663059 2.663062 5.479190 7.123100 18 H 4.345326 3.161666 1.107296 3.200470 5.205446 19 H 3.088526 1.107296 3.161670 5.175539 5.942478 11 12 13 14 15 11 H 0.000000 12 H 2.486838 0.000000 13 H 4.856699 2.673141 0.000000 14 H 5.894340 5.441237 4.491853 0.000000 15 S 5.845950 4.393788 2.442901 2.442901 0.000000 16 O 6.016755 4.728930 2.826377 2.826372 1.445147 17 O 7.123100 5.479189 3.243040 3.243042 1.444698 18 H 5.942467 5.175522 4.232455 1.747334 2.439745 19 H 5.205443 3.200455 1.747334 4.232458 2.439744 16 17 18 19 16 O 0.000000 17 O 2.489059 0.000000 18 H 3.563460 2.788853 0.000000 19 H 3.563462 2.788846 3.308325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4903541 0.7049352 0.6282261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6157327212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000297 0.000000 0.000265 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961330951431E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166501 -0.000000486 0.000803521 2 6 0.000166524 -0.000000099 0.000803466 3 6 0.000326827 0.000035752 -0.000140373 4 6 0.000512132 -0.000011366 -0.001208633 5 6 0.000512078 0.000012114 -0.001208428 6 6 0.000326760 -0.000035704 -0.000140100 7 6 0.000175749 0.000119317 0.001288716 8 6 0.000175748 -0.000120247 0.001288781 9 1 0.000026912 0.000003043 -0.000013069 10 1 0.000044479 0.000004074 -0.000176741 11 1 0.000044475 -0.000003957 -0.000176709 12 1 0.000026902 -0.000003038 -0.000013026 13 1 0.000024224 -0.000043337 0.000165432 14 1 0.000024235 0.000043233 0.000165484 15 16 -0.000760082 -0.000000004 0.000194333 16 8 -0.002686656 0.000000323 -0.000011671 17 8 0.000834446 0.000000498 -0.001908160 18 1 0.000029366 -0.000082469 0.000143573 19 1 0.000029379 0.000082353 0.000143604 ------------------------------------------------------------------- Cartesian Forces: Max 0.002686656 RMS 0.000604309 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005825159 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 12.45136 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709349 0.711720 -0.313597 2 6 0 0.709288 -0.711569 -0.314069 3 6 0 1.895829 -1.411933 -0.126105 4 6 0 3.085527 -0.697567 0.086376 5 6 0 3.085588 0.697251 0.086830 6 6 0 1.895951 1.411859 -0.125179 7 6 0 -0.647988 1.326581 -0.409948 8 6 0 -0.648099 -1.326250 -0.410844 9 1 0 1.902440 -2.500145 -0.122981 10 1 0 4.013145 -1.242055 0.259701 11 1 0 4.013253 1.241546 0.260507 12 1 0 1.902655 2.500068 -0.121342 13 1 0 -0.740912 2.242739 0.204011 14 1 0 -0.741105 -2.242817 0.202493 15 16 0 -1.705758 0.000023 0.143930 16 8 0 -1.749006 -0.000467 1.588431 17 8 0 -2.948807 0.000327 -0.592503 18 1 0 -0.882208 -1.662454 -1.439697 19 1 0 -0.882074 1.663503 -1.438571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423289 0.000000 3 C 2.439835 1.390583 0.000000 4 C 2.791468 2.409785 1.403869 0.000000 5 C 2.409785 2.791468 2.430952 1.394818 0.000000 6 C 1.390583 2.439835 2.823792 2.430952 1.403869 7 C 1.493218 2.450601 3.748470 4.275821 3.818695 8 C 2.450601 1.493218 2.561248 3.818696 4.275822 9 H 3.431600 2.158502 1.088236 2.166290 3.415729 10 H 3.880848 3.395011 2.158872 1.089488 2.156654 11 H 3.395011 3.880848 3.416710 2.156654 1.089488 12 H 2.158502 3.431600 3.912010 3.415729 2.166290 13 H 2.171450 3.331580 4.518630 4.827098 4.128483 14 H 3.331585 2.171451 2.784200 4.128486 4.827107 15 S 2.559020 2.559018 3.877882 4.842144 4.842147 16 O 3.188798 3.188791 4.268102 5.110268 5.110276 17 O 3.737108 3.737109 5.067791 6.112374 6.112374 18 H 3.072109 2.168889 3.083144 4.359223 4.862293 19 H 2.168890 3.072117 4.347140 4.862301 4.359224 6 7 8 9 10 6 C 0.000000 7 C 2.561248 0.000000 8 C 3.748471 2.652831 0.000000 9 H 3.912010 4.607696 2.822436 0.000000 10 H 3.416710 5.363998 4.709980 2.486827 0.000000 11 H 2.158872 4.709980 5.364000 4.313102 2.483601 12 H 1.088236 2.822436 4.607697 5.000213 4.313102 13 H 2.784201 1.106765 3.622754 5.439594 5.894740 14 H 4.518638 3.622755 1.106764 2.675908 4.858775 15 S 3.877887 1.784773 1.784773 4.397860 5.853376 16 O 4.268119 2.639473 2.639469 4.744511 6.042305 17 O 5.067790 2.661963 2.661966 5.477902 7.123099 18 H 4.347128 3.170105 1.107420 3.192136 5.198958 19 H 3.083139 1.107420 3.170109 5.178828 5.940502 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.858773 2.675915 0.000000 14 H 5.894750 5.439605 4.485557 0.000000 15 S 5.853380 4.397868 2.442195 2.442194 0.000000 16 O 6.042319 4.744537 2.822206 2.822202 1.445149 17 O 7.123099 5.477900 3.246175 3.246176 1.444820 18 H 5.940492 5.178814 4.239372 1.747432 2.439249 19 H 5.198956 3.192123 1.747432 4.239375 2.439248 16 17 18 19 16 O 0.000000 17 O 2.489176 0.000000 18 H 3.561334 2.784494 0.000000 19 H 3.561336 2.784488 3.325957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925144 0.7034662 0.6267991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5329766353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000291 0.000000 0.000272 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964392588986E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160571 -0.000000021 0.000771613 2 6 0.000160592 -0.000000538 0.000771566 3 6 0.000308606 0.000034962 -0.000138411 4 6 0.000477864 -0.000011321 -0.001165350 5 6 0.000477819 0.000012045 -0.001165170 6 6 0.000308548 -0.000034910 -0.000138172 7 6 0.000168946 0.000114969 0.001252386 8 6 0.000168945 -0.000115867 0.001252438 9 1 0.000025376 0.000002980 -0.000012868 10 1 0.000040603 0.000004036 -0.000170121 11 1 0.000040600 -0.000003923 -0.000170094 12 1 0.000025367 -0.000002975 -0.000012831 13 1 0.000023621 -0.000043707 0.000160436 14 1 0.000023631 0.000043607 0.000160486 15 16 -0.000717230 -0.000000009 0.000189416 16 8 -0.002589307 0.000000301 -0.000035930 17 8 0.000839384 0.000000484 -0.001831731 18 1 0.000028026 -0.000079897 0.000141152 19 1 0.000028038 0.000079784 0.000141184 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589307 RMS 0.000582736 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006094366 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 12.69561 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710593 0.711632 -0.306878 2 6 0 0.710532 -0.711485 -0.307350 3 6 0 1.898450 -1.411801 -0.127342 4 6 0 3.089739 -0.697578 0.076201 5 6 0 3.089799 0.697269 0.076657 6 6 0 1.898571 1.411728 -0.126414 7 6 0 -0.646437 1.327537 -0.398945 8 6 0 -0.646549 -1.327214 -0.399840 9 1 0 1.905034 -2.500022 -0.124341 10 1 0 4.018670 -1.242085 0.242263 11 1 0 4.018778 1.241587 0.243072 12 1 0 1.905248 2.499946 -0.122698 13 1 0 -0.738503 2.239470 0.221629 14 1 0 -0.738695 -2.239559 0.220116 15 16 0 -1.707964 0.000023 0.144499 16 8 0 -1.765998 -0.000465 1.588487 17 8 0 -2.943504 0.000330 -0.604692 18 1 0 -0.879590 -1.671350 -1.426443 19 1 0 -0.879454 1.672389 -1.425313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423117 0.000000 3 C 2.439714 1.390681 0.000000 4 C 2.791587 2.409965 1.403821 0.000000 5 C 2.409965 2.791587 2.430865 1.394847 0.000000 6 C 1.390681 2.439714 2.823529 2.430865 1.403821 7 C 1.493099 2.450993 3.748892 4.276198 3.818756 8 C 2.450993 1.493099 2.560943 3.818756 4.276199 9 H 3.431433 2.158516 1.088245 2.166229 3.415661 10 H 3.880972 3.395201 2.158876 1.089485 2.156692 11 H 3.395201 3.880972 3.416645 2.156692 1.089485 12 H 2.158516 3.431433 3.911756 3.415661 2.166229 13 H 2.171056 3.329813 4.517419 4.827301 4.129806 14 H 3.329817 2.171057 2.785757 4.129809 4.827308 15 S 2.561161 2.561159 3.882443 4.848636 4.848638 16 O 3.198904 3.198898 4.285337 5.133337 5.133344 17 O 3.734577 3.734578 5.066211 6.111523 6.111523 18 H 3.075826 2.168455 3.077748 4.354508 4.860629 19 H 2.168456 3.075833 4.348989 4.860636 4.354508 6 7 8 9 10 6 C 0.000000 7 C 2.560942 0.000000 8 C 3.748893 2.654751 0.000000 9 H 3.911756 4.608212 2.821693 0.000000 10 H 3.416645 5.364451 4.709969 2.486818 0.000000 11 H 2.158876 4.709969 5.364452 4.313067 2.483672 12 H 1.088245 2.821693 4.608213 4.999968 4.313067 13 H 2.785758 1.106892 3.621590 5.437901 5.895112 14 H 4.517427 3.621591 1.106892 2.678767 4.860861 15 S 3.882448 1.784508 1.784507 4.401847 5.860609 16 O 4.285351 2.639487 2.639484 4.760046 6.067646 17 O 5.066210 2.660889 2.660891 5.476387 7.122696 18 H 4.348979 3.178590 1.107542 3.183755 5.192475 19 H 3.077744 1.107542 3.178593 5.182172 5.938568 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 4.860859 2.678774 0.000000 14 H 5.895121 5.437910 4.479029 0.000000 15 S 5.860612 4.401854 2.441501 2.441501 0.000000 16 O 6.067657 4.760069 2.818040 2.818037 1.445153 17 O 7.122696 5.476386 3.249398 3.249399 1.444938 18 H 5.938559 5.182160 4.246240 1.747532 2.438760 19 H 5.192473 3.183744 1.747532 4.246243 2.438759 16 17 18 19 16 O 0.000000 17 O 2.489288 0.000000 18 H 3.559126 2.780203 0.000000 19 H 3.559127 2.780198 3.343738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4945910 0.7020366 0.6254109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4523123685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000285 0.000000 0.000279 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967346190079E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.49D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154667 0.000000452 0.000740533 2 6 0.000154683 -0.000000986 0.000740491 3 6 0.000290972 0.000034182 -0.000136226 4 6 0.000445094 -0.000011266 -0.001122854 5 6 0.000445055 0.000011968 -0.001122696 6 6 0.000290924 -0.000034128 -0.000136021 7 6 0.000162232 0.000110606 0.001216095 8 6 0.000162230 -0.000111474 0.001216134 9 1 0.000023890 0.000002918 -0.000012644 10 1 0.000036913 0.000003999 -0.000163644 11 1 0.000036911 -0.000003890 -0.000163620 12 1 0.000023883 -0.000002912 -0.000012612 13 1 0.000023008 -0.000044038 0.000155403 14 1 0.000023018 0.000043941 0.000155450 15 16 -0.000676100 -0.000000012 0.000184324 16 8 -0.002493299 0.000000281 -0.000058862 17 8 0.000842425 0.000000470 -0.001756661 18 1 0.000026743 -0.000077285 0.000138689 19 1 0.000026753 0.000077176 0.000138721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002493299 RMS 0.000561571 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006381821 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 12.93985 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711830 0.711544 -0.300190 2 6 0 0.711770 -0.711401 -0.300663 3 6 0 1.901008 -1.411671 -0.128603 4 6 0 3.093812 -0.697590 0.066036 5 6 0 3.093872 0.697287 0.066493 6 6 0 1.901129 1.411598 -0.127673 7 6 0 -0.644890 1.328488 -0.387868 8 6 0 -0.645001 -1.328172 -0.388763 9 1 0 1.907564 -2.499901 -0.125726 10 1 0 4.023994 -1.242114 0.224866 11 1 0 4.024101 1.241627 0.225678 12 1 0 1.907777 2.499825 -0.124080 13 1 0 -0.736075 2.236082 0.239387 14 1 0 -0.736266 -2.236183 0.237877 15 16 0 -1.710112 0.000023 0.145072 16 8 0 -1.782966 -0.000463 1.588396 17 8 0 -2.937992 0.000333 -0.616826 18 1 0 -0.877019 -1.680317 -1.413009 19 1 0 -0.876882 1.681345 -1.411874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422945 0.000000 3 C 2.439595 1.390780 0.000000 4 C 2.791705 2.410141 1.403772 0.000000 5 C 2.410141 2.791705 2.430779 1.394877 0.000000 6 C 1.390780 2.439595 2.823269 2.430779 1.403772 7 C 1.492982 2.451383 3.749304 4.276553 3.818795 8 C 2.451383 1.492982 2.560629 3.818795 4.276554 9 H 3.431267 2.158531 1.088254 2.166167 3.415594 10 H 3.881094 3.395389 2.158879 1.089483 2.156730 11 H 3.395389 3.881094 3.416581 2.156730 1.089483 12 H 2.158531 3.431267 3.911504 3.415594 2.166167 13 H 2.170665 3.327997 4.516162 4.827475 4.131134 14 H 3.328001 2.170666 2.787354 4.131137 4.827481 15 S 2.563264 2.563263 3.886897 4.854955 4.854957 16 O 3.209006 3.209000 4.302471 5.156212 5.156218 17 O 3.731927 3.731928 5.064390 6.110323 6.110323 18 H 3.079579 2.168032 3.072346 4.349807 4.859002 19 H 2.168032 3.079585 4.350886 4.859008 4.349808 6 7 8 9 10 6 C 0.000000 7 C 2.560629 0.000000 8 C 3.749305 2.656660 0.000000 9 H 3.911504 4.608719 2.820944 0.000000 10 H 3.416581 5.364877 4.709932 2.486809 0.000000 11 H 2.158879 4.709932 5.364878 4.313032 2.483741 12 H 1.088254 2.820944 4.608720 4.999726 4.313032 13 H 2.787355 1.107019 3.620328 5.436144 5.895448 14 H 4.516169 3.620329 1.107018 2.681714 4.862964 15 S 3.886900 1.784249 1.784248 4.405738 5.867643 16 O 4.302483 2.639497 2.639494 4.775501 6.092757 17 O 5.064388 2.659838 2.659840 5.474647 7.121894 18 H 4.350877 3.187115 1.107663 3.175329 5.185999 19 H 3.072342 1.107663 3.187118 5.185570 5.936676 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.862962 2.681720 0.000000 14 H 5.895456 5.436152 4.472265 0.000000 15 S 5.867647 4.405744 2.440820 2.440820 0.000000 16 O 6.092767 4.775521 2.813883 2.813881 1.445161 17 O 7.121893 5.474645 3.252708 3.252709 1.445053 18 H 5.936668 5.185559 4.253053 1.747633 2.438278 19 H 5.185997 3.175319 1.747633 4.253055 2.438278 16 17 18 19 16 O 0.000000 17 O 2.489395 0.000000 18 H 3.556835 2.775986 0.000000 19 H 3.556837 2.775982 3.361662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4965859 0.7006464 0.6240614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3737437944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000278 0.000000 0.000287 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970193697667E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148796 0.000000929 0.000710257 2 6 0.000148812 -0.000001439 0.000710219 3 6 0.000273925 0.000033413 -0.000133847 4 6 0.000413781 -0.000011203 -0.001081141 5 6 0.000413748 0.000011881 -0.001081000 6 6 0.000273886 -0.000033357 -0.000133670 7 6 0.000155612 0.000106240 0.001179870 8 6 0.000155609 -0.000107077 0.001179898 9 1 0.000022457 0.000002856 -0.000012400 10 1 0.000033403 0.000003963 -0.000157306 11 1 0.000033402 -0.000003859 -0.000157286 12 1 0.000022451 -0.000002850 -0.000012372 13 1 0.000022386 -0.000044328 0.000150338 14 1 0.000022396 0.000044233 0.000150383 15 16 -0.000636653 -0.000000016 0.000179098 16 8 -0.002398689 0.000000265 -0.000080462 17 8 0.000843638 0.000000455 -0.001682986 18 1 0.000025514 -0.000074637 0.000136187 19 1 0.000025525 0.000074532 0.000136219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398689 RMS 0.000540813 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006688677 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 13.18409 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713061 0.711456 -0.293534 2 6 0 0.713001 -0.711319 -0.294007 3 6 0 1.903505 -1.411542 -0.129887 4 6 0 3.097746 -0.697602 0.055880 5 6 0 3.097806 0.697306 0.056338 6 6 0 1.903625 1.411470 -0.128956 7 6 0 -0.643346 1.329431 -0.376717 8 6 0 -0.643457 -1.329124 -0.377611 9 1 0 1.910029 -2.499781 -0.127135 10 1 0 4.029117 -1.242142 0.207512 11 1 0 4.029224 1.241666 0.208326 12 1 0 1.910242 2.499706 -0.125486 13 1 0 -0.733628 2.232574 0.257278 14 1 0 -0.733819 -2.232687 0.255773 15 16 0 -1.712201 0.000023 0.145649 16 8 0 -1.799907 -0.000461 1.588157 17 8 0 -2.932271 0.000336 -0.628902 18 1 0 -0.874496 -1.689352 -1.399393 19 1 0 -0.874358 1.690369 -1.398254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422775 0.000000 3 C 2.439479 1.390880 0.000000 4 C 2.791820 2.410315 1.403721 0.000000 5 C 2.410315 2.791820 2.430694 1.394908 0.000000 6 C 1.390880 2.439479 2.823012 2.430694 1.403721 7 C 1.492867 2.451770 3.749708 4.276888 3.818813 8 C 2.451770 1.492867 2.560308 3.818814 4.276889 9 H 3.431103 2.158546 1.088262 2.166106 3.415529 10 H 3.881214 3.395574 2.158880 1.089480 2.156769 11 H 3.395574 3.881214 3.416516 2.156769 1.089480 12 H 2.158546 3.431103 3.911257 3.415529 2.166106 13 H 2.170277 3.326132 4.514859 4.827621 4.132471 14 H 3.326135 2.170278 2.788994 4.132473 4.827627 15 S 2.565329 2.565328 3.891241 4.861104 4.861105 16 O 3.219098 3.219094 4.319500 5.178888 5.178894 17 O 3.729156 3.729157 5.062326 6.108776 6.108776 18 H 3.083366 2.167620 3.066939 4.345124 4.857414 19 H 2.167620 3.083371 4.352830 4.857420 4.345124 6 7 8 9 10 6 C 0.000000 7 C 2.560308 0.000000 8 C 3.749708 2.658555 0.000000 9 H 3.911257 4.609217 2.820190 0.000000 10 H 3.416516 5.365279 4.709871 2.486801 0.000000 11 H 2.158880 4.709871 5.365280 4.312998 2.483809 12 H 1.088262 2.820190 4.609218 4.999488 4.312998 13 H 2.788995 1.107144 3.618965 5.434325 5.895750 14 H 4.514865 3.618966 1.107144 2.684751 4.865086 15 S 3.891245 1.783997 1.783996 4.409533 5.874481 16 O 4.319511 2.639503 2.639501 4.790872 6.117636 17 O 5.062324 2.658809 2.658811 5.472680 7.120692 18 H 4.352823 3.195677 1.107782 3.166862 5.179533 19 H 3.066936 1.107782 3.195679 5.189019 5.934827 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 4.865085 2.684757 0.000000 14 H 5.895757 5.434332 4.465261 0.000000 15 S 5.874484 4.409538 2.440154 2.440154 0.000000 16 O 6.117645 4.790889 2.809739 2.809737 1.445172 17 O 7.120692 5.472678 3.256106 3.256107 1.445164 18 H 5.934821 5.189009 4.259802 1.747736 2.437805 19 H 5.179532 3.166854 1.747736 4.259804 2.437804 16 17 18 19 16 O 0.000000 17 O 2.489498 0.000000 18 H 3.554461 2.771848 0.000000 19 H 3.554462 2.771844 3.379721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985007 0.6992955 0.6227503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2972745937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000272 0.000000 0.000294 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.972937049207E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.40D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142988 0.000001430 0.000680764 2 6 0.000143000 -0.000001917 0.000680733 3 6 0.000257437 0.000032650 -0.000131297 4 6 0.000383903 -0.000011101 -0.001040204 5 6 0.000383876 0.000011756 -0.001040082 6 6 0.000257404 -0.000032592 -0.000131146 7 6 0.000149095 0.000101881 0.001143743 8 6 0.000149092 -0.000102688 0.001143762 9 1 0.000021072 0.000002796 -0.000012137 10 1 0.000030074 0.000003926 -0.000151104 11 1 0.000030073 -0.000003826 -0.000151086 12 1 0.000021067 -0.000002791 -0.000012113 13 1 0.000021759 -0.000044576 0.000145245 14 1 0.000021767 0.000044484 0.000145288 15 16 -0.000598882 -0.000000018 0.000173756 16 8 -0.002305527 0.000000249 -0.000100724 17 8 0.000843110 0.000000439 -0.001610723 18 1 0.000024341 -0.000071958 0.000133647 19 1 0.000024350 0.000071856 0.000133679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002305527 RMS 0.000520461 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007016246 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 13.42834 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714284 0.711370 -0.286908 2 6 0 0.714224 -0.711237 -0.287382 3 6 0 1.905938 -1.411416 -0.131194 4 6 0 3.101543 -0.697615 0.045735 5 6 0 3.101603 0.697325 0.046194 6 6 0 1.906057 1.411344 -0.130261 7 6 0 -0.641806 1.330367 -0.365494 8 6 0 -0.641918 -1.330067 -0.366388 9 1 0 1.912429 -2.499663 -0.128567 10 1 0 4.034041 -1.242169 0.190198 11 1 0 4.034147 1.241705 0.191015 12 1 0 1.912641 2.499589 -0.126915 13 1 0 -0.731165 2.228944 0.275300 14 1 0 -0.731354 -2.229069 0.273799 15 16 0 -1.714230 0.000023 0.146228 16 8 0 -1.816818 -0.000460 1.587768 17 8 0 -2.926341 0.000340 -0.640918 18 1 0 -0.872020 -1.698450 -1.385598 19 1 0 -0.871881 1.699457 -1.384454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422606 0.000000 3 C 2.439365 1.390981 0.000000 4 C 2.791934 2.410487 1.403669 0.000000 5 C 2.410487 2.791934 2.430611 1.394940 0.000000 6 C 1.390981 2.439365 2.822760 2.430611 1.403669 7 C 1.492753 2.452155 3.750102 4.277205 3.818814 8 C 2.452155 1.492753 2.559981 3.818814 4.277205 9 H 3.430941 2.158562 1.088270 2.166045 3.415466 10 H 3.881332 3.395756 2.158880 1.089478 2.156807 11 H 3.395756 3.881332 3.416452 2.156807 1.089478 12 H 2.158562 3.430941 3.911013 3.415466 2.166045 13 H 2.169892 3.324217 4.513509 4.827742 4.133818 14 H 3.324220 2.169893 2.790678 4.133820 4.827747 15 S 2.567353 2.567352 3.895476 4.867080 4.867081 16 O 3.229178 3.229174 4.336420 5.201362 5.201367 17 O 3.726262 3.726263 5.060018 6.106883 6.106882 18 H 3.087185 2.167219 3.061530 4.340459 4.855867 19 H 2.167219 3.087189 4.354821 4.855872 4.340460 6 7 8 9 10 6 C 0.000000 7 C 2.559980 0.000000 8 C 3.750102 2.660434 0.000000 9 H 3.911013 4.609705 2.819433 0.000000 10 H 3.416452 5.365658 4.709789 2.486793 0.000000 11 H 2.158880 4.709788 5.365659 4.312964 2.483874 12 H 1.088270 2.819433 4.609706 4.999253 4.312964 13 H 2.790679 1.107268 3.617497 5.432442 5.896020 14 H 4.513514 3.617498 1.107268 2.687882 4.867233 15 S 3.895479 1.783751 1.783751 4.413230 5.881122 16 O 4.336429 2.639505 2.639503 4.806154 6.142280 17 O 5.060017 2.657805 2.657807 5.470486 7.119094 18 H 4.354814 3.204270 1.107900 3.158358 5.173081 19 H 3.061527 1.107900 3.204272 5.192518 5.933023 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.867232 2.687887 0.000000 14 H 5.896026 5.432448 4.458012 0.000000 15 S 5.881125 4.413234 2.439501 2.439501 0.000000 16 O 6.142287 4.806168 2.805611 2.805609 1.445186 17 O 7.119094 5.470484 3.259590 3.259591 1.445272 18 H 5.933017 5.192510 4.266480 1.747839 2.437339 19 H 5.173079 3.158351 1.747839 4.266482 2.437339 16 17 18 19 16 O 0.000000 17 O 2.489596 0.000000 18 H 3.552003 2.767791 0.000000 19 H 3.552004 2.767788 3.397908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003372 0.6979835 0.6214775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2229071836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000266 0.000000 0.000301 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975578174766E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.70D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137222 0.000001910 0.000652045 2 6 0.000137233 -0.000002375 0.000652018 3 6 0.000241565 0.000031904 -0.000128587 4 6 0.000355393 -0.000011022 -0.001000044 5 6 0.000355370 0.000011654 -0.000999937 6 6 0.000241537 -0.000031846 -0.000128460 7 6 0.000142679 0.000097533 0.001107735 8 6 0.000142676 -0.000098312 0.001107745 9 1 0.000019741 0.000002737 -0.000011861 10 1 0.000026909 0.000003892 -0.000145039 11 1 0.000026908 -0.000003795 -0.000145024 12 1 0.000019737 -0.000002731 -0.000011840 13 1 0.000021126 -0.000044779 0.000140133 14 1 0.000021134 0.000044690 0.000140174 15 16 -0.000562677 -0.000000020 0.000168343 16 8 -0.002213861 0.000000235 -0.000119660 17 8 0.000840864 0.000000424 -0.001539915 18 1 0.000023217 -0.000069251 0.000131071 19 1 0.000023226 0.000069153 0.000131103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213861 RMS 0.000500513 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007366652 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 13.67258 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715498 0.711284 -0.280314 2 6 0 0.715438 -0.711156 -0.280787 3 6 0 1.908306 -1.411291 -0.132524 4 6 0 3.105202 -0.697628 0.035600 5 6 0 3.105261 0.697344 0.036060 6 6 0 1.908426 1.411220 -0.131589 7 6 0 -0.640271 1.331293 -0.354200 8 6 0 -0.640383 -1.331001 -0.355094 9 1 0 1.914763 -2.499548 -0.130020 10 1 0 4.038768 -1.242196 0.172927 11 1 0 4.038874 1.241742 0.173745 12 1 0 1.914975 2.499474 -0.128366 13 1 0 -0.728685 2.225189 0.293448 14 1 0 -0.728874 -2.225326 0.291951 15 16 0 -1.716201 0.000023 0.146810 16 8 0 -1.833695 -0.000458 1.587229 17 8 0 -2.920203 0.000343 -0.652872 18 1 0 -0.869590 -1.707609 -1.371622 19 1 0 -0.869449 1.708605 -1.370473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422440 0.000000 3 C 2.439254 1.391081 0.000000 4 C 2.792046 2.410655 1.403617 0.000000 5 C 2.410655 2.792046 2.430528 1.394973 0.000000 6 C 1.391081 2.439254 2.822512 2.430528 1.403617 7 C 1.492642 2.452536 3.750487 4.277503 3.818796 8 C 2.452536 1.492642 2.559648 3.818797 4.277503 9 H 3.430782 2.158578 1.088278 2.165985 3.415404 10 H 3.881447 3.395936 2.158879 1.089476 2.156846 11 H 3.395936 3.881447 3.416387 2.156846 1.089476 12 H 2.158578 3.430782 3.910773 3.415404 2.165985 13 H 2.169510 3.322252 4.512113 4.827839 4.135178 14 H 3.322254 2.169511 2.792409 4.135180 4.827844 15 S 2.569336 2.569335 3.899601 4.872885 4.872886 16 O 3.239240 3.239237 4.353226 5.223630 5.223633 17 O 3.723245 3.723246 5.057467 6.104642 6.104642 18 H 3.091035 2.166830 3.056121 4.335816 4.854360 19 H 2.166830 3.091039 4.356856 4.854364 4.335816 6 7 8 9 10 6 C 0.000000 7 C 2.559648 0.000000 8 C 3.750488 2.662294 0.000000 9 H 3.910773 4.610184 2.818675 0.000000 10 H 3.416387 5.366014 4.709686 2.486786 0.000000 11 H 2.158879 4.709685 5.366015 4.312930 2.483938 12 H 1.088278 2.818675 4.610184 4.999022 4.312930 13 H 2.792410 1.107391 3.615922 5.430495 5.896260 14 H 4.512117 3.615923 1.107391 2.691110 4.869406 15 S 3.899603 1.783513 1.783513 4.416830 5.887567 16 O 4.353233 2.639502 2.639500 4.821341 6.166683 17 O 5.057466 2.656826 2.656827 5.468064 7.117100 18 H 4.356850 3.212889 1.108015 3.149819 5.166644 19 H 3.056118 1.108015 3.212891 5.196066 5.931264 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.869405 2.691114 0.000000 14 H 5.896265 5.430500 4.450515 0.000000 15 S 5.887569 4.416833 2.438864 2.438864 0.000000 16 O 6.166690 4.821354 2.801503 2.801502 1.445203 17 O 7.117100 5.468062 3.263160 3.263160 1.445376 18 H 5.931259 5.196059 4.273079 1.747944 2.436881 19 H 5.166643 3.149813 1.747943 4.273081 2.436881 16 17 18 19 16 O 0.000000 17 O 2.489689 0.000000 18 H 3.549459 2.763822 0.000000 19 H 3.549460 2.763820 3.416213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5020972 0.6967106 0.6202427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1506444474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000259 0.000000 0.000308 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978118994043E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.35D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131527 0.000002391 0.000624085 2 6 0.000131535 -0.000002835 0.000624057 3 6 0.000226271 0.000031173 -0.000125736 4 6 0.000328231 -0.000010936 -0.000960658 5 6 0.000328212 0.000011545 -0.000960565 6 6 0.000226250 -0.000031114 -0.000125630 7 6 0.000136373 0.000093210 0.001071871 8 6 0.000136370 -0.000093960 0.001071875 9 1 0.000018461 0.000002678 -0.000011572 10 1 0.000023907 0.000003858 -0.000139107 11 1 0.000023907 -0.000003766 -0.000139094 12 1 0.000018458 -0.000002672 -0.000011555 13 1 0.000020488 -0.000044938 0.000135005 14 1 0.000020496 0.000044851 0.000135044 15 16 -0.000528040 -0.000000022 0.000162875 16 8 -0.002123725 0.000000222 -0.000137272 17 8 0.000836985 0.000000408 -0.001470573 18 1 0.000022143 -0.000066521 0.000128459 19 1 0.000022151 0.000066426 0.000128491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123725 RMS 0.000480967 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007741350 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 13.91683 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716703 0.711199 -0.273749 2 6 0 0.716643 -0.711076 -0.274223 3 6 0 1.910610 -1.411169 -0.133874 4 6 0 3.108724 -0.697641 0.025475 5 6 0 3.108783 0.697364 0.025936 6 6 0 1.910729 1.411099 -0.132939 7 6 0 -0.638740 1.332209 -0.342837 8 6 0 -0.638852 -1.331925 -0.343731 9 1 0 1.917030 -2.499434 -0.131494 10 1 0 4.043298 -1.242221 0.155697 11 1 0 4.043403 1.241778 0.156517 12 1 0 1.917242 2.499361 -0.129838 13 1 0 -0.726190 2.221307 0.311716 14 1 0 -0.726378 -2.221456 0.310224 15 16 0 -1.718112 0.000022 0.147394 16 8 0 -1.850535 -0.000456 1.586537 17 8 0 -2.913858 0.000346 -0.664761 18 1 0 -0.867205 -1.716822 -1.357465 19 1 0 -0.867063 1.717807 -1.356311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422275 0.000000 3 C 2.439145 1.391182 0.000000 4 C 2.792156 2.410820 1.403563 0.000000 5 C 2.410820 2.792156 2.430447 1.395006 0.000000 6 C 1.391182 2.439145 2.822268 2.430447 1.403563 7 C 1.492532 2.452913 3.750863 4.277784 3.818763 8 C 2.452913 1.492532 2.559312 3.818764 4.277784 9 H 3.430625 2.158594 1.088286 2.165925 3.415344 10 H 3.881560 3.396112 2.158877 1.089474 2.156884 11 H 3.396112 3.881560 3.416323 2.156884 1.089474 12 H 2.158594 3.430625 3.910538 3.415344 2.165925 13 H 2.169132 3.320235 4.510671 4.827914 4.136555 14 H 3.320237 2.169133 2.794189 4.136556 4.827918 15 S 2.571276 2.571275 3.903614 4.878519 4.878520 16 O 3.249281 3.249279 4.369913 5.245687 5.245690 17 O 3.720103 3.720104 5.054672 6.102057 6.102057 18 H 3.094914 2.166452 3.050714 4.331196 4.852894 19 H 2.166452 3.094917 4.358935 4.852897 4.331197 6 7 8 9 10 6 C 0.000000 7 C 2.559312 0.000000 8 C 3.750864 2.664134 0.000000 9 H 3.910538 4.610652 2.817917 0.000000 10 H 3.416323 5.366349 4.709565 2.486780 0.000000 11 H 2.158877 4.709565 5.366350 4.312897 2.484000 12 H 1.088286 2.817917 4.610653 4.998795 4.312897 13 H 2.794190 1.107513 3.614236 5.428485 5.896472 14 H 4.510675 3.614236 1.107513 2.694437 4.871610 15 S 3.903616 1.783281 1.783281 4.420331 5.893817 16 O 4.369920 2.639494 2.639493 4.836432 6.190844 17 O 5.054671 2.655871 2.655872 5.465414 7.114712 18 H 4.358930 3.221530 1.108128 3.141250 5.160227 19 H 3.050712 1.108128 3.221532 5.199661 5.929552 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.871609 2.694441 0.000000 14 H 5.896476 5.428489 4.442764 0.000000 15 S 5.893819 4.420334 2.438241 2.438241 0.000000 16 O 6.190849 4.836442 2.797419 2.797418 1.445222 17 O 7.114712 5.465413 3.266813 3.266813 1.445477 18 H 5.929547 5.199655 4.279593 1.748049 2.436432 19 H 5.160226 3.141244 1.748049 4.279595 2.436432 16 17 18 19 16 O 0.000000 17 O 2.489778 0.000000 18 H 3.546830 2.759945 0.000000 19 H 3.546830 2.759943 3.434630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5037823 0.6954765 0.6190459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0804886735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000253 0.000000 0.000315 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980561413903E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125908 0.000002873 0.000596862 2 6 0.000125915 -0.000003295 0.000596841 3 6 0.000211556 0.000030455 -0.000122755 4 6 0.000302382 -0.000010841 -0.000922044 5 6 0.000302367 0.000011428 -0.000921963 6 6 0.000211537 -0.000030396 -0.000122667 7 6 0.000130179 0.000088920 0.001036174 8 6 0.000130175 -0.000089642 0.001036171 9 1 0.000017232 0.000002621 -0.000011272 10 1 0.000021065 0.000003825 -0.000133307 11 1 0.000021065 -0.000003736 -0.000133297 12 1 0.000017229 -0.000002615 -0.000011257 13 1 0.000019848 -0.000045050 0.000129866 14 1 0.000019855 0.000044966 0.000129904 15 16 -0.000494932 -0.000000023 0.000157367 16 8 -0.002035152 0.000000211 -0.000153572 17 8 0.000831532 0.000000392 -0.001402711 18 1 0.000021117 -0.000063770 0.000125814 19 1 0.000021124 0.000063678 0.000125846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035152 RMS 0.000461821 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008142154 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 14.16107 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717897 0.711116 -0.267215 2 6 0 0.717837 -0.710996 -0.267689 3 6 0 1.912848 -1.411049 -0.135246 4 6 0 3.112108 -0.697655 0.015362 5 6 0 3.112167 0.697384 0.015824 6 6 0 1.912967 1.410980 -0.134309 7 6 0 -0.637215 1.333113 -0.331407 8 6 0 -0.637327 -1.332837 -0.332301 9 1 0 1.919230 -2.499322 -0.132988 10 1 0 4.047632 -1.242246 0.138510 11 1 0 4.047737 1.241814 0.139331 12 1 0 1.919441 2.499250 -0.131330 13 1 0 -0.723680 2.217297 0.330101 14 1 0 -0.723868 -2.217459 0.328612 15 16 0 -1.719965 0.000022 0.147980 16 8 0 -1.867336 -0.000455 1.585691 17 8 0 -2.907306 0.000350 -0.676582 18 1 0 -0.864865 -1.726087 -1.343129 19 1 0 -0.864722 1.727062 -1.341970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422112 0.000000 3 C 2.439038 1.391282 0.000000 4 C 2.792263 2.410981 1.403510 0.000000 5 C 2.410981 2.792263 2.430367 1.395040 0.000000 6 C 1.391282 2.439038 2.822029 2.430367 1.403510 7 C 1.492424 2.453286 3.751230 4.278048 3.818716 8 C 2.453286 1.492424 2.558973 3.818716 4.278048 9 H 3.430471 2.158610 1.088294 2.165865 3.415286 10 H 3.881671 3.396286 2.158874 1.089472 2.156922 11 H 3.396286 3.881671 3.416259 2.156922 1.089472 12 H 2.158610 3.430471 3.910307 3.415286 2.165865 13 H 2.168759 3.318167 4.509183 4.827969 4.137950 14 H 3.318169 2.168759 2.796021 4.137951 4.827972 15 S 2.573171 2.573171 3.907515 4.883981 4.883982 16 O 3.259298 3.259295 4.386478 5.267531 5.267534 17 O 3.716836 3.716836 5.051631 6.099127 6.099126 18 H 3.098820 2.166086 3.045311 4.326602 4.851469 19 H 2.166086 3.098823 4.361057 4.851472 4.326603 6 7 8 9 10 6 C 0.000000 7 C 2.558973 0.000000 8 C 3.751231 2.665950 0.000000 9 H 3.910307 4.611111 2.817161 0.000000 10 H 3.416259 5.366664 4.709428 2.486775 0.000000 11 H 2.158874 4.709428 5.366665 4.312865 2.484060 12 H 1.088294 2.817161 4.611111 4.998573 4.312865 13 H 2.796021 1.107633 3.612435 5.426410 5.896657 14 H 4.509186 3.612436 1.107633 2.697867 4.873847 15 S 3.907516 1.783056 1.783056 4.423732 5.899872 16 O 4.386484 2.639482 2.639481 4.851420 6.214758 17 O 5.051630 2.654942 2.654943 5.462536 7.111932 18 H 4.361053 3.230188 1.108239 3.132653 5.153832 19 H 3.045310 1.108239 3.230189 5.203302 5.927886 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.873847 2.697870 0.000000 14 H 5.896661 5.426414 4.434756 0.000000 15 S 5.899873 4.423735 2.437634 2.437634 0.000000 16 O 6.214763 4.851429 2.793364 2.793362 1.445245 17 O 7.111932 5.462535 3.270549 3.270549 1.445573 18 H 5.927882 5.203296 4.286014 1.748154 2.435992 19 H 5.153831 3.132649 1.748154 4.286015 2.435992 16 17 18 19 16 O 0.000000 17 O 2.489863 0.000000 18 H 3.544114 2.756163 0.000000 19 H 3.544115 2.756161 3.453149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5053942 0.6942811 0.6178867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0124417456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000247 0.000000 0.000322 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982907325540E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120373 0.000003351 0.000570373 2 6 0.000120379 -0.000003753 0.000570354 3 6 0.000197414 0.000029751 -0.000119659 4 6 0.000277810 -0.000010743 -0.000884197 5 6 0.000277797 0.000011307 -0.000884128 6 6 0.000197399 -0.000029692 -0.000119586 7 6 0.000124101 0.000084670 0.001000662 8 6 0.000124097 -0.000085365 0.001000653 9 1 0.000016052 0.000002565 -0.000010962 10 1 0.000018376 0.000003792 -0.000127638 11 1 0.000018376 -0.000003707 -0.000127630 12 1 0.000016050 -0.000002559 -0.000010950 13 1 0.000019204 -0.000045114 0.000124722 14 1 0.000019211 0.000045033 0.000124759 15 16 -0.000463315 -0.000000025 0.000151834 16 8 -0.001948167 0.000000201 -0.000168573 17 8 0.000824562 0.000000376 -0.001336340 18 1 0.000020137 -0.000061004 0.000123137 19 1 0.000020144 0.000060915 0.000123168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948167 RMS 0.000443069 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008568533 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 14.40531 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719080 0.711033 -0.260710 2 6 0 0.719021 -0.710919 -0.261184 3 6 0 1.915020 -1.410932 -0.136637 4 6 0 3.115356 -0.697669 0.005261 5 6 0 3.115415 0.697405 0.005724 6 6 0 1.915139 1.410863 -0.135700 7 6 0 -0.635696 1.334005 -0.319910 8 6 0 -0.635807 -1.333737 -0.320804 9 1 0 1.921362 -2.499213 -0.134501 10 1 0 4.051772 -1.242269 0.121365 11 1 0 4.051877 1.241849 0.122188 12 1 0 1.921572 2.499142 -0.132841 13 1 0 -0.721157 2.213157 0.348596 14 1 0 -0.721344 -2.213331 0.347112 15 16 0 -1.721758 0.000022 0.148567 16 8 0 -1.884092 -0.000453 1.584691 17 8 0 -2.900549 0.000353 -0.688333 18 1 0 -0.862569 -1.735400 -1.328613 19 1 0 -0.862426 1.736363 -1.327448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421952 0.000000 3 C 2.438935 1.391382 0.000000 4 C 2.792368 2.411139 1.403455 0.000000 5 C 2.411139 2.792368 2.430288 1.395074 0.000000 6 C 1.391382 2.438935 2.821795 2.430288 1.403455 7 C 1.492319 2.453654 3.751588 4.278297 3.818655 8 C 2.453654 1.492319 2.558632 3.818655 4.278297 9 H 3.430319 2.158627 1.088302 2.165806 3.415230 10 H 3.881779 3.396455 2.158871 1.089470 2.156959 11 H 3.396455 3.881779 3.416196 2.156959 1.089470 12 H 2.158627 3.430319 3.910081 3.415230 2.165806 13 H 2.168390 3.316046 4.507649 4.828004 4.139366 14 H 3.316048 2.168390 2.797905 4.139367 4.828007 15 S 2.575022 2.575021 3.911302 4.889272 4.889273 16 O 3.269285 3.269283 4.402917 5.289158 5.289160 17 O 3.713441 3.713441 5.048346 6.095853 6.095852 18 H 3.102751 2.165731 3.039915 4.322036 4.850088 19 H 2.165732 3.102754 4.363221 4.850090 4.322036 6 7 8 9 10 6 C 0.000000 7 C 2.558632 0.000000 8 C 3.751588 2.667742 0.000000 9 H 3.910081 4.611559 2.816409 0.000000 10 H 3.416196 5.366960 4.709276 2.486770 0.000000 11 H 2.158871 4.709276 5.366961 4.312833 2.484118 12 H 1.088302 2.816409 4.611559 4.998355 4.312833 13 H 2.797905 1.107751 3.610517 5.424271 5.896818 14 H 4.507652 3.610518 1.107751 2.701402 4.876121 15 S 3.911304 1.782838 1.782838 4.427034 5.905733 16 O 4.402921 2.639465 2.639464 4.866303 6.238423 17 O 5.048345 2.654039 2.654040 5.459430 7.108761 18 H 4.363218 3.238857 1.108347 3.124033 5.147462 19 H 3.039914 1.108347 3.238858 5.206986 5.926268 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.876121 2.701405 0.000000 14 H 5.896821 5.424275 4.426488 0.000000 15 S 5.905734 4.427036 2.437043 2.437043 0.000000 16 O 6.238426 4.866310 2.789340 2.789339 1.445270 17 O 7.108761 5.459429 3.274366 3.274366 1.445666 18 H 5.926264 5.206981 4.292334 1.748260 2.435561 19 H 5.147461 3.124029 1.748260 4.292335 2.435561 16 17 18 19 16 O 0.000000 17 O 2.489944 0.000000 18 H 3.541312 2.752482 0.000000 19 H 3.541312 2.752480 3.471763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069348 0.6931243 0.6167650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9465078734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000241 0.000000 0.000328 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985158601772E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114930 0.000003815 0.000544608 2 6 0.000114934 -0.000004198 0.000544592 3 6 0.000183836 0.000029064 -0.000116461 4 6 0.000254480 -0.000010635 -0.000847120 5 6 0.000254470 0.000011178 -0.000847062 6 6 0.000183824 -0.000029005 -0.000116401 7 6 0.000118163 0.000080514 0.000965353 8 6 0.000118159 -0.000081182 0.000965339 9 1 0.000014925 0.000002507 -0.000010642 10 1 0.000015838 0.000003760 -0.000122097 11 1 0.000015838 -0.000003678 -0.000122090 12 1 0.000014923 -0.000002502 -0.000010632 13 1 0.000018557 -0.000045128 0.000119591 14 1 0.000018563 0.000045050 0.000119627 15 16 -0.000433158 -0.000000025 0.000146275 16 8 -0.001862807 0.000000192 -0.000182228 17 8 0.000816116 0.000000359 -0.001271485 18 1 0.000019202 -0.000058214 0.000120402 19 1 0.000019208 0.000058128 0.000120432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862807 RMS 0.000424710 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009019686 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 14.64956 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720252 0.710952 -0.254233 2 6 0 0.720192 -0.710842 -0.254707 3 6 0 1.917124 -1.410817 -0.138048 4 6 0 3.118467 -0.697683 -0.004827 5 6 0 3.118526 0.697425 -0.004364 6 6 0 1.917243 1.410749 -0.137110 7 6 0 -0.634182 1.334883 -0.308348 8 6 0 -0.634294 -1.334623 -0.309242 9 1 0 1.923425 -2.499106 -0.136032 10 1 0 4.055719 -1.242292 0.104262 11 1 0 4.055824 1.241882 0.105086 12 1 0 1.923635 2.499036 -0.134371 13 1 0 -0.718622 2.208884 0.367198 14 1 0 -0.718808 -2.209070 0.365717 15 16 0 -1.723493 0.000022 0.149155 16 8 0 -1.900803 -0.000452 1.583535 17 8 0 -2.893586 0.000356 -0.700012 18 1 0 -0.860317 -1.744754 -1.313918 19 1 0 -0.860172 1.745707 -1.312748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421794 0.000000 3 C 2.438833 1.391481 0.000000 4 C 2.792471 2.411294 1.403401 0.000000 5 C 2.411294 2.792471 2.430211 1.395109 0.000000 6 C 1.391481 2.438833 2.821566 2.430211 1.403401 7 C 1.492216 2.454016 3.751937 4.278531 3.818583 8 C 2.454016 1.492216 2.558290 3.818583 4.278531 9 H 3.430171 2.158643 1.088309 2.165748 3.415175 10 H 3.881884 3.396622 2.158866 1.089468 2.156996 11 H 3.396622 3.881884 3.416133 2.156996 1.089468 12 H 2.158643 3.430171 3.909860 3.415175 2.165748 13 H 2.168026 3.313873 4.506070 4.828022 4.140806 14 H 3.313874 2.168026 2.799844 4.140806 4.828024 15 S 2.576825 2.576825 3.914977 4.894392 4.894393 16 O 3.279240 3.279238 4.419224 5.310565 5.310566 17 O 3.709918 3.709918 5.044814 6.092235 6.092235 18 H 3.106706 2.165389 3.034528 4.317499 4.848749 19 H 2.165389 3.106708 4.365425 4.848751 4.317500 6 7 8 9 10 6 C 0.000000 7 C 2.558290 0.000000 8 C 3.751937 2.669505 0.000000 9 H 3.909860 4.611997 2.815661 0.000000 10 H 3.416133 5.367238 4.709111 2.486766 0.000000 11 H 2.158866 4.709111 5.367238 4.312802 2.484174 12 H 1.088309 2.815661 4.611997 4.998142 4.312802 13 H 2.799845 1.107868 3.608479 5.422069 5.896955 14 H 4.506073 3.608480 1.107868 2.705045 4.878435 15 S 3.914978 1.782627 1.782627 4.430235 5.911400 16 O 4.419228 2.639444 2.639443 4.881076 6.261834 17 O 5.044813 2.653162 2.653163 5.456096 7.105201 18 H 4.365422 3.247533 1.108453 3.115394 5.141120 19 H 3.034527 1.108453 3.247534 5.210711 5.924697 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.878435 2.705047 0.000000 14 H 5.896958 5.422071 4.417955 0.000000 15 S 5.911400 4.430236 2.436469 2.436469 0.000000 16 O 6.261837 4.881082 2.785353 2.785352 1.445297 17 O 7.105200 5.456095 3.278262 3.278262 1.445754 18 H 5.924695 5.210707 4.298544 1.748367 2.435138 19 H 5.141119 3.115391 1.748367 4.298545 2.435138 16 17 18 19 16 O 0.000000 17 O 2.490021 0.000000 18 H 3.538422 2.748904 0.000000 19 H 3.538423 2.748903 3.490461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084055 0.6920060 0.6156808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8826834423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000234 0.000000 0.000335 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987317093349E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.02D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109592 0.000004295 0.000519542 2 6 0.000109595 -0.000004659 0.000519525 3 6 0.000170824 0.000028395 -0.000113159 4 6 0.000232360 -0.000010527 -0.000810799 5 6 0.000232351 0.000011047 -0.000810747 6 6 0.000170814 -0.000028336 -0.000113113 7 6 0.000112313 0.000076366 0.000930264 8 6 0.000112309 -0.000077008 0.000930247 9 1 0.000013844 0.000002455 -0.000010316 10 1 0.000013442 0.000003727 -0.000116685 11 1 0.000013443 -0.000003650 -0.000116680 12 1 0.000013843 -0.000002449 -0.000010308 13 1 0.000017911 -0.000045091 0.000114451 14 1 0.000017916 0.000045016 0.000114486 15 16 -0.000404414 -0.000000026 0.000140741 16 8 -0.001779058 0.000000184 -0.000194680 17 8 0.000806287 0.000000344 -0.001208117 18 1 0.000018310 -0.000055427 0.000117660 19 1 0.000018316 0.000055344 0.000117690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001779058 RMS 0.000406735 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009511638 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 14.89380 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721410 0.710873 -0.247785 2 6 0 0.721351 -0.710767 -0.248260 3 6 0 1.919160 -1.410705 -0.139478 4 6 0 3.121442 -0.697698 -0.014904 5 6 0 3.121501 0.697446 -0.014440 6 6 0 1.919279 1.410637 -0.138539 7 6 0 -0.632675 1.335745 -0.296723 8 6 0 -0.632787 -1.335493 -0.297617 9 1 0 1.925418 -2.499002 -0.137581 10 1 0 4.059474 -1.242313 0.087201 11 1 0 4.059578 1.241915 0.088026 12 1 0 1.925628 2.498932 -0.135918 13 1 0 -0.716076 2.204478 0.385899 14 1 0 -0.716261 -2.204677 0.384422 15 16 0 -1.725168 0.000022 0.149744 16 8 0 -1.917463 -0.000450 1.582222 17 8 0 -2.886420 0.000360 -0.711617 18 1 0 -0.858108 -1.754146 -1.299045 19 1 0 -0.857962 1.755089 -1.297869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421640 0.000000 3 C 2.438735 1.391580 0.000000 4 C 2.792572 2.411444 1.403346 0.000000 5 C 2.411444 2.792572 2.430136 1.395144 0.000000 6 C 1.391580 2.438735 2.821343 2.430136 1.403346 7 C 1.492115 2.454373 3.752276 4.278750 3.818500 8 C 2.454373 1.492115 2.557948 3.818500 4.278750 9 H 3.430025 2.158660 1.088316 2.165692 3.415122 10 H 3.881987 3.396784 2.158861 1.089466 2.157033 11 H 3.396784 3.881987 3.416071 2.157033 1.089466 12 H 2.158660 3.430025 3.909644 3.415122 2.165692 13 H 2.167667 3.311647 4.504447 4.828023 4.142271 14 H 3.311648 2.167667 2.801840 4.142272 4.828025 15 S 2.578581 2.578581 3.918536 4.899342 4.899342 16 O 3.289158 3.289156 4.435397 5.331747 5.331749 17 O 3.706266 3.706267 5.041037 6.088276 6.088275 18 H 3.110682 2.165059 3.029153 4.312994 4.847453 19 H 2.165059 3.110684 4.367668 4.847455 4.312994 6 7 8 9 10 6 C 0.000000 7 C 2.557948 0.000000 8 C 3.752276 2.671239 0.000000 9 H 3.909644 4.612424 2.814920 0.000000 10 H 3.416071 5.367499 4.708936 2.486762 0.000000 11 H 2.158861 4.708936 5.367499 4.312771 2.484228 12 H 1.088316 2.814920 4.612424 4.997934 4.312771 13 H 2.801841 1.107983 3.606318 5.419801 5.897072 14 H 4.504448 3.606318 1.107983 2.708798 4.880792 15 S 3.918537 1.782423 1.782423 4.433335 5.916873 16 O 4.435400 2.639419 2.639418 4.895735 6.284989 17 O 5.041036 2.652312 2.652313 5.452533 7.101253 18 H 4.367666 3.256209 1.108556 3.106739 5.134809 19 H 3.029151 1.108556 3.256210 5.214476 5.923176 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.880792 2.708800 0.000000 14 H 5.897075 5.419804 4.409155 0.000000 15 S 5.916874 4.433336 2.435911 2.435911 0.000000 16 O 6.284991 4.895740 2.781408 2.781407 1.445327 17 O 7.101252 5.452532 3.282236 3.282236 1.445839 18 H 5.923174 5.214473 4.304639 1.748473 2.434726 19 H 5.134808 3.106736 1.748473 4.304640 2.434726 16 17 18 19 16 O 0.000000 17 O 2.490095 0.000000 18 H 3.535446 2.745435 0.000000 19 H 3.535447 2.745434 3.509235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098081 0.6909260 0.6146337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8209720475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000228 0.000000 0.000342 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989384618734E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.69D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.22D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104358 0.000004763 0.000495164 2 6 0.000104361 -0.000005109 0.000495150 3 6 0.000158362 0.000027743 -0.000109770 4 6 0.000211412 -0.000010413 -0.000775230 5 6 0.000211406 0.000010912 -0.000775187 6 6 0.000158354 -0.000027685 -0.000109734 7 6 0.000106594 0.000072288 0.000895410 8 6 0.000106590 -0.000072904 0.000895389 9 1 0.000012812 0.000002403 -0.000009983 10 1 0.000011186 0.000003696 -0.000111400 11 1 0.000011186 -0.000003622 -0.000111396 12 1 0.000012811 -0.000002397 -0.000009977 13 1 0.000017263 -0.000045004 0.000109320 14 1 0.000017268 0.000044932 0.000109353 15 16 -0.000377044 -0.000000026 0.000135224 16 8 -0.001696949 0.000000176 -0.000205885 17 8 0.000795102 0.000000328 -0.001146254 18 1 0.000017461 -0.000052633 0.000114890 19 1 0.000017466 0.000052553 0.000114919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696949 RMS 0.000389140 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010040439 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 15.13805 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722555 0.710795 -0.241365 2 6 0 0.722496 -0.710693 -0.241839 3 6 0 1.921128 -1.410596 -0.140926 4 6 0 3.124281 -0.697712 -0.024967 5 6 0 3.124339 0.697467 -0.024503 6 6 0 1.921246 1.410529 -0.139986 7 6 0 -0.631174 1.336592 -0.285036 8 6 0 -0.631286 -1.336348 -0.285931 9 1 0 1.927342 -2.498900 -0.139146 10 1 0 4.063038 -1.242334 0.070182 11 1 0 4.063142 1.241947 0.071008 12 1 0 1.927552 2.498831 -0.137482 13 1 0 -0.713519 2.199937 0.404696 14 1 0 -0.713704 -2.200148 0.403223 15 16 0 -1.726784 0.000022 0.150333 16 8 0 -1.934071 -0.000449 1.580751 17 8 0 -2.879051 0.000363 -0.723144 18 1 0 -0.855941 -1.763572 -1.283994 19 1 0 -0.855794 1.764503 -1.282813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421488 0.000000 3 C 2.438639 1.391677 0.000000 4 C 2.792669 2.411591 1.403292 0.000000 5 C 2.411591 2.792669 2.430062 1.395179 0.000000 6 C 1.391677 2.438639 2.821125 2.430062 1.403292 7 C 1.492016 2.454723 3.752606 4.278956 3.818408 8 C 2.454723 1.492016 2.557607 3.818408 4.278956 9 H 3.429883 2.158676 1.088324 2.165636 3.415070 10 H 3.882086 3.396943 2.158855 1.089464 2.157069 11 H 3.396943 3.882086 3.416010 2.157069 1.089464 12 H 2.158676 3.429883 3.909434 3.415070 2.165636 13 H 2.167314 3.309367 4.502778 4.828010 4.143764 14 H 3.309368 2.167314 2.803895 4.143765 4.828012 15 S 2.580289 2.580288 3.921981 4.904120 4.904120 16 O 3.299036 3.299035 4.451431 5.352703 5.352704 17 O 3.702485 3.702485 5.037013 6.083975 6.083975 18 H 3.114677 2.164741 3.023790 4.308523 4.846200 19 H 2.164741 3.114679 4.369949 4.846202 4.308523 6 7 8 9 10 6 C 0.000000 7 C 2.557607 0.000000 8 C 3.752606 2.672940 0.000000 9 H 3.909434 4.612839 2.814187 0.000000 10 H 3.416010 5.367743 4.708750 2.486759 0.000000 11 H 2.158855 4.708750 5.367743 4.312742 2.484281 12 H 1.088324 2.814187 4.612840 4.997732 4.312742 13 H 2.803896 1.108095 3.604031 5.417470 5.897170 14 H 4.502780 3.604031 1.108095 2.712663 4.883194 15 S 3.921982 1.782225 1.782225 4.436333 5.922154 16 O 4.451434 2.639390 2.639389 4.910277 6.307884 17 O 5.037012 2.651490 2.651490 5.448742 7.096919 18 H 4.369947 3.264882 1.108657 3.098072 5.128531 19 H 3.023789 1.108657 3.264882 5.218278 5.921703 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.883194 2.712665 0.000000 14 H 5.897172 5.417472 4.400084 0.000000 15 S 5.922154 4.436334 2.435371 2.435371 0.000000 16 O 6.307886 4.910281 2.777507 2.777507 1.445359 17 O 7.096918 5.448741 3.286286 3.286286 1.445919 18 H 5.921702 5.218276 4.310610 1.748580 2.434323 19 H 5.128531 3.098070 1.748580 4.310611 2.434323 16 17 18 19 16 O 0.000000 17 O 2.490165 0.000000 18 H 3.532383 2.742078 0.000000 19 H 3.532384 2.742077 3.528075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111444 0.6898843 0.6136238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7613743655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000222 0.000000 0.000348 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991362986197E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099239 0.000005225 0.000471459 2 6 0.000099241 -0.000005553 0.000471448 3 6 0.000146446 0.000027108 -0.000106299 4 6 0.000191605 -0.000010294 -0.000740408 5 6 0.000191600 0.000010772 -0.000740371 6 6 0.000146440 -0.000027051 -0.000106273 7 6 0.000100999 0.000068285 0.000860801 8 6 0.000100995 -0.000068875 0.000860778 9 1 0.000011826 0.000002352 -0.000009645 10 1 0.000009063 0.000003666 -0.000106238 11 1 0.000009063 -0.000003595 -0.000106235 12 1 0.000011826 -0.000002347 -0.000009640 13 1 0.000016616 -0.000044864 0.000104201 14 1 0.000016621 0.000044796 0.000104234 15 16 -0.000351028 -0.000000026 0.000129743 16 8 -0.001616485 0.000000169 -0.000215872 17 8 0.000782621 0.000000312 -0.001085891 18 1 0.000016654 -0.000049838 0.000112090 19 1 0.000016658 0.000049760 0.000112118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616485 RMS 0.000371920 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010609565 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 15.38229 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723687 0.710718 -0.234972 2 6 0 0.723627 -0.710621 -0.235446 3 6 0 1.923026 -1.410489 -0.142391 4 6 0 3.126984 -0.697726 -0.035018 5 6 0 3.127042 0.697488 -0.034553 6 6 0 1.923144 1.410423 -0.141451 7 6 0 -0.629680 1.337421 -0.273290 8 6 0 -0.629792 -1.337185 -0.274185 9 1 0 1.929196 -2.498801 -0.140727 10 1 0 4.066412 -1.242354 0.053205 11 1 0 4.066516 1.241977 0.054032 12 1 0 1.929406 2.498733 -0.139062 13 1 0 -0.710953 2.195258 0.423582 14 1 0 -0.711138 -2.195482 0.422112 15 16 0 -1.728341 0.000022 0.150923 16 8 0 -1.950622 -0.000447 1.579121 17 8 0 -2.871480 0.000366 -0.734593 18 1 0 -0.853815 -1.773026 -1.268768 19 1 0 -0.853667 1.773947 -1.267580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421340 0.000000 3 C 2.438546 1.391773 0.000000 4 C 2.792765 2.411734 1.403237 0.000000 5 C 2.411734 2.792765 2.429990 1.395214 0.000000 6 C 1.391773 2.438546 2.820913 2.429990 1.403237 7 C 1.491920 2.455066 3.752926 4.279150 3.818308 8 C 2.455066 1.491920 2.557269 3.818308 4.279150 9 H 3.429745 2.158693 1.088330 2.165581 3.415021 10 H 3.882183 3.397097 2.158849 1.089462 2.157105 11 H 3.397097 3.882183 3.415950 2.157105 1.089462 12 H 2.158693 3.429745 3.909229 3.415021 2.165581 13 H 2.166967 3.307034 4.501065 4.827984 4.145288 14 H 3.307035 2.166967 2.806011 4.145289 4.827985 15 S 2.581946 2.581945 3.925310 4.908727 4.908728 16 O 3.308870 3.308869 4.467323 5.373428 5.373429 17 O 3.698573 3.698573 5.032743 6.079334 6.079334 18 H 3.118690 2.164435 3.018444 4.304087 4.844992 19 H 2.164435 3.118691 4.372266 4.844993 4.304087 6 7 8 9 10 6 C 0.000000 7 C 2.557269 0.000000 8 C 3.752926 2.674607 0.000000 9 H 3.909229 4.613244 2.813465 0.000000 10 H 3.415950 5.367971 4.708557 2.486757 0.000000 11 H 2.158849 4.708557 5.367971 4.312713 2.484331 12 H 1.088330 2.813465 4.613244 4.997534 4.312713 13 H 2.806011 1.108206 3.601614 5.415074 5.897251 14 H 4.501066 3.601614 1.108206 2.716644 4.885645 15 S 3.925310 1.782035 1.782035 4.439229 5.927243 16 O 4.467325 2.639358 2.639357 4.924697 6.330517 17 O 5.032742 2.650694 2.650695 5.444722 7.092201 18 H 4.372264 3.273544 1.108755 3.089397 5.122290 19 H 3.018443 1.108755 3.273545 5.222116 5.920280 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.885645 2.716645 0.000000 14 H 5.897252 5.415076 4.390741 0.000000 15 S 5.927243 4.439230 2.434848 2.434848 0.000000 16 O 6.330519 4.924700 2.773657 2.773657 1.445393 17 O 7.092201 5.444721 3.290409 3.290410 1.445996 18 H 5.920279 5.222114 4.316449 1.748686 2.433930 19 H 5.122290 3.089395 1.748686 4.316450 2.433930 16 17 18 19 16 O 0.000000 17 O 2.490231 0.000000 18 H 3.529234 2.738838 0.000000 19 H 3.529234 2.738837 3.546972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124159 0.6888806 0.6126508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7038905679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000215 0.000000 0.000354 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993253964560E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094237 0.000005678 0.000448414 2 6 0.000094239 -0.000005990 0.000448403 3 6 0.000135073 0.000026493 -0.000102756 4 6 0.000172902 -0.000010174 -0.000706322 5 6 0.000172899 0.000010631 -0.000706290 6 6 0.000135068 -0.000026436 -0.000102738 7 6 0.000095525 0.000064360 0.000826453 8 6 0.000095521 -0.000064926 0.000826428 9 1 0.000010888 0.000002303 -0.000009302 10 1 0.000007070 0.000003637 -0.000101198 11 1 0.000007070 -0.000003569 -0.000101196 12 1 0.000010887 -0.000002298 -0.000009298 13 1 0.000015968 -0.000044672 0.000099100 14 1 0.000015973 0.000044606 0.000099132 15 16 -0.000326334 -0.000000026 0.000124303 16 8 -0.001537667 0.000000163 -0.000224667 17 8 0.000768906 0.000000296 -0.001027015 18 1 0.000015885 -0.000047044 0.000109261 19 1 0.000015889 0.000046968 0.000109288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537667 RMS 0.000355067 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011223658 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 15.62653 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724803 0.710644 -0.228606 2 6 0 0.724743 -0.710551 -0.229080 3 6 0 1.924854 -1.410386 -0.143873 4 6 0 3.129551 -0.697740 -0.045055 5 6 0 3.129610 0.697508 -0.044590 6 6 0 1.924972 1.410321 -0.142932 7 6 0 -0.628194 1.338232 -0.261486 8 6 0 -0.628306 -1.338004 -0.262381 9 1 0 1.930979 -2.498705 -0.142323 10 1 0 4.069597 -1.242372 0.036270 11 1 0 4.069701 1.242007 0.037098 12 1 0 1.931189 2.498638 -0.140657 13 1 0 -0.708379 2.190442 0.442552 14 1 0 -0.708563 -2.190679 0.441086 15 16 0 -1.729839 0.000022 0.151511 16 8 0 -1.967115 -0.000446 1.577333 17 8 0 -2.863707 0.000370 -0.745960 18 1 0 -0.851730 -1.782503 -1.253365 19 1 0 -0.851581 1.783413 -1.252172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421195 0.000000 3 C 2.438456 1.391867 0.000000 4 C 2.792857 2.411873 1.403183 0.000000 5 C 2.411873 2.792857 2.429920 1.395248 0.000000 6 C 1.391867 2.438456 2.820706 2.429920 1.403183 7 C 1.491827 2.455402 3.753237 4.279331 3.818201 8 C 2.455402 1.491827 2.556933 3.818201 4.279331 9 H 3.429609 2.158709 1.088337 2.165527 3.414973 10 H 3.882277 3.397247 2.158842 1.089460 2.157140 11 H 3.397247 3.882277 3.415890 2.157140 1.089460 12 H 2.158709 3.429609 3.909030 3.414973 2.165527 13 H 2.166626 3.304647 4.499308 4.827947 4.146845 14 H 3.304648 2.166626 2.808188 4.146845 4.827948 15 S 2.583552 2.583551 3.928522 4.913164 4.913165 16 O 3.318656 3.318656 4.483068 5.393919 5.393920 17 O 3.694529 3.694530 5.028226 6.074353 6.074353 18 H 3.122718 2.164141 3.013115 4.299689 4.843827 19 H 2.164142 3.122719 4.374617 4.843828 4.299689 6 7 8 9 10 6 C 0.000000 7 C 2.556933 0.000000 8 C 3.753237 2.676236 0.000000 9 H 3.909030 4.613637 2.812753 0.000000 10 H 3.415890 5.368185 4.708357 2.486755 0.000000 11 H 2.158842 4.708357 5.368185 4.312685 2.484380 12 H 1.088337 2.812753 4.613637 4.997342 4.312685 13 H 2.808189 1.108315 3.599066 5.412614 5.897316 14 H 4.499310 3.599066 1.108315 2.720741 4.888146 15 S 3.928522 1.781852 1.781852 4.442022 5.932140 16 O 4.483070 2.639322 2.639321 4.938993 6.352884 17 O 5.028226 2.649927 2.649927 5.440475 7.087101 18 H 4.374615 3.282191 1.108850 3.080719 5.116088 19 H 3.013115 1.108850 3.282192 5.225987 5.918906 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.888146 2.720742 0.000000 14 H 5.897317 5.412615 4.381122 0.000000 15 S 5.932140 4.442023 2.434343 2.434343 0.000000 16 O 6.352886 4.938995 2.769861 2.769861 1.445429 17 O 7.087100 5.440474 3.294604 3.294604 1.446068 18 H 5.918905 5.225985 4.322150 1.748791 2.433547 19 H 5.116088 3.080717 1.748791 4.322150 2.433547 16 17 18 19 16 O 0.000000 17 O 2.490295 0.000000 18 H 3.525998 2.735717 0.000000 19 H 3.525998 2.735717 3.565916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136243 0.6879150 0.6117146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6485208407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000209 0.000000 0.000360 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995059289293E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.14D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089369 0.000006140 0.000426009 2 6 0.000089370 -0.000006436 0.000425997 3 6 0.000124216 0.000025897 -0.000099143 4 6 0.000155278 -0.000010041 -0.000672952 5 6 0.000155278 0.000010476 -0.000672935 6 6 0.000124212 -0.000025842 -0.000099141 7 6 0.000090170 0.000060512 0.000792379 8 6 0.000090166 -0.000061053 0.000792351 9 1 0.000009994 0.000002256 -0.000008954 10 1 0.000005201 0.000003608 -0.000096277 11 1 0.000005202 -0.000003543 -0.000096279 12 1 0.000009994 -0.000002251 -0.000008954 13 1 0.000015323 -0.000044425 0.000094020 14 1 0.000015326 0.000044361 0.000094049 15 16 -0.000302943 -0.000000023 0.000118881 16 8 -0.001460496 0.000000151 -0.000232290 17 8 0.000754026 0.000000284 -0.000969595 18 1 0.000015155 -0.000044254 0.000106403 19 1 0.000015158 0.000044184 0.000106431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460496 RMS 0.000338574 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011888071 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 15.87078 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725904 0.710571 -0.222265 2 6 0 0.725844 -0.710483 -0.222739 3 6 0 1.926612 -1.410285 -0.145370 4 6 0 3.131984 -0.697754 -0.055078 5 6 0 3.132042 0.697529 -0.054613 6 6 0 1.926730 1.410221 -0.144430 7 6 0 -0.626715 1.339023 -0.249625 8 6 0 -0.626827 -1.338803 -0.250520 9 1 0 1.932691 -2.498611 -0.143933 10 1 0 4.072594 -1.242390 0.019377 11 1 0 4.072698 1.242036 0.020204 12 1 0 1.932901 2.498545 -0.142267 13 1 0 -0.705799 2.185488 0.461599 14 1 0 -0.705982 -2.185737 0.460137 15 16 0 -1.731278 0.000022 0.152100 16 8 0 -1.983545 -0.000444 1.575384 17 8 0 -2.855734 0.000373 -0.757244 18 1 0 -0.849685 -1.791999 -1.237789 19 1 0 -0.849535 1.792898 -1.236590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421054 0.000000 3 C 2.438369 1.391960 0.000000 4 C 2.792947 2.412007 1.403130 0.000000 5 C 2.412007 2.792947 2.429852 1.395283 0.000000 6 C 1.391960 2.438369 2.820506 2.429852 1.403130 7 C 1.491736 2.455730 3.753537 4.279500 3.818088 8 C 2.455730 1.491736 2.556602 3.818088 4.279500 9 H 3.429478 2.158725 1.088344 2.165475 3.414927 10 H 3.882368 3.397393 2.158835 1.089459 2.157174 11 H 3.397393 3.882368 3.415832 2.157174 1.089459 12 H 2.158725 3.429478 3.908837 3.414927 2.165475 13 H 2.166292 3.302206 4.497508 4.827899 4.148436 14 H 3.302207 2.166292 2.810430 4.148436 4.827900 15 S 2.585105 2.585105 3.931617 4.917431 4.917431 16 O 3.328392 3.328391 4.498663 5.414174 5.414174 17 O 3.690354 3.690354 5.023463 6.069035 6.069035 18 H 3.126759 2.163861 3.007808 4.295330 4.842706 19 H 2.163861 3.126760 4.377001 4.842707 4.295330 6 7 8 9 10 6 C 0.000000 7 C 2.556602 0.000000 8 C 3.753537 2.677826 0.000000 9 H 3.908837 4.614018 2.812054 0.000000 10 H 3.415832 5.368385 4.708152 2.486754 0.000000 11 H 2.158835 4.708152 5.368385 4.312657 2.484427 12 H 1.088344 2.812054 4.614018 4.997156 4.312657 13 H 2.810430 1.108421 3.596384 5.410090 5.897368 14 H 4.497509 3.596384 1.108421 2.724957 4.890702 15 S 3.931617 1.781675 1.781675 4.444713 5.936845 16 O 4.498664 2.639283 2.639283 4.953160 6.374983 17 O 5.023463 2.649187 2.649187 5.436000 7.081620 18 H 4.376999 3.290818 1.108942 3.072041 5.109928 19 H 3.007807 1.108942 3.290818 5.229888 5.917582 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.890702 2.724958 0.000000 14 H 5.897369 5.410092 4.371225 0.000000 15 S 5.936846 4.444713 2.433857 2.433857 0.000000 16 O 6.374984 4.953162 2.766125 2.766125 1.445467 17 O 7.081619 5.435999 3.298868 3.298868 1.446136 18 H 5.917581 5.229887 4.327704 1.748895 2.433174 19 H 5.109928 3.072040 1.748895 4.327705 2.433174 16 17 18 19 16 O 0.000000 17 O 2.490355 0.000000 18 H 3.522676 2.732720 0.000000 19 H 3.522677 2.732719 3.584897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5147713 0.6869872 0.6108151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5952663553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000203 0.000000 0.000366 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996780659650E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084590 0.000006526 0.000404204 2 6 0.000084589 -0.000006804 0.000404199 3 6 0.000113942 0.000025322 -0.000095471 4 6 0.000138658 -0.000009968 -0.000640315 5 6 0.000138656 0.000010383 -0.000640290 6 6 0.000113939 -0.000025269 -0.000095465 7 6 0.000084951 0.000056789 0.000758583 8 6 0.000084946 -0.000057304 0.000758553 9 1 0.000009147 0.000002209 -0.000008604 10 1 0.000003455 0.000003580 -0.000091475 11 1 0.000003454 -0.000003519 -0.000091473 12 1 0.000009147 -0.000002204 -0.000008601 13 1 0.000014677 -0.000044121 0.000088965 14 1 0.000014682 0.000044062 0.000088999 15 16 -0.000280802 -0.000000027 0.000113495 16 8 -0.001384972 0.000000154 -0.000238686 17 8 0.000737973 0.000000265 -0.000913675 18 1 0.000014482 -0.000041472 0.000103516 19 1 0.000014487 0.000041396 0.000103541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384972 RMS 0.000322432 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012602354 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 16.11502 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726988 0.710500 -0.215949 2 6 0 0.726929 -0.710416 -0.216424 3 6 0 1.928298 -1.410188 -0.146883 4 6 0 3.134281 -0.697768 -0.065088 5 6 0 3.134339 0.697549 -0.064622 6 6 0 1.928416 1.410125 -0.145942 7 6 0 -0.625244 1.339793 -0.237709 8 6 0 -0.625356 -1.339581 -0.238605 9 1 0 1.934332 -2.498520 -0.145557 10 1 0 4.075404 -1.242407 0.002524 11 1 0 4.075508 1.242064 0.003352 12 1 0 1.934541 2.498455 -0.143890 13 1 0 -0.703213 2.180393 0.480719 14 1 0 -0.703396 -2.180656 0.479260 15 16 0 -1.732658 0.000021 0.152687 16 8 0 -1.999910 -0.000443 1.573274 17 8 0 -2.847563 0.000376 -0.768442 18 1 0 -0.847678 -1.801508 -1.222041 19 1 0 -0.847528 1.802396 -1.220835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420916 0.000000 3 C 2.438285 1.392051 0.000000 4 C 2.793033 2.412137 1.403078 0.000000 5 C 2.412137 2.793033 2.429786 1.395317 0.000000 6 C 1.392051 2.438285 2.820313 2.429786 1.403078 7 C 1.491648 2.456050 3.753828 4.279659 3.817971 8 C 2.456050 1.491648 2.556276 3.817971 4.279659 9 H 3.429350 2.158741 1.088350 2.165424 3.414884 10 H 3.882456 3.397535 2.158828 1.089457 2.157207 11 H 3.397535 3.882456 3.415776 2.157207 1.089457 12 H 2.158741 3.429350 3.908650 3.414884 2.165424 13 H 2.165966 3.299711 4.495665 4.827843 4.150064 14 H 3.299711 2.165966 2.812737 4.150064 4.827844 15 S 2.586606 2.586606 3.934594 4.921527 4.921527 16 O 3.338073 3.338073 4.514104 5.434188 5.434189 17 O 3.686047 3.686047 5.018454 6.063379 6.063379 18 H 3.130811 2.163593 3.002522 4.291011 4.841628 19 H 2.163593 3.130812 4.379416 4.841629 4.291012 6 7 8 9 10 6 C 0.000000 7 C 2.556276 0.000000 8 C 3.753828 2.679375 0.000000 9 H 3.908650 4.614387 2.811369 0.000000 10 H 3.415776 5.368572 4.707944 2.486753 0.000000 11 H 2.158828 4.707944 5.368572 4.312631 2.484471 12 H 1.088350 2.811369 4.614387 4.996976 4.312631 13 H 2.812737 1.108524 3.593565 5.407503 5.897407 14 H 4.495666 3.593565 1.108524 2.729293 4.893313 15 S 3.934595 1.781506 1.781506 4.447299 5.941360 16 O 4.514105 2.639242 2.639242 4.967195 6.396809 17 O 5.018454 2.648474 2.648475 5.431297 7.075760 18 H 4.379415 3.299418 1.109030 3.063368 5.103812 19 H 3.002522 1.109030 3.299418 5.233818 5.916308 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.893313 2.729293 0.000000 14 H 5.897408 5.407504 4.361049 0.000000 15 S 5.941361 4.447300 2.433389 2.433389 0.000000 16 O 6.396810 4.967197 2.762453 2.762453 1.445507 17 O 7.075760 5.431297 3.303198 3.303198 1.446199 18 H 5.916307 5.233817 4.333105 1.748998 2.432812 19 H 5.103811 3.063367 1.748998 4.333105 2.432812 16 17 18 19 16 O 0.000000 17 O 2.490412 0.000000 18 H 3.519270 2.729850 0.000000 19 H 3.519270 2.729849 3.603905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158585 0.6860972 0.6099521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5441262980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000197 0.000000 0.000372 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998419735560E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079993 0.000006999 0.000383031 2 6 0.000079994 -0.000007266 0.000383018 3 6 0.000104088 0.000024767 -0.000091753 4 6 0.000123097 -0.000009804 -0.000608350 5 6 0.000123097 0.000010200 -0.000608341 6 6 0.000104086 -0.000024715 -0.000091757 7 6 0.000079842 0.000053124 0.000725068 8 6 0.000079839 -0.000053619 0.000725044 9 1 0.000008344 0.000002166 -0.000008251 10 1 0.000001822 0.000003553 -0.000086785 11 1 0.000001822 -0.000003494 -0.000086788 12 1 0.000008344 -0.000002161 -0.000008252 13 1 0.000014036 -0.000043763 0.000083940 14 1 0.000014038 0.000043705 0.000083966 15 16 -0.000259825 -0.000000022 0.000108155 16 8 -0.001311087 0.000000143 -0.000243976 17 8 0.000720819 0.000000252 -0.000859197 18 1 0.000013825 -0.000038702 0.000100602 19 1 0.000013827 0.000038638 0.000100627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311087 RMS 0.000306633 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013380779 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 16.35926 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728056 0.710431 -0.209658 2 6 0 0.727997 -0.710352 -0.210132 3 6 0 1.929913 -1.410094 -0.148409 4 6 0 3.136443 -0.697782 -0.075083 5 6 0 3.136502 0.697569 -0.074618 6 6 0 1.930031 1.410031 -0.147469 7 6 0 -0.623781 1.340541 -0.225741 8 6 0 -0.623893 -1.340338 -0.226638 9 1 0 1.935900 -2.498433 -0.147192 10 1 0 4.078029 -1.242423 -0.014288 11 1 0 4.078133 1.242091 -0.013460 12 1 0 1.936109 2.498369 -0.145526 13 1 0 -0.700622 2.175158 0.499904 14 1 0 -0.700805 -2.175434 0.498448 15 16 0 -1.733979 0.000021 0.153274 16 8 0 -2.016206 -0.000441 1.571004 17 8 0 -2.839194 0.000380 -0.779552 18 1 0 -0.845710 -1.811026 -1.206122 19 1 0 -0.845558 1.811903 -1.204910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420783 0.000000 3 C 2.438204 1.392139 0.000000 4 C 2.793117 2.412263 1.403026 0.000000 5 C 2.412263 2.793117 2.429722 1.395351 0.000000 6 C 1.392139 2.438204 2.820126 2.429722 1.403026 7 C 1.491563 2.456361 3.754108 4.279807 3.817850 8 C 2.456361 1.491563 2.555956 3.817850 4.279807 9 H 3.429227 2.158756 1.088356 2.165375 3.414841 10 H 3.882541 3.397671 2.158820 1.089455 2.157240 11 H 3.397671 3.882541 3.415721 2.157240 1.089455 12 H 2.158756 3.429227 3.908469 3.414841 2.165375 13 H 2.165647 3.297161 4.493780 4.827781 4.151730 14 H 3.297161 2.165647 2.815110 4.151731 4.827781 15 S 2.588053 2.588053 3.937453 4.925453 4.925453 16 O 3.347696 3.347696 4.529388 5.453960 5.453961 17 O 3.681606 3.681606 5.013198 6.057388 6.057388 18 H 3.134872 2.163337 2.997262 4.286736 4.840595 19 H 2.163337 3.134873 4.381860 4.840595 4.286736 6 7 8 9 10 6 C 0.000000 7 C 2.555956 0.000000 8 C 3.754108 2.680879 0.000000 9 H 3.908469 4.614744 2.810701 0.000000 10 H 3.415721 5.368746 4.707733 2.486753 0.000000 11 H 2.158820 4.707733 5.368746 4.312605 2.484514 12 H 1.088356 2.810701 4.614744 4.996802 4.312605 13 H 2.815110 1.108626 3.590607 5.404853 5.897437 14 H 4.493781 3.590608 1.108625 2.733751 4.895984 15 S 3.937454 1.781344 1.781344 4.449782 5.945685 16 O 4.529389 2.639199 2.639199 4.981095 6.418362 17 O 5.013198 2.647790 2.647791 5.426368 7.069523 18 H 4.381859 3.307986 1.109116 3.054703 5.097742 19 H 2.997262 1.109116 3.307986 5.237774 5.915082 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.895984 2.733751 0.000000 14 H 5.897438 5.404854 4.350592 0.000000 15 S 5.945686 4.449783 2.432940 2.432940 0.000000 16 O 6.418363 4.981096 2.758849 2.758849 1.445548 17 O 7.069523 5.426367 3.307591 3.307591 1.446259 18 H 5.915081 5.237772 4.338345 1.749100 2.432461 19 H 5.097742 3.054702 1.749100 4.338345 2.432461 16 17 18 19 16 O 0.000000 17 O 2.490466 0.000000 18 H 3.515779 2.727110 0.000000 19 H 3.515779 2.727110 3.622929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5168874 0.6852448 0.6091255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4950999530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000190 0.000000 0.000378 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.999978134706E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075490 0.000007363 0.000362417 2 6 0.000075490 -0.000007611 0.000362415 3 6 0.000094841 0.000024234 -0.000087971 4 6 0.000108459 -0.000009733 -0.000577089 5 6 0.000108458 0.000010109 -0.000577066 6 6 0.000094839 -0.000024183 -0.000087973 7 6 0.000074870 0.000049602 0.000691845 8 6 0.000074866 -0.000050070 0.000691814 9 1 0.000007583 0.000002124 -0.000007898 10 1 0.000000304 0.000003525 -0.000082216 11 1 0.000000303 -0.000003470 -0.000082215 12 1 0.000007583 -0.000002119 -0.000007895 13 1 0.000013394 -0.000043346 0.000078943 14 1 0.000013400 0.000043295 0.000078977 15 16 -0.000240067 -0.000000026 0.000102900 16 8 -0.001238815 0.000000145 -0.000248156 17 8 0.000702612 0.000000235 -0.000806168 18 1 0.000013193 -0.000035949 0.000097657 19 1 0.000013197 0.000035877 0.000097678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238815 RMS 0.000291170 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 = 0.000000011 at pt 41 Maximum DWI gradient std dev = 0.014220729 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 16.60351 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729107 0.710364 -0.203390 2 6 0 0.729047 -0.710289 -0.203865 3 6 0 1.931455 -1.410003 -0.149950 4 6 0 3.138472 -0.697795 -0.085064 5 6 0 3.138530 0.697589 -0.084599 6 6 0 1.931573 1.409942 -0.149009 7 6 0 -0.622327 1.341266 -0.213722 8 6 0 -0.622439 -1.341071 -0.214619 9 1 0 1.937396 -2.498349 -0.148840 10 1 0 4.080468 -1.242438 -0.031061 11 1 0 4.080572 1.242117 -0.030232 12 1 0 1.937606 2.498285 -0.147173 13 1 0 -0.698029 2.169782 0.519148 14 1 0 -0.698211 -2.170071 0.517697 15 16 0 -1.735240 0.000021 0.153859 16 8 0 -2.032431 -0.000440 1.568571 17 8 0 -2.830628 0.000383 -0.790572 18 1 0 -0.843778 -1.820546 -1.190033 19 1 0 -0.843626 1.821413 -1.188815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420654 0.000000 3 C 2.438126 1.392226 0.000000 4 C 2.793198 2.412384 1.402975 0.000000 5 C 2.412384 2.793198 2.429660 1.395384 0.000000 6 C 1.392226 2.438126 2.819945 2.429660 1.402975 7 C 1.491481 2.456662 3.754378 4.279945 3.817727 8 C 2.456662 1.491481 2.555643 3.817727 4.279945 9 H 3.429107 2.158771 1.088362 2.165327 3.414801 10 H 3.882623 3.397803 2.158812 1.089454 2.157271 11 H 3.397803 3.882623 3.415667 2.157271 1.089454 12 H 2.158771 3.429107 3.908295 3.414801 2.165327 13 H 2.165335 3.294557 4.491853 4.827712 4.153438 14 H 3.294557 2.165336 2.817552 4.153438 4.827713 15 S 2.589444 2.589444 3.940194 4.929209 4.929209 16 O 3.357258 3.357258 4.544511 5.473486 5.473487 17 O 3.677033 3.677033 5.007697 6.051062 6.051062 18 H 3.138939 2.163095 2.992029 4.282504 4.839604 19 H 2.163095 3.138940 4.384332 4.839605 4.282504 6 7 8 9 10 6 C 0.000000 7 C 2.555643 0.000000 8 C 3.754378 2.682338 0.000000 9 H 3.908295 4.615088 2.810049 0.000000 10 H 3.415667 5.368908 4.707522 2.486753 0.000000 11 H 2.158812 4.707522 5.368908 4.312581 2.484555 12 H 1.088362 2.810049 4.615088 4.996634 4.312581 13 H 2.817552 1.108724 3.587509 5.402140 5.897458 14 H 4.491854 3.587509 1.108724 2.738332 4.898715 15 S 3.940194 1.781188 1.781188 4.452161 5.949821 16 O 4.544512 2.639155 2.639155 4.994856 6.439637 17 O 5.007697 2.647134 2.647134 5.421212 7.062912 18 H 4.384331 3.316517 1.109198 3.046052 5.091722 19 H 2.992029 1.109198 3.316517 5.241753 5.913906 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.898715 2.738333 0.000000 14 H 5.897459 5.402141 4.339853 0.000000 15 S 5.949821 4.452161 2.432511 2.432511 0.000000 16 O 6.439638 4.994857 2.755319 2.755319 1.445591 17 O 7.062911 5.421212 3.312045 3.312045 1.446314 18 H 5.913905 5.241752 4.343417 1.749200 2.432122 19 H 5.091722 3.046051 1.749200 4.343417 2.432122 16 17 18 19 16 O 0.000000 17 O 2.490517 0.000000 18 H 3.512205 2.724505 0.000000 19 H 3.512205 2.724504 3.641959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178597 0.6844300 0.6083353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4481876099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000184 0.000000 0.000383 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100145743019 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071146 0.000007781 0.000342391 2 6 0.000071147 -0.000008019 0.000342382 3 6 0.000086026 0.000023721 -0.000084169 4 6 0.000094801 -0.000009601 -0.000546481 5 6 0.000094800 0.000009959 -0.000546466 6 6 0.000086025 -0.000023673 -0.000084169 7 6 0.000070011 0.000046164 0.000658907 8 6 0.000070007 -0.000046613 0.000658886 9 1 0.000006866 0.000002083 -0.000007541 10 1 -0.000001111 0.000003500 -0.000077745 11 1 -0.000001111 -0.000003448 -0.000077746 12 1 0.000006865 -0.000002079 -0.000007540 13 1 0.000012757 -0.000042872 0.000073986 14 1 0.000012761 0.000042824 0.000074014 15 16 -0.000221382 -0.000000023 0.000097699 16 8 -0.001168159 0.000000143 -0.000251224 17 8 0.000683352 0.000000217 -0.000754574 18 1 0.000012597 -0.000033210 0.000094685 19 1 0.000012600 0.000033147 0.000094704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168159 RMS 0.000276030 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015134255 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 16.84775 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730139 0.710300 -0.197145 2 6 0 0.730080 -0.710229 -0.197619 3 6 0 1.932925 -1.409916 -0.151503 4 6 0 3.140366 -0.697808 -0.095031 5 6 0 3.140424 0.697609 -0.094565 6 6 0 1.933043 1.409855 -0.150561 7 6 0 -0.620881 1.341967 -0.201654 8 6 0 -0.620994 -1.341780 -0.202552 9 1 0 1.938820 -2.498267 -0.150499 10 1 0 4.082724 -1.242452 -0.047794 11 1 0 4.082828 1.242142 -0.046965 12 1 0 1.939029 2.498205 -0.148831 13 1 0 -0.695434 2.164265 0.538446 14 1 0 -0.695615 -2.164567 0.536999 15 16 0 -1.736443 0.000021 0.154442 16 8 0 -2.048583 -0.000438 1.565977 17 8 0 -2.821868 0.000386 -0.801500 18 1 0 -0.841883 -1.830065 -1.173778 19 1 0 -0.841730 1.830920 -1.172554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420529 0.000000 3 C 2.438051 1.392309 0.000000 4 C 2.793275 2.412500 1.402926 0.000000 5 C 2.412500 2.793275 2.429600 1.395417 0.000000 6 C 1.392309 2.438051 2.819772 2.429600 1.402926 7 C 1.491402 2.456954 3.754638 4.280074 3.817602 8 C 2.456954 1.491402 2.555337 3.817602 4.280074 9 H 3.428992 2.158785 1.088368 2.165281 3.414763 10 H 3.882701 3.397930 2.158804 1.089453 2.157302 11 H 3.397930 3.882701 3.415615 2.157302 1.089453 12 H 2.158785 3.428992 3.908127 3.414763 2.165281 13 H 2.165033 3.291899 4.489885 4.827640 4.155188 14 H 3.291899 2.165033 2.820062 4.155188 4.827641 15 S 2.590780 2.590779 3.942815 4.932795 4.932795 16 O 3.366755 3.366755 4.559470 5.492764 5.492764 17 O 3.672326 3.672326 5.001950 6.044402 6.044402 18 H 3.143011 2.162865 2.986826 4.278318 4.838658 19 H 2.162865 3.143012 4.386830 4.838658 4.278318 6 7 8 9 10 6 C 0.000000 7 C 2.555337 0.000000 8 C 3.754638 2.683748 0.000000 9 H 3.908127 4.615419 2.809416 0.000000 10 H 3.415615 5.369059 4.707311 2.486754 0.000000 11 H 2.158804 4.707311 5.369059 4.312557 2.484594 12 H 1.088368 2.809416 4.615419 4.996473 4.312557 13 H 2.820063 1.108819 3.584267 5.399365 5.897473 14 H 4.489886 3.584267 1.108819 2.743038 4.901510 15 S 3.942815 1.781040 1.781040 4.454435 5.953767 16 O 4.559470 2.639110 2.639110 5.008475 6.460632 17 O 5.001949 2.646506 2.646506 5.415830 7.055927 18 H 4.386829 3.325004 1.109277 3.037418 5.085753 19 H 2.986826 1.109277 3.325005 5.245753 5.912778 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.901510 2.743038 0.000000 14 H 5.897473 5.399366 4.328832 0.000000 15 S 5.953767 4.454436 2.432100 2.432100 0.000000 16 O 6.460633 5.008476 2.751867 2.751867 1.445635 17 O 7.055926 5.415830 3.316557 3.316557 1.446365 18 H 5.912778 5.245752 4.348314 1.749297 2.431794 19 H 5.085753 3.037417 1.749297 4.348314 2.431794 16 17 18 19 16 O 0.000000 17 O 2.490565 0.000000 18 H 3.508548 2.722036 0.000000 19 H 3.508548 2.722036 3.660986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5187768 0.6836525 0.6075813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4033886976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000178 0.000000 0.000389 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100285914722 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066935 0.000008168 0.000322902 2 6 0.000066935 -0.000008391 0.000322893 3 6 0.000077717 0.000023230 -0.000080327 4 6 0.000082048 -0.000009489 -0.000516529 5 6 0.000082048 0.000009827 -0.000516515 6 6 0.000077715 -0.000023183 -0.000080333 7 6 0.000065279 0.000042856 0.000626268 8 6 0.000065276 -0.000043282 0.000626245 9 1 0.000006189 0.000002044 -0.000007181 10 1 -0.000002422 0.000003476 -0.000073376 11 1 -0.000002422 -0.000003426 -0.000073378 12 1 0.000006189 -0.000002040 -0.000007182 13 1 0.000012123 -0.000042342 0.000069065 14 1 0.000012127 0.000042295 0.000069094 15 16 -0.000203800 -0.000000023 0.000092574 16 8 -0.001099090 0.000000138 -0.000253208 17 8 0.000663093 0.000000203 -0.000704396 18 1 0.000012029 -0.000030494 0.000091683 19 1 0.000012032 0.000030432 0.000091702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099090 RMS 0.000261205 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016129569 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 17.09199 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731153 0.710238 -0.190921 2 6 0 0.731094 -0.710171 -0.191396 3 6 0 1.934321 -1.409833 -0.153067 4 6 0 3.142126 -0.697821 -0.104984 5 6 0 3.142184 0.697628 -0.104518 6 6 0 1.934439 1.409773 -0.152126 7 6 0 -0.619445 1.342643 -0.189540 8 6 0 -0.619558 -1.342464 -0.190437 9 1 0 1.940171 -2.498189 -0.152167 10 1 0 4.084796 -1.242465 -0.064489 11 1 0 4.084900 1.242166 -0.063660 12 1 0 1.940380 2.498128 -0.150499 13 1 0 -0.692838 2.158606 0.557791 14 1 0 -0.693019 -2.158921 0.556348 15 16 0 -1.737587 0.000021 0.155024 16 8 0 -2.064656 -0.000436 1.563220 17 8 0 -2.812913 0.000389 -0.812334 18 1 0 -0.840024 -1.839576 -1.157357 19 1 0 -0.839870 1.840420 -1.156127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420409 0.000000 3 C 2.437979 1.392391 0.000000 4 C 2.793350 2.412612 1.402878 0.000000 5 C 2.412612 2.793350 2.429543 1.395448 0.000000 6 C 1.392391 2.437979 2.819605 2.429543 1.402878 7 C 1.491326 2.457235 3.754887 4.280194 3.817477 8 C 2.457235 1.491326 2.555040 3.817477 4.280194 9 H 3.428882 2.158800 1.088373 2.165237 3.414726 10 H 3.882776 3.398052 2.158796 1.089451 2.157331 11 H 3.398052 3.882776 3.415564 2.157331 1.089451 12 H 2.158800 3.428882 3.907966 3.414726 2.165237 13 H 2.164738 3.289186 4.487877 4.827566 4.156983 14 H 3.289186 2.164738 2.822644 4.156983 4.827566 15 S 2.592058 2.592058 3.945316 4.936212 4.936212 16 O 3.376184 3.376184 4.574261 5.511790 5.511790 17 O 3.667485 3.667485 4.995957 6.037411 6.037411 18 H 3.147086 2.162649 2.981655 4.274180 4.837753 19 H 2.162649 3.147086 4.389352 4.837754 4.274180 6 7 8 9 10 6 C 0.000000 7 C 2.555040 0.000000 8 C 3.754887 2.685107 0.000000 9 H 3.907966 4.615736 2.808803 0.000000 10 H 3.415564 5.369200 4.707101 2.486754 0.000000 11 H 2.158796 4.707101 5.369200 4.312535 2.484632 12 H 1.088373 2.808803 4.615736 4.996318 4.312535 13 H 2.822644 1.108912 3.580881 5.396529 5.897483 14 H 4.487877 3.580881 1.108912 2.747869 4.904370 15 S 3.945316 1.780899 1.780899 4.456605 5.957525 16 O 4.574261 2.639065 2.639065 5.021948 6.481345 17 O 4.995957 2.645906 2.645906 5.410224 7.048571 18 H 4.389351 3.333444 1.109352 3.028805 5.079838 19 H 2.981655 1.109352 3.333444 5.249771 5.911700 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.904370 2.747869 0.000000 14 H 5.897483 5.396529 4.317527 0.000000 15 S 5.957525 4.456605 2.431710 2.431710 0.000000 16 O 6.481345 5.021949 2.748497 2.748497 1.445680 17 O 7.048570 5.410223 3.321123 3.321123 1.446412 18 H 5.911699 5.249770 4.353029 1.749393 2.431478 19 H 5.079838 3.028805 1.749393 4.353029 2.431478 16 17 18 19 16 O 0.000000 17 O 2.490611 0.000000 18 H 3.504811 2.719707 0.000000 19 H 3.504811 2.719707 3.679997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196402 0.6829123 0.6068634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3607019465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000172 0.000000 0.000394 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100418476097 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062867 0.000008545 0.000303934 2 6 0.000062867 -0.000008755 0.000303925 3 6 0.000069880 0.000022761 -0.000076460 4 6 0.000070182 -0.000009373 -0.000487203 5 6 0.000070182 0.000009693 -0.000487192 6 6 0.000069877 -0.000022716 -0.000076467 7 6 0.000060665 0.000039671 0.000593920 8 6 0.000060662 -0.000040074 0.000593898 9 1 0.000005553 0.000002007 -0.000006822 10 1 -0.000003633 0.000003452 -0.000069108 11 1 -0.000003633 -0.000003405 -0.000069110 12 1 0.000005553 -0.000002003 -0.000006822 13 1 0.000011492 -0.000041752 0.000064186 14 1 0.000011495 0.000041709 0.000064214 15 16 -0.000187281 -0.000000021 0.000087522 16 8 -0.001031587 0.000000133 -0.000254136 17 8 0.000641875 0.000000189 -0.000655603 18 1 0.000011490 -0.000027801 0.000088652 19 1 0.000011493 0.000027740 0.000088670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031587 RMS 0.000246685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.017219600 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 17.33624 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732148 0.710178 -0.184718 2 6 0 0.732089 -0.710115 -0.185193 3 6 0 1.935644 -1.409753 -0.154643 4 6 0 3.143753 -0.697833 -0.114922 5 6 0 3.143811 0.697646 -0.114456 6 6 0 1.935762 1.409694 -0.153702 7 6 0 -0.618018 1.343292 -0.177380 8 6 0 -0.618131 -1.343122 -0.178278 9 1 0 1.941448 -2.498115 -0.153845 10 1 0 4.086686 -1.242477 -0.081146 11 1 0 4.086790 1.242189 -0.080316 12 1 0 1.941657 2.498055 -0.152176 13 1 0 -0.690244 2.152806 0.577177 14 1 0 -0.690424 -2.153133 0.575737 15 16 0 -1.738672 0.000021 0.155603 16 8 0 -2.080650 -0.000434 1.560300 17 8 0 -2.803766 0.000393 -0.823072 18 1 0 -0.838199 -1.849075 -1.140775 19 1 0 -0.838044 1.849908 -1.139538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420293 0.000000 3 C 2.437911 1.392469 0.000000 4 C 2.793421 2.412718 1.402831 0.000000 5 C 2.412718 2.793421 2.429488 1.395479 0.000000 6 C 1.392469 2.437911 2.819446 2.429488 1.402831 7 C 1.491254 2.457505 3.755125 4.280305 3.817352 8 C 2.457505 1.491254 2.554753 3.817352 4.280305 9 H 3.428775 2.158813 1.088378 2.165194 3.414691 10 H 3.882848 3.398169 2.158788 1.089450 2.157360 11 H 3.398169 3.882848 3.415516 2.157360 1.089450 12 H 2.158813 3.428775 3.907813 3.414691 2.165194 13 H 2.164453 3.286420 4.485829 4.827491 4.158824 14 H 3.286420 2.164453 2.825297 4.158824 4.827491 15 S 2.593279 2.593279 3.947697 4.939459 4.939459 16 O 3.385542 3.385542 4.588881 5.530562 5.530562 17 O 3.662510 3.662510 4.989720 6.030089 6.030089 18 H 3.151160 2.162445 2.976518 4.270090 4.836892 19 H 2.162445 3.151160 4.391896 4.836892 4.270090 6 7 8 9 10 6 C 0.000000 7 C 2.554753 0.000000 8 C 3.755125 2.686414 0.000000 9 H 3.907813 4.616041 2.808211 0.000000 10 H 3.415516 5.369330 4.706895 2.486756 0.000000 11 H 2.158788 4.706895 5.369330 4.312513 2.484667 12 H 1.088378 2.808211 4.616041 4.996170 4.312513 13 H 2.825297 1.109002 3.577348 5.393631 5.897490 14 H 4.485830 3.577348 1.109002 2.752826 4.907297 15 S 3.947697 1.780764 1.780764 4.458669 5.961094 16 O 4.588881 2.639020 2.639020 5.035273 6.501773 17 O 4.989720 2.645333 2.645334 5.404393 7.040845 18 H 4.391895 3.341829 1.109423 3.020219 5.073979 19 H 2.976518 1.109423 3.341829 5.253805 5.910669 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.907297 2.752827 0.000000 14 H 5.897490 5.393631 4.305939 0.000000 15 S 5.961094 4.458669 2.431339 2.431339 0.000000 16 O 6.501773 5.035274 2.745215 2.745215 1.445725 17 O 7.040845 5.404392 3.325741 3.325741 1.446454 18 H 5.910668 5.253805 4.357556 1.749486 2.431174 19 H 5.073979 3.020218 1.749486 4.357557 2.431174 16 17 18 19 16 O 0.000000 17 O 2.490654 0.000000 18 H 3.500995 2.717521 0.000000 19 H 3.500995 2.717521 3.698983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204514 0.6822094 0.6061814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3201264925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000165 0.000000 0.000399 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100543569368 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058953 0.000008935 0.000285465 2 6 0.000058953 -0.000009132 0.000285453 3 6 0.000062485 0.000022315 -0.000072566 4 6 0.000059186 -0.000009239 -0.000458480 5 6 0.000059186 0.000009540 -0.000458474 6 6 0.000062484 -0.000022272 -0.000072583 7 6 0.000056165 0.000036606 0.000561865 8 6 0.000056162 -0.000036986 0.000561842 9 1 0.000004957 0.000001971 -0.000006461 10 1 -0.000004749 0.000003429 -0.000064937 11 1 -0.000004749 -0.000003385 -0.000064941 12 1 0.000004957 -0.000001967 -0.000006464 13 1 0.000010867 -0.000041105 0.000059351 14 1 0.000010869 0.000041064 0.000059377 15 16 -0.000171791 -0.000000020 0.000082546 16 8 -0.000965623 0.000000125 -0.000254034 17 8 0.000619732 0.000000178 -0.000608163 18 1 0.000010978 -0.000025133 0.000085593 19 1 0.000010979 0.000025077 0.000085610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965623 RMS 0.000232457 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 = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018425875 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 17.58048 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733124 0.710120 -0.178535 2 6 0 0.733065 -0.710062 -0.179010 3 6 0 1.936892 -1.409676 -0.156229 4 6 0 3.145246 -0.697844 -0.124845 5 6 0 3.145304 0.697664 -0.124380 6 6 0 1.937010 1.409618 -0.155288 7 6 0 -0.616601 1.343914 -0.165177 8 6 0 -0.616714 -1.343752 -0.166076 9 1 0 1.942652 -2.498044 -0.155531 10 1 0 4.088394 -1.242489 -0.097765 11 1 0 4.088498 1.242212 -0.096936 12 1 0 1.942861 2.497984 -0.153863 13 1 0 -0.687652 2.146864 0.596597 14 1 0 -0.687831 -2.147205 0.595161 15 16 0 -1.739698 0.000021 0.156181 16 8 0 -2.096561 -0.000433 1.557218 17 8 0 -2.794427 0.000396 -0.833711 18 1 0 -0.836407 -1.858556 -1.124032 19 1 0 -0.836252 1.859377 -1.122789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420183 0.000000 3 C 2.437846 1.392544 0.000000 4 C 2.793489 2.412820 1.402786 0.000000 5 C 2.412820 2.793489 2.429436 1.395509 0.000000 6 C 1.392544 2.437846 2.819294 2.429436 1.402786 7 C 1.491184 2.457765 3.755352 4.280408 3.817229 8 C 2.457765 1.491184 2.554475 3.817229 4.280408 9 H 3.428674 2.158826 1.088383 2.165154 3.414659 10 H 3.882917 3.398281 2.158780 1.089449 2.157387 11 H 3.398281 3.882917 3.415469 2.157387 1.089449 12 H 2.158826 3.428674 3.907666 3.414659 2.165154 13 H 2.164177 3.283599 4.483743 4.827416 4.160713 14 H 3.283600 2.164177 2.828022 4.160713 4.827416 15 S 2.594441 2.594441 3.949957 4.942537 4.942537 16 O 3.394826 3.394826 4.603326 5.549077 5.549078 17 O 3.657401 3.657401 4.983239 6.022437 6.022437 18 H 3.155232 2.162255 2.971418 4.266050 4.836072 19 H 2.162255 3.155233 4.394460 4.836073 4.266051 6 7 8 9 10 6 C 0.000000 7 C 2.554475 0.000000 8 C 3.755352 2.687666 0.000000 9 H 3.907666 4.616331 2.807642 0.000000 10 H 3.415469 5.369451 4.706693 2.486757 0.000000 11 H 2.158780 4.706693 5.369451 4.312493 2.484700 12 H 1.088383 2.807642 4.616331 4.996028 4.312493 13 H 2.828022 1.109088 3.573667 5.390673 5.897496 14 H 4.483743 3.573667 1.109088 2.757911 4.910294 15 S 3.949957 1.780637 1.780637 4.460627 5.964476 16 O 4.603327 2.638976 2.638976 5.048447 6.521912 17 O 4.983238 2.644789 2.644789 5.398338 7.032752 18 H 4.394459 3.350154 1.109490 3.011663 5.068178 19 H 2.971418 1.109490 3.350154 5.257853 5.909685 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.910294 2.757911 0.000000 14 H 5.897496 5.390674 4.294068 0.000000 15 S 5.964476 4.460627 2.430988 2.430988 0.000000 16 O 6.521913 5.048447 2.742025 2.742025 1.445772 17 O 7.032752 5.398338 3.330407 3.330407 1.446492 18 H 5.909685 5.257852 4.361889 1.749576 2.430882 19 H 5.068178 3.011662 1.749576 4.361890 2.430882 16 17 18 19 16 O 0.000000 17 O 2.490695 0.000000 18 H 3.497100 2.715480 0.000000 19 H 3.497100 2.715480 3.717934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212117 0.6815435 0.6055354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2816616540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000159 0.000000 0.000404 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100661331263 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055159 0.000009256 0.000267465 2 6 0.000055157 -0.000009438 0.000267461 3 6 0.000055604 0.000021891 -0.000068664 4 6 0.000048990 -0.000009157 -0.000430354 5 6 0.000048991 0.000009440 -0.000430336 6 6 0.000055601 -0.000021850 -0.000068667 7 6 0.000051791 0.000033686 0.000530094 8 6 0.000051788 -0.000034044 0.000530073 9 1 0.000004399 0.000001937 -0.000006105 10 1 -0.000005771 0.000003408 -0.000060861 11 1 -0.000005772 -0.000003367 -0.000060859 12 1 0.000004399 -0.000001933 -0.000006100 13 1 0.000010242 -0.000040395 0.000054559 14 1 0.000010247 0.000040360 0.000054591 15 16 -0.000157305 -0.000000020 0.000077654 16 8 -0.000901174 0.000000129 -0.000252893 17 8 0.000596675 0.000000158 -0.000562078 18 1 0.000010488 -0.000022496 0.000082503 19 1 0.000010492 0.000022436 0.000082516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901174 RMS 0.000218511 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019746706 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 17.82472 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734080 0.710066 -0.172371 2 6 0 0.734020 -0.710012 -0.172845 3 6 0 1.938066 -1.409603 -0.157824 4 6 0 3.146606 -0.697856 -0.134755 5 6 0 3.146664 0.697682 -0.134289 6 6 0 1.938184 1.409546 -0.156882 7 6 0 -0.615194 1.344508 -0.152934 8 6 0 -0.615306 -1.344354 -0.153832 9 1 0 1.943783 -2.497976 -0.157224 10 1 0 4.089921 -1.242499 -0.114349 11 1 0 4.090025 1.242233 -0.113519 12 1 0 1.943992 2.497918 -0.155555 13 1 0 -0.685064 2.140781 0.616044 14 1 0 -0.685243 -2.141135 0.614614 15 16 0 -1.740665 0.000020 0.156755 16 8 0 -2.112387 -0.000431 1.553972 17 8 0 -2.784899 0.000399 -0.844251 18 1 0 -0.834649 -1.868014 -1.107131 19 1 0 -0.834492 1.868823 -1.105883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420077 0.000000 3 C 2.437784 1.392616 0.000000 4 C 2.793553 2.412917 1.402742 0.000000 5 C 2.412917 2.793553 2.429386 1.395538 0.000000 6 C 1.392616 2.437784 2.819150 2.429386 1.402742 7 C 1.491118 2.458012 3.755567 4.280504 3.817107 8 C 2.458012 1.491118 2.554209 3.817107 4.280504 9 H 3.428577 2.158839 1.088388 2.165115 3.414628 10 H 3.882982 3.398387 2.158772 1.089448 2.157414 11 H 3.398387 3.882981 3.415425 2.157414 1.089448 12 H 2.158839 3.428577 3.907526 3.414628 2.165115 13 H 2.163911 3.280726 4.481619 4.827344 4.162652 14 H 3.280726 2.163911 2.830821 4.162652 4.827344 15 S 2.595545 2.595545 3.952096 4.945445 4.945445 16 O 3.404032 3.404032 4.617594 5.567333 5.567334 17 O 3.652159 3.652159 4.976514 6.014457 6.014457 18 H 3.159301 2.162078 2.966356 4.262062 4.835294 19 H 2.162078 3.159301 4.397042 4.835294 4.262062 6 7 8 9 10 6 C 0.000000 7 C 2.554209 0.000000 8 C 3.755567 2.688861 0.000000 9 H 3.907526 4.616607 2.807097 0.000000 10 H 3.415425 5.369562 4.706495 2.486759 0.000000 11 H 2.158772 4.706495 5.369562 4.312474 2.484732 12 H 1.088388 2.807097 4.616607 4.995894 4.312474 13 H 2.830821 1.109171 3.569837 5.387656 5.897502 14 H 4.481619 3.569837 1.109171 2.763122 4.913361 15 S 3.952096 1.780517 1.780517 4.462480 5.967670 16 O 4.617595 2.638934 2.638934 5.061466 6.541762 17 O 4.976513 2.644271 2.644271 5.392060 7.024294 18 H 4.397042 3.358415 1.109554 3.003141 5.062437 19 H 2.966356 1.109554 3.358415 5.261910 5.908749 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.913361 2.763122 0.000000 14 H 5.897502 5.387656 4.281915 0.000000 15 S 5.967670 4.462480 2.430658 2.430657 0.000000 16 O 6.541762 5.061466 2.738932 2.738932 1.445819 17 O 7.024294 5.392060 3.335117 3.335117 1.446526 18 H 5.908749 5.261910 4.366022 1.749664 2.430603 19 H 5.062437 3.003141 1.749664 4.366022 2.430603 16 17 18 19 16 O 0.000000 17 O 2.490733 0.000000 18 H 3.493130 2.713586 0.000000 19 H 3.493130 2.713586 3.736838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219225 0.6809146 0.6049252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2453055673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000153 0.000000 0.000408 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100771892735 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051510 0.000009574 0.000249926 2 6 0.000051511 -0.000009748 0.000249910 3 6 0.000049157 0.000021488 -0.000064732 4 6 0.000039608 -0.000009063 -0.000402768 5 6 0.000039607 0.000009328 -0.000402772 6 6 0.000049158 -0.000021449 -0.000064752 7 6 0.000047528 0.000030902 0.000498604 8 6 0.000047525 -0.000031241 0.000498585 9 1 0.000003878 0.000001905 -0.000005742 10 1 -0.000006706 0.000003388 -0.000056868 11 1 -0.000006705 -0.000003348 -0.000056876 12 1 0.000003879 -0.000001901 -0.000005748 13 1 0.000009626 -0.000039632 0.000049825 14 1 0.000009628 0.000039595 0.000049845 15 16 -0.000143781 -0.000000017 0.000072839 16 8 -0.000838208 0.000000116 -0.000250751 17 8 0.000572736 0.000000150 -0.000517299 18 1 0.000010025 -0.000019882 0.000079380 19 1 0.000010025 0.000019836 0.000079395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838208 RMS 0.000204836 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021213141 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 18.06897 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735015 0.710013 -0.166224 2 6 0 0.734956 -0.709964 -0.166699 3 6 0 1.939165 -1.409535 -0.159427 4 6 0 3.147833 -0.697866 -0.144649 5 6 0 3.147891 0.697699 -0.144183 6 6 0 1.939283 1.409478 -0.158486 7 6 0 -0.613797 1.345072 -0.140652 8 6 0 -0.613909 -1.344926 -0.141551 9 1 0 1.944839 -2.497912 -0.158924 10 1 0 4.091268 -1.242508 -0.130896 11 1 0 4.091372 1.242253 -0.130067 12 1 0 1.945048 2.497855 -0.157256 13 1 0 -0.682481 2.134557 0.635514 14 1 0 -0.682660 -2.134924 0.634087 15 16 0 -1.741574 0.000020 0.157327 16 8 0 -2.128123 -0.000429 1.550564 17 8 0 -2.775183 0.000402 -0.854688 18 1 0 -0.832921 -1.877443 -1.090077 19 1 0 -0.832764 1.878241 -1.088822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419977 0.000000 3 C 2.437726 1.392685 0.000000 4 C 2.793614 2.413008 1.402701 0.000000 5 C 2.413008 2.793614 2.429339 1.395565 0.000000 6 C 1.392685 2.437726 2.819013 2.429339 1.402701 7 C 1.491056 2.458248 3.755772 4.280592 3.816989 8 C 2.458248 1.491056 2.553954 3.816989 4.280592 9 H 3.428485 2.158851 1.088392 2.165078 3.414598 10 H 3.883043 3.398488 2.158764 1.089447 2.157439 11 H 3.398488 3.883043 3.415382 2.157439 1.089447 12 H 2.158851 3.428485 3.907394 3.414598 2.165078 13 H 2.163655 3.277799 4.479458 4.827274 4.164642 14 H 3.277800 2.163655 2.833693 4.164642 4.827275 15 S 2.596588 2.596588 3.954114 4.948185 4.948185 16 O 3.413159 3.413159 4.631682 5.585327 5.585328 17 O 3.646783 3.646783 4.969546 6.006151 6.006151 18 H 3.163362 2.161915 2.961335 4.258126 4.834557 19 H 2.161915 3.163363 4.399640 4.834558 4.258127 6 7 8 9 10 6 C 0.000000 7 C 2.553954 0.000000 8 C 3.755772 2.689998 0.000000 9 H 3.907394 4.616869 2.806577 0.000000 10 H 3.415382 5.369665 4.706304 2.486761 0.000000 11 H 2.158764 4.706304 5.369665 4.312455 2.484762 12 H 1.088392 2.806576 4.616869 4.995767 4.312455 13 H 2.833693 1.109251 3.565857 5.384581 5.897511 14 H 4.479458 3.565857 1.109251 2.768461 4.916502 15 S 3.954114 1.780403 1.780403 4.464227 5.970678 16 O 4.631682 2.638895 2.638895 5.074327 6.561318 17 O 4.969545 2.643781 2.643781 5.385561 7.015472 18 H 4.399640 3.366605 1.109614 2.994659 5.056759 19 H 2.961335 1.109614 3.366605 5.265977 5.907859 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.916502 2.768462 0.000000 14 H 5.897511 5.384581 4.269481 0.000000 15 S 5.970678 4.464227 2.430347 2.430347 0.000000 16 O 6.561319 5.074327 2.735939 2.735939 1.445866 17 O 7.015472 5.385561 3.339869 3.339869 1.446556 18 H 5.907858 5.265976 4.369947 1.749747 2.430337 19 H 5.056759 2.994658 1.749747 4.369948 2.430337 16 17 18 19 16 O 0.000000 17 O 2.490768 0.000000 18 H 3.489085 2.711843 0.000000 19 H 3.489085 2.711843 3.755685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5225851 0.6803225 0.6043506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2110569803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000146 0.000000 0.000413 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100875378786 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048022 0.000009903 0.000232792 2 6 0.000048018 -0.000010060 0.000232796 3 6 0.000043130 0.000021111 -0.000060804 4 6 0.000031013 -0.000008954 -0.000375750 5 6 0.000031014 0.000009202 -0.000375724 6 6 0.000043126 -0.000021073 -0.000060805 7 6 0.000043373 0.000028250 0.000467390 8 6 0.000043370 -0.000028565 0.000467372 9 1 0.000003395 0.000001875 -0.000005390 10 1 -0.000007554 0.000003367 -0.000052969 11 1 -0.000007556 -0.000003332 -0.000052963 12 1 0.000003394 -0.000001872 -0.000005384 13 1 0.000009013 -0.000038802 0.000045126 14 1 0.000009018 0.000038776 0.000045160 15 16 -0.000131198 -0.000000020 0.000068099 16 8 -0.000776690 0.000000123 -0.000247625 17 8 0.000547949 0.000000133 -0.000473795 18 1 0.000009579 -0.000017317 0.000076232 19 1 0.000009583 0.000017255 0.000076242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776690 RMS 0.000191419 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 = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022851954 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 18.31321 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735930 0.709964 -0.160094 2 6 0 0.735871 -0.709919 -0.160568 3 6 0 1.940188 -1.409470 -0.161039 4 6 0 3.148928 -0.697876 -0.154530 5 6 0 3.148986 0.697716 -0.154063 6 6 0 1.940306 1.409414 -0.160097 7 6 0 -0.612410 1.345606 -0.128333 8 6 0 -0.612523 -1.345469 -0.129232 9 1 0 1.945822 -2.497851 -0.160631 10 1 0 4.092436 -1.242517 -0.147411 11 1 0 4.092540 1.242273 -0.146580 12 1 0 1.946031 2.497795 -0.158961 13 1 0 -0.679905 2.128193 0.654998 14 1 0 -0.680083 -2.128573 0.653576 15 16 0 -1.742423 0.000020 0.157896 16 8 0 -2.143769 -0.000427 1.546992 17 8 0 -2.765280 0.000405 -0.865022 18 1 0 -0.831225 -1.886839 -1.072870 19 1 0 -0.831067 1.887625 -1.071610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419883 0.000000 3 C 2.437670 1.392750 0.000000 4 C 2.793672 2.413095 1.402661 0.000000 5 C 2.413095 2.793672 2.429294 1.395592 0.000000 6 C 1.392750 2.437670 2.818884 2.429294 1.402661 7 C 1.490996 2.458471 3.755964 4.280674 3.816874 8 C 2.458471 1.490996 2.553711 3.816874 4.280674 9 H 3.428399 2.158862 1.088396 2.165043 3.414571 10 H 3.883101 3.398583 2.158756 1.089446 2.157462 11 H 3.398583 3.883101 3.415342 2.157462 1.089446 12 H 2.158862 3.428399 3.907270 3.414571 2.165043 13 H 2.163409 3.274820 4.477261 4.827211 4.166684 14 H 3.274820 2.163409 2.836641 4.166684 4.827211 15 S 2.597571 2.597571 3.956009 4.950756 4.950756 16 O 3.422202 3.422202 4.645586 5.603057 5.603057 17 O 3.641273 3.641273 4.962335 5.997520 5.997520 18 H 3.167416 2.161765 2.956358 4.254245 4.833861 19 H 2.161765 3.167416 4.402253 4.833861 4.254245 6 7 8 9 10 6 C 0.000000 7 C 2.553711 0.000000 8 C 3.755964 2.691075 0.000000 9 H 3.907270 4.617116 2.806082 0.000000 10 H 3.415342 5.369759 4.706120 2.486763 0.000000 11 H 2.158756 4.706120 5.369759 4.312438 2.484790 12 H 1.088396 2.806082 4.617116 4.995647 4.312438 13 H 2.836641 1.109327 3.561725 5.381448 5.897524 14 H 4.477261 3.561725 1.109327 2.773928 4.919717 15 S 3.956009 1.780297 1.780297 4.465868 5.973499 16 O 4.645586 2.638859 2.638859 5.087028 6.580580 17 O 4.962335 2.643318 2.643318 5.378841 7.006289 18 H 4.402253 3.374720 1.109670 2.986219 5.051145 19 H 2.956358 1.109670 3.374720 5.270047 5.907014 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.919717 2.773928 0.000000 14 H 5.897523 5.381448 4.256767 0.000000 15 S 5.973499 4.465868 2.430057 2.430057 0.000000 16 O 6.580580 5.087028 2.733052 2.733052 1.445914 17 O 7.006289 5.378841 3.344657 3.344658 1.446581 18 H 5.907014 5.270048 4.373661 1.749828 2.430084 19 H 5.051145 2.986220 1.749828 4.373661 2.430084 16 17 18 19 16 O 0.000000 17 O 2.490801 0.000000 18 H 3.484968 2.710251 0.000000 19 H 3.484968 2.710251 3.774465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232007 0.6797673 0.6038118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1789157183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000140 0.000000 0.000417 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100971908240 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044633 0.000010142 0.000216084 2 6 0.000044634 -0.000010293 0.000216064 3 6 0.000037611 0.000020754 -0.000056858 4 6 0.000023133 -0.000008918 -0.000349205 5 6 0.000023133 0.000009150 -0.000349220 6 6 0.000037611 -0.000020720 -0.000056873 7 6 0.000039329 0.000025748 0.000436440 8 6 0.000039327 -0.000026047 0.000436423 9 1 0.000002946 0.000001847 -0.000005028 10 1 -0.000008322 0.000003350 -0.000049138 11 1 -0.000008320 -0.000003315 -0.000049147 12 1 0.000002947 -0.000001843 -0.000005034 13 1 0.000008410 -0.000037921 0.000040495 14 1 0.000008412 0.000037891 0.000040512 15 16 -0.000119498 -0.000000011 0.000063475 16 8 -0.000716588 0.000000106 -0.000243519 17 8 0.000522285 0.000000121 -0.000431578 18 1 0.000009159 -0.000014768 0.000073049 19 1 0.000009158 0.000014728 0.000073058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716588 RMS 0.000178248 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 = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024691933 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 18.55746 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736824 0.709917 -0.153980 2 6 0 0.736764 -0.709876 -0.154454 3 6 0 1.941136 -1.409408 -0.162656 4 6 0 3.149890 -0.697885 -0.164396 5 6 0 3.149948 0.697731 -0.163930 6 6 0 1.941254 1.409354 -0.161714 7 6 0 -0.611034 1.346109 -0.115979 8 6 0 -0.611147 -1.345980 -0.116879 9 1 0 1.946730 -2.497794 -0.162341 10 1 0 4.093424 -1.242524 -0.163890 11 1 0 4.093528 1.242291 -0.163061 12 1 0 1.946939 2.497739 -0.160672 13 1 0 -0.677338 2.121690 0.674492 14 1 0 -0.677516 -2.122084 0.673073 15 16 0 -1.743214 0.000020 0.158462 16 8 0 -2.159320 -0.000425 1.543258 17 8 0 -2.755192 0.000408 -0.875250 18 1 0 -0.829558 -1.896196 -1.055516 19 1 0 -0.829400 1.896971 -1.054248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419794 0.000000 3 C 2.437619 1.392812 0.000000 4 C 2.793726 2.413176 1.402624 0.000000 5 C 2.413176 2.793726 2.429252 1.395617 0.000000 6 C 1.392812 2.437619 2.818763 2.429252 1.402624 7 C 1.490941 2.458682 3.756145 4.280748 3.816763 8 C 2.458682 1.490941 2.553481 3.816763 4.280748 9 H 3.428317 2.158873 1.088400 2.165010 3.414545 10 H 3.883155 3.398672 2.158749 1.089445 2.157485 11 H 3.398672 3.883155 3.415304 2.157485 1.089445 12 H 2.158873 3.428317 3.907153 3.414545 2.165010 13 H 2.163174 3.271789 4.475029 4.827153 4.168780 14 H 3.271789 2.163174 2.839663 4.168780 4.827154 15 S 2.598492 2.598492 3.957782 4.953158 4.953158 16 O 3.431159 3.431159 4.659304 5.620520 5.620520 17 O 3.635631 3.635631 4.954884 5.988566 5.988566 18 H 3.171458 2.161628 2.951425 4.250418 4.833204 19 H 2.161628 3.171459 4.404878 4.833204 4.250418 6 7 8 9 10 6 C 0.000000 7 C 2.553481 0.000000 8 C 3.756145 2.692089 0.000000 9 H 3.907153 4.617348 2.805615 0.000000 10 H 3.415304 5.369846 4.705943 2.486765 0.000000 11 H 2.158749 4.705943 5.369846 4.312422 2.484816 12 H 1.088400 2.805615 4.617348 4.995534 4.312422 13 H 2.839663 1.109399 3.557441 5.378258 5.897542 14 H 4.475029 3.557441 1.109399 2.779522 4.923007 15 S 3.957782 1.780198 1.780198 4.467402 5.976134 16 O 4.659304 2.638828 2.638828 5.099565 6.599544 17 O 4.954883 2.642881 2.642881 5.371902 6.996746 18 H 4.404878 3.382754 1.109721 2.977828 5.045596 19 H 2.951425 1.109721 3.382754 5.274122 5.906214 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.923007 2.779522 0.000000 14 H 5.897542 5.378259 4.243775 0.000000 15 S 5.976134 4.467402 2.429787 2.429787 0.000000 16 O 6.599544 5.099566 2.730275 2.730275 1.445961 17 O 6.996746 5.371902 3.349480 3.349480 1.446603 18 H 5.906214 5.274121 4.377158 1.749904 2.429844 19 H 5.045596 2.977828 1.749904 4.377158 2.429845 16 17 18 19 16 O 0.000000 17 O 2.490832 0.000000 18 H 3.480781 2.708813 0.000000 19 H 3.480781 2.708813 3.793167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237704 0.6792487 0.6033084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1488781265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000134 0.000000 0.000421 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101061593534 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041407 0.000010403 0.000199722 2 6 0.000041405 -0.000010536 0.000199739 3 6 0.000032488 0.000020424 -0.000052920 4 6 0.000016002 -0.000008860 -0.000323184 5 6 0.000016002 0.000009074 -0.000323158 6 6 0.000032484 -0.000020390 -0.000052928 7 6 0.000035381 0.000023385 0.000405746 8 6 0.000035377 -0.000023657 0.000405727 9 1 0.000002533 0.000001820 -0.000004682 10 1 -0.000009007 0.000003331 -0.000045398 11 1 -0.000009009 -0.000003301 -0.000045393 12 1 0.000002532 -0.000001818 -0.000004674 13 1 0.000007810 -0.000036976 0.000035898 14 1 0.000007815 0.000036953 0.000035932 15 16 -0.000108721 -0.000000023 0.000058948 16 8 -0.000657847 0.000000116 -0.000238516 17 8 0.000495839 0.000000110 -0.000390540 18 1 0.000008753 -0.000012276 0.000069837 19 1 0.000008756 0.000012220 0.000069845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657847 RMS 0.000165313 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 = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026788396 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 18.80170 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737696 0.709874 -0.147880 2 6 0 0.737637 -0.709836 -0.148354 3 6 0 1.942008 -1.409351 -0.164279 4 6 0 3.150720 -0.697894 -0.174247 5 6 0 3.150778 0.697746 -0.173781 6 6 0 1.942126 1.409298 -0.163337 7 6 0 -0.609669 1.346580 -0.103593 8 6 0 -0.609782 -1.346460 -0.104493 9 1 0 1.947564 -2.497741 -0.164056 10 1 0 4.094235 -1.242531 -0.180339 11 1 0 4.094339 1.242309 -0.179508 12 1 0 1.947773 2.497687 -0.162387 13 1 0 -0.674781 2.115050 0.693987 14 1 0 -0.674958 -2.115457 0.692574 15 16 0 -1.743946 0.000020 0.159024 16 8 0 -2.174775 -0.000423 1.539360 17 8 0 -2.744921 0.000411 -0.885371 18 1 0 -0.827921 -1.905510 -1.038016 19 1 0 -0.827761 1.906272 -1.036743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419710 0.000000 3 C 2.437571 1.392870 0.000000 4 C 2.793776 2.413251 1.402588 0.000000 5 C 2.413251 2.793776 2.429213 1.395640 0.000000 6 C 1.392870 2.437571 2.818650 2.429213 1.402588 7 C 1.490889 2.458879 3.756315 4.280817 3.816658 8 C 2.458879 1.490889 2.553265 3.816658 4.280817 9 H 3.428241 2.158883 1.088404 2.164980 3.414522 10 H 3.883206 3.398755 2.158742 1.089444 2.157506 11 H 3.398755 3.883206 3.415269 2.157506 1.089444 12 H 2.158883 3.428241 3.907043 3.414522 2.164980 13 H 2.162949 3.268707 4.472763 4.827104 4.170931 14 H 3.268707 2.162949 2.842761 4.170931 4.827104 15 S 2.599352 2.599352 3.959433 4.955392 4.955392 16 O 3.440027 3.440027 4.672833 5.637713 5.637713 17 O 3.629855 3.629855 4.947191 5.979289 5.979289 18 H 3.175489 2.161505 2.946540 4.246647 4.832586 19 H 2.161505 3.175489 4.407513 4.832586 4.246647 6 7 8 9 10 6 C 0.000000 7 C 2.553265 0.000000 8 C 3.756315 2.693040 0.000000 9 H 3.907043 4.617565 2.805177 0.000000 10 H 3.415269 5.369925 4.705776 2.486767 0.000000 11 H 2.158742 4.705776 5.369925 4.312407 2.484840 12 H 1.088404 2.805177 4.617565 4.995429 4.312407 13 H 2.842761 1.109468 3.553005 5.375014 5.897568 14 H 4.472763 3.553005 1.109468 2.785243 4.926375 15 S 3.959433 1.780106 1.780106 4.468830 5.978583 16 O 4.672833 2.638801 2.638801 5.111938 6.618208 17 O 4.947191 2.642470 2.642470 5.364743 6.986846 18 H 4.407514 3.390703 1.109769 2.969489 5.040116 19 H 2.946540 1.109769 3.390703 5.278195 5.905458 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 4.926375 2.785243 0.000000 14 H 5.897567 5.375014 4.230507 0.000000 15 S 5.978583 4.468830 2.429537 2.429537 0.000000 16 O 6.618208 5.111937 2.727612 2.727612 1.446009 17 O 6.986846 5.364743 3.354333 3.354333 1.446620 18 H 5.905458 5.278196 4.380432 1.749976 2.429619 19 H 5.040116 2.969489 1.749976 4.380432 2.429619 16 17 18 19 16 O 0.000000 17 O 2.490861 0.000000 18 H 3.476527 2.707530 0.000000 19 H 3.476527 2.707530 3.811782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5242954 0.6787667 0.6028406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1209440513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000128 0.000000 0.000425 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101144540567 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038317 0.000010626 0.000183746 2 6 0.000038318 -0.000010756 0.000183727 3 6 0.000027778 0.000020113 -0.000048989 4 6 0.000009580 -0.000008812 -0.000297579 5 6 0.000009581 0.000009010 -0.000297595 6 6 0.000027780 -0.000020083 -0.000049001 7 6 0.000031542 0.000021175 0.000375302 8 6 0.000031542 -0.000021432 0.000375288 9 1 0.000002153 0.000001795 -0.000004318 10 1 -0.000009617 0.000003316 -0.000041715 11 1 -0.000009616 -0.000003286 -0.000041724 12 1 0.000002153 -0.000001792 -0.000004326 13 1 0.000007215 -0.000035975 0.000031373 14 1 0.000007217 0.000035952 0.000031389 15 16 -0.000098841 -0.000000005 0.000054469 16 8 -0.000600442 0.000000095 -0.000232550 17 8 0.000468599 0.000000095 -0.000350678 18 1 0.000008371 -0.000009802 0.000066588 19 1 0.000008370 0.000009766 0.000066594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600442 RMS 0.000152603 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 = 0.000000012 at pt 64 Maximum DWI gradient std dev = 0.029187072 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 19.04595 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738547 0.709833 -0.141793 2 6 0 0.738487 -0.709799 -0.142267 3 6 0 1.942804 -1.409298 -0.165906 4 6 0 3.151417 -0.697902 -0.184084 5 6 0 3.151476 0.697761 -0.183618 6 6 0 1.942922 1.409246 -0.164965 7 6 0 -0.608315 1.347019 -0.091177 8 6 0 -0.608428 -1.346907 -0.092077 9 1 0 1.948324 -2.497692 -0.165774 10 1 0 4.094867 -1.242537 -0.196754 11 1 0 4.094971 1.242325 -0.195925 12 1 0 1.948533 2.497639 -0.164106 13 1 0 -0.672235 2.108272 0.713479 14 1 0 -0.672411 -2.108693 0.712069 15 16 0 -1.744619 0.000020 0.159583 16 8 0 -2.190131 -0.000421 1.535300 17 8 0 -2.734467 0.000414 -0.895382 18 1 0 -0.826311 -1.914773 -1.020375 19 1 0 -0.826151 1.915524 -1.019095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419632 0.000000 3 C 2.437526 1.392924 0.000000 4 C 2.793823 2.413322 1.402555 0.000000 5 C 2.413322 2.793823 2.429177 1.395663 0.000000 6 C 1.392924 2.437526 2.818545 2.429177 1.402555 7 C 1.490841 2.459063 3.756472 4.280879 3.816558 8 C 2.459063 1.490841 2.553063 3.816558 4.280879 9 H 3.428170 2.158892 1.088407 2.164951 3.414500 10 H 3.883253 3.398833 2.158735 1.089443 2.157525 11 H 3.398833 3.883253 3.415235 2.157525 1.089443 12 H 2.158892 3.428170 3.906942 3.414500 2.164951 13 H 2.162736 3.265573 4.470464 4.827064 4.173139 14 H 3.265573 2.162736 2.845935 4.173139 4.827064 15 S 2.600149 2.600149 3.960961 4.957457 4.957457 16 O 3.448804 3.448804 4.686170 5.654635 5.654635 17 O 3.623948 3.623948 4.939260 5.969692 5.969692 18 H 3.179504 2.161396 2.941704 4.242934 4.832007 19 H 2.161396 3.179504 4.410158 4.832007 4.242934 6 7 8 9 10 6 C 0.000000 7 C 2.553063 0.000000 8 C 3.756472 2.693926 0.000000 9 H 3.906942 4.617767 2.804767 0.000000 10 H 3.415235 5.369998 4.705618 2.486770 0.000000 11 H 2.158735 4.705618 5.369998 4.312393 2.484862 12 H 1.088407 2.804767 4.617767 4.995331 4.312393 13 H 2.845935 1.109533 3.548416 5.371715 5.897602 14 H 4.470464 3.548416 1.109533 2.791090 4.929821 15 S 3.960961 1.780021 1.780021 4.470151 5.980847 16 O 4.686170 2.638780 2.638780 5.124140 6.636570 17 O 4.939260 2.642085 2.642085 5.357368 6.976591 18 H 4.410157 3.398562 1.109812 2.961205 5.034705 19 H 2.941704 1.109812 3.398562 5.282267 5.904745 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.929821 2.791090 0.000000 14 H 5.897602 5.371715 4.216965 0.000000 15 S 5.980847 4.470151 2.429308 2.429308 0.000000 16 O 6.636570 5.124141 2.725066 2.725067 1.446056 17 O 6.976591 5.357368 3.359212 3.359212 1.446634 18 H 5.904745 5.282267 4.383479 1.750044 2.429408 19 H 5.034705 2.961205 1.750044 4.383479 2.429408 16 17 18 19 16 O 0.000000 17 O 2.490887 0.000000 18 H 3.472207 2.706404 0.000000 19 H 3.472207 2.706404 3.830298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247767 0.6783213 0.6024082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0951118387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000121 0.000000 0.000428 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101220848531 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035403 0.000010898 0.000168058 2 6 0.000035402 -0.000011011 0.000168066 3 6 0.000023416 0.000019825 -0.000045054 4 6 0.000003883 -0.000008711 -0.000272448 5 6 0.000003884 0.000008893 -0.000272419 6 6 0.000023412 -0.000019797 -0.000045066 7 6 0.000027793 0.000019109 0.000345093 8 6 0.000027791 -0.000019339 0.000345082 9 1 0.000001808 0.000001773 -0.000003971 10 1 -0.000010150 0.000003299 -0.000038118 11 1 -0.000010152 -0.000003274 -0.000038111 12 1 0.000001807 -0.000001770 -0.000003966 13 1 0.000006628 -0.000034911 0.000026884 14 1 0.000006631 0.000034894 0.000026914 15 16 -0.000089793 -0.000000022 0.000050058 16 8 -0.000544333 0.000000107 -0.000225659 17 8 0.000440563 0.000000088 -0.000311959 18 1 0.000008002 -0.000007389 0.000063306 19 1 0.000008003 0.000007337 0.000063311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544333 RMS 0.000140104 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 = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.031963146 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 19.29019 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739375 0.709795 -0.135718 2 6 0 0.739316 -0.709766 -0.136193 3 6 0 1.943524 -1.409249 -0.167538 4 6 0 3.151983 -0.697909 -0.193908 5 6 0 3.152042 0.697774 -0.193441 6 6 0 1.943642 1.409198 -0.166596 7 6 0 -0.606973 1.347424 -0.078733 8 6 0 -0.607086 -1.347320 -0.079633 9 1 0 1.949009 -2.497646 -0.167495 10 1 0 4.095323 -1.242542 -0.213141 11 1 0 4.095427 1.242341 -0.212310 12 1 0 1.949218 2.497594 -0.165826 13 1 0 -0.669702 2.101360 0.732959 14 1 0 -0.669878 -2.101793 0.731555 15 16 0 -1.745234 0.000020 0.160138 16 8 0 -2.205384 -0.000419 1.531077 17 8 0 -2.723833 0.000416 -0.905282 18 1 0 -0.824729 -1.923984 -1.002596 19 1 0 -0.824568 1.924722 -1.001310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419560 0.000000 3 C 2.437485 1.392974 0.000000 4 C 2.793867 2.413387 1.402525 0.000000 5 C 2.413387 2.793867 2.429143 1.395683 0.000000 6 C 1.392974 2.437485 2.818448 2.429143 1.402525 7 C 1.490796 2.459233 3.756617 4.280935 3.816464 8 C 2.459233 1.490796 2.552875 3.816464 4.280935 9 H 3.428104 2.158901 1.088411 2.164925 3.414480 10 H 3.883297 3.398905 2.158729 1.089442 2.157543 11 H 3.398905 3.883297 3.415205 2.157543 1.089442 12 H 2.158901 3.428104 3.906848 3.414480 2.164925 13 H 2.162534 3.262389 4.468134 4.827035 4.175404 14 H 3.262389 2.162534 2.849185 4.175404 4.827035 15 S 2.600884 2.600884 3.962366 4.959354 4.959354 16 O 3.457487 3.457488 4.699312 5.671283 5.671283 17 O 3.617908 3.617908 4.931090 5.959776 5.959776 18 H 3.183503 2.161300 2.936920 4.239278 4.831465 19 H 2.161300 3.183502 4.412808 4.831465 4.239278 6 7 8 9 10 6 C 0.000000 7 C 2.552875 0.000000 8 C 3.756617 2.694745 0.000000 9 H 3.906848 4.617953 2.804388 0.000000 10 H 3.415205 5.370063 4.705470 2.486772 0.000000 11 H 2.158729 4.705470 5.370063 4.312380 2.484883 12 H 1.088411 2.804388 4.617953 4.995241 4.312380 13 H 2.849185 1.109594 3.543674 5.368363 5.897648 14 H 4.468134 3.543674 1.109594 2.797063 4.933346 15 S 3.962366 1.779943 1.779943 4.471365 5.982926 16 O 4.699312 2.638766 2.638766 5.136173 6.654628 17 O 4.931090 2.641725 2.641725 5.349776 6.965981 18 H 4.412808 3.406325 1.109851 2.952982 5.029365 19 H 2.936920 1.109851 3.406325 5.286333 5.904075 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.933346 2.797063 0.000000 14 H 5.897647 5.368363 4.203153 0.000000 15 S 5.982926 4.471365 2.429100 2.429100 0.000000 16 O 6.654628 5.136173 2.722643 2.722643 1.446103 17 O 6.965981 5.349776 3.364113 3.364113 1.446643 18 H 5.904075 5.286333 4.386294 1.750107 2.429211 19 H 5.029365 2.952982 1.750107 4.386294 2.429211 16 17 18 19 16 O 0.000000 17 O 2.490911 0.000000 18 H 3.467825 2.705436 0.000000 19 H 3.467825 2.705436 3.848707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252153 0.6779123 0.6020111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0713784110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000115 0.000000 0.000431 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101290609700 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032618 0.000011128 0.000152705 2 6 0.000032617 -0.000011235 0.000152691 3 6 0.000019468 0.000019562 -0.000041146 4 6 -0.000001149 -0.000008636 -0.000247681 5 6 -0.000001149 0.000008800 -0.000247693 6 6 0.000019468 -0.000019535 -0.000041158 7 6 0.000024140 0.000017189 0.000315102 8 6 0.000024139 -0.000017405 0.000315091 9 1 0.000001493 0.000001752 -0.000003611 10 1 -0.000010614 0.000003285 -0.000034560 11 1 -0.000010612 -0.000003260 -0.000034569 12 1 0.000001494 -0.000001749 -0.000003617 13 1 0.000006046 -0.000033792 0.000022465 14 1 0.000006049 0.000033775 0.000022480 15 16 -0.000081625 -0.000000002 0.000045787 16 8 -0.000489446 0.000000084 -0.000217933 17 8 0.000411763 0.000000071 -0.000274336 18 1 0.000007651 -0.000004998 0.000059989 19 1 0.000007650 0.000004966 0.000059992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489446 RMS 0.000127811 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 = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035221381 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 19.53444 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740182 0.709760 -0.129655 2 6 0 0.740122 -0.709735 -0.130129 3 6 0 1.944167 -1.409204 -0.169172 4 6 0 3.152417 -0.697915 -0.203717 5 6 0 3.152476 0.697787 -0.203251 6 6 0 1.944285 1.409154 -0.168231 7 6 0 -0.605643 1.347795 -0.066263 8 6 0 -0.605756 -1.347700 -0.067164 9 1 0 1.949619 -2.497604 -0.169217 10 1 0 4.095601 -1.242545 -0.229497 11 1 0 4.095705 1.242356 -0.228667 12 1 0 1.949828 2.497553 -0.167549 13 1 0 -0.667184 2.094313 0.752424 14 1 0 -0.667360 -2.094760 0.751024 15 16 0 -1.745790 0.000019 0.160689 16 8 0 -2.220533 -0.000417 1.526692 17 8 0 -2.713021 0.000419 -0.915070 18 1 0 -0.823173 -1.933135 -0.984683 19 1 0 -0.823011 1.933862 -0.983390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419494 0.000000 3 C 2.437447 1.393020 0.000000 4 C 2.793906 2.413446 1.402496 0.000000 5 C 2.413446 2.793906 2.429112 1.395702 0.000000 6 C 1.393020 2.437447 2.818359 2.429112 1.402496 7 C 1.490756 2.459389 3.756749 4.280986 3.816377 8 C 2.459389 1.490756 2.552703 3.816377 4.280986 9 H 3.428044 2.158909 1.088414 2.164901 3.414462 10 H 3.883337 3.398970 2.158723 1.089441 2.157560 11 H 3.398970 3.883337 3.415176 2.157560 1.089441 12 H 2.158909 3.428044 3.906762 3.414462 2.164901 13 H 2.162344 3.259156 4.465773 4.827018 4.177727 14 H 3.259156 2.162344 2.852511 4.177727 4.827018 15 S 2.601555 2.601555 3.963647 4.961083 4.961083 16 O 3.466074 3.466074 4.712256 5.687655 5.687655 17 O 3.611738 3.611738 4.922682 5.949543 5.949543 18 H 3.187482 2.161218 2.932188 4.235681 4.830960 19 H 2.161218 3.187482 4.415463 4.830960 4.235681 6 7 8 9 10 6 C 0.000000 7 C 2.552703 0.000000 8 C 3.756749 2.695495 0.000000 9 H 3.906762 4.618123 2.804039 0.000000 10 H 3.415176 5.370122 4.705334 2.486774 0.000000 11 H 2.158723 4.705334 5.370122 4.312368 2.484901 12 H 1.088414 2.804039 4.618123 4.995158 4.312368 13 H 2.852511 1.109651 3.538779 5.364959 5.897705 14 H 4.465773 3.538779 1.109651 2.803160 4.936952 15 S 3.963647 1.779872 1.779872 4.472473 5.984820 16 O 4.712257 2.638760 2.638760 5.148031 6.672379 17 O 4.922682 2.641390 2.641390 5.341969 6.955021 18 H 4.415463 3.413989 1.109885 2.944823 5.024098 19 H 2.932188 1.109885 3.413989 5.290392 5.903445 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.936952 2.803160 0.000000 14 H 5.897705 5.364960 4.189074 0.000000 15 S 5.984820 4.472473 2.428911 2.428911 0.000000 16 O 6.672379 5.148031 2.720346 2.720346 1.446149 17 O 6.955021 5.341969 3.369032 3.369032 1.446649 18 H 5.903445 5.290392 4.388874 1.750165 2.429030 19 H 5.024098 2.944823 1.750165 4.388874 2.429030 16 17 18 19 16 O 0.000000 17 O 2.490933 0.000000 18 H 3.463382 2.704627 0.000000 19 H 3.463382 2.704627 3.866998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256121 0.6775397 0.6016493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0497460512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000109 0.000000 0.000435 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101353909420 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029970 0.000011344 0.000137606 2 6 0.000029969 -0.000011437 0.000137602 3 6 0.000015912 0.000019318 -0.000037235 4 6 -0.000005523 -0.000008564 -0.000223321 5 6 -0.000005523 0.000008715 -0.000223299 6 6 0.000015909 -0.000019295 -0.000037247 7 6 0.000020583 0.000015436 0.000285310 8 6 0.000020581 -0.000015626 0.000285300 9 1 0.000001212 0.000001732 -0.000003271 10 1 -0.000011003 0.000003271 -0.000031080 11 1 -0.000011005 -0.000003250 -0.000031077 12 1 0.000001211 -0.000001730 -0.000003267 13 1 0.000005473 -0.000032611 0.000018087 14 1 0.000005477 0.000032599 0.000018115 15 16 -0.000074188 -0.000000022 0.000041601 16 8 -0.000435792 0.000000099 -0.000209232 17 8 0.000382113 0.000000067 -0.000237862 18 1 0.000007311 -0.000002671 0.000056635 19 1 0.000007313 0.000002624 0.000056637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435792 RMS 0.000115709 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 = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039079969 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 19.77868 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740966 0.709728 -0.123601 2 6 0 0.740907 -0.709707 -0.124075 3 6 0 1.944733 -1.409164 -0.170809 4 6 0 3.152720 -0.697921 -0.213512 5 6 0 3.152778 0.697799 -0.213046 6 6 0 1.944851 1.409115 -0.169867 7 6 0 -0.604324 1.348132 -0.053770 8 6 0 -0.604437 -1.348045 -0.054670 9 1 0 1.950155 -2.497566 -0.170941 10 1 0 4.095703 -1.242548 -0.245826 11 1 0 4.095807 1.242370 -0.244995 12 1 0 1.950364 2.497517 -0.169271 13 1 0 -0.664683 2.087135 0.771866 14 1 0 -0.664858 -2.087595 0.770471 15 16 0 -1.746288 0.000019 0.161236 16 8 0 -2.235575 -0.000415 1.522145 17 8 0 -2.702032 0.000422 -0.924743 18 1 0 -0.821642 -1.942223 -0.966639 19 1 0 -0.821479 1.942937 -0.965341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419434 0.000000 3 C 2.437413 1.393062 0.000000 4 C 2.793942 2.413500 1.402470 0.000000 5 C 2.413500 2.793942 2.429084 1.395720 0.000000 6 C 1.393062 2.437413 2.818278 2.429084 1.402470 7 C 1.490719 2.459530 3.756869 4.281031 3.816297 8 C 2.459530 1.490719 2.552546 3.816297 4.281031 9 H 3.427989 2.158916 1.088416 2.164879 3.414445 10 H 3.883373 3.399030 2.158718 1.089441 2.157575 11 H 3.399030 3.883373 3.415151 2.157575 1.089441 12 H 2.158916 3.427989 3.906685 3.414445 2.164879 13 H 2.162166 3.255875 4.463384 4.827015 4.180110 14 H 3.255874 2.162166 2.855913 4.180110 4.827015 15 S 2.602162 2.602162 3.964805 4.962644 4.962644 16 O 3.474562 3.474562 4.725002 5.703748 5.703748 17 O 3.605438 3.605438 4.914039 5.938995 5.938995 18 H 3.191442 2.161150 2.927512 4.232144 4.830490 19 H 2.161150 3.191441 4.418121 4.830490 4.232144 6 7 8 9 10 6 C 0.000000 7 C 2.552546 0.000000 8 C 3.756869 2.696177 0.000000 9 H 3.906685 4.618277 2.803722 0.000000 10 H 3.415151 5.370174 4.705209 2.486776 0.000000 11 H 2.158718 4.705209 5.370174 4.312358 2.484918 12 H 1.088416 2.803722 4.618277 4.995083 4.312358 13 H 2.855913 1.109704 3.533731 5.361506 5.897777 14 H 4.463383 3.533731 1.109704 2.809381 4.940638 15 S 3.964805 1.779808 1.779808 4.473473 5.986529 16 O 4.725001 2.638762 2.638762 5.159713 6.689821 17 O 4.914039 2.641079 2.641079 5.333949 6.943710 18 H 4.418121 3.421548 1.109915 2.936732 5.018904 19 H 2.927512 1.109915 3.421548 5.294440 5.902856 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.940638 2.809381 0.000000 14 H 5.897776 5.361506 4.174730 0.000000 15 S 5.986529 4.473473 2.428743 2.428743 0.000000 16 O 6.689821 5.159713 2.718177 2.718177 1.446194 17 O 6.943711 5.333949 3.373966 3.373966 1.446651 18 H 5.902856 5.294441 4.391215 1.750219 2.428863 19 H 5.018904 2.936733 1.750219 4.391214 2.428863 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 3.458883 2.703978 0.000000 19 H 3.458883 2.703977 3.885161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259680 0.6772033 0.6013227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0302116869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000102 0.000000 0.000437 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101410825805 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.77D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027457 0.000011551 0.000122751 2 6 0.000027457 -0.000011637 0.000122740 3 6 0.000012727 0.000019102 -0.000033335 4 6 -0.000009251 -0.000008495 -0.000199278 5 6 -0.000009251 0.000008627 -0.000199290 6 6 0.000012727 -0.000019081 -0.000033350 7 6 0.000017119 0.000013834 0.000255709 8 6 0.000017118 -0.000014008 0.000255700 9 1 0.000000962 0.000001715 -0.000002914 10 1 -0.000011326 0.000003259 -0.000027641 11 1 -0.000011325 -0.000003239 -0.000027647 12 1 0.000000963 -0.000001713 -0.000002920 13 1 0.000004908 -0.000031374 0.000013777 14 1 0.000004910 0.000031363 0.000013791 15 16 -0.000067528 0.000000002 0.000037485 16 8 -0.000383307 0.000000071 -0.000199613 17 8 0.000351668 0.000000049 -0.000202453 18 1 0.000006987 -0.000000371 0.000053244 19 1 0.000006986 0.000000343 0.000053244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383307 RMS 0.000103793 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 = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043750483 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 20.02293 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741728 0.709699 -0.117556 2 6 0 0.741668 -0.709682 -0.118030 3 6 0 1.945222 -1.409127 -0.172446 4 6 0 3.152891 -0.697925 -0.223294 5 6 0 3.152950 0.697810 -0.222828 6 6 0 1.945340 1.409079 -0.171504 7 6 0 -0.603018 1.348433 -0.041254 8 6 0 -0.603131 -1.348355 -0.042156 9 1 0 1.950616 -2.497532 -0.172663 10 1 0 4.095629 -1.242551 -0.262127 11 1 0 4.095733 1.242383 -0.261297 12 1 0 1.950825 2.497484 -0.170995 13 1 0 -0.662199 2.079827 0.791279 14 1 0 -0.662374 -2.080300 0.789889 15 16 0 -1.746726 0.000019 0.161779 16 8 0 -2.250507 -0.000413 1.517436 17 8 0 -2.690868 0.000425 -0.934300 18 1 0 -0.820135 -1.951242 -0.948469 19 1 0 -0.819972 1.951945 -0.947165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419381 0.000000 3 C 2.437383 1.393100 0.000000 4 C 2.793975 2.413548 1.402447 0.000000 5 C 2.413548 2.793975 2.429059 1.395735 0.000000 6 C 1.393100 2.437383 2.818206 2.429059 1.402447 7 C 1.490686 2.459657 3.756977 4.281071 3.816225 8 C 2.459657 1.490686 2.552405 3.816225 4.281071 9 H 3.427941 2.158923 1.088418 2.164859 3.414431 10 H 3.883405 3.399083 2.158713 1.089440 2.157589 11 H 3.399083 3.883405 3.415128 2.157589 1.089440 12 H 2.158923 3.427941 3.906615 3.414431 2.164859 13 H 2.162000 3.252545 4.460965 4.827026 4.182552 14 H 3.252545 2.162000 2.859391 4.182552 4.827026 15 S 2.602706 2.602706 3.965839 4.964037 4.964037 16 O 3.482948 3.482948 4.737544 5.719561 5.719561 17 O 3.599008 3.599008 4.905160 5.928132 5.928132 18 H 3.195378 2.161095 2.922893 4.228667 4.830056 19 H 2.161095 3.195378 4.420780 4.830056 4.228667 6 7 8 9 10 6 C 0.000000 7 C 2.552405 0.000000 8 C 3.756977 2.696788 0.000000 9 H 3.906615 4.618415 2.803438 0.000000 10 H 3.415128 5.370220 4.705096 2.486778 0.000000 11 H 2.158713 4.705096 5.370220 4.312348 2.484933 12 H 1.088418 2.803438 4.618415 4.995016 4.312348 13 H 2.859391 1.109753 3.528531 5.358004 5.897863 14 H 4.460966 3.528531 1.109753 2.815724 4.944406 15 S 3.965839 1.779750 1.779750 4.474366 5.988054 16 O 4.737544 2.638773 2.638773 5.171216 6.706952 17 O 4.905160 2.640791 2.640791 5.325716 6.932053 18 H 4.420779 3.428999 1.109941 2.928715 5.013786 19 H 2.922893 1.109941 3.428999 5.298476 5.902306 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.944406 2.815725 0.000000 14 H 5.897864 5.358004 4.160127 0.000000 15 S 5.988054 4.474366 2.428594 2.428594 0.000000 16 O 6.706952 5.171217 2.716142 2.716142 1.446238 17 O 6.932053 5.325716 3.378911 3.378910 1.446649 18 H 5.902305 5.298476 4.393312 1.750267 2.428712 19 H 5.013786 2.928714 1.750267 4.393312 2.428712 16 17 18 19 16 O 0.000000 17 O 2.490970 0.000000 18 H 3.454329 2.703488 0.000000 19 H 3.454329 2.703488 3.903187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262836 0.6769032 0.6010314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0127738887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000096 0.000000 0.000440 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101461429724 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025078 0.000011735 0.000108119 2 6 0.000025076 -0.000011807 0.000108113 3 6 0.000009930 0.000018904 -0.000029459 4 6 -0.000012352 -0.000008430 -0.000175582 5 6 -0.000012352 0.000008550 -0.000175563 6 6 0.000009926 -0.000018886 -0.000029468 7 6 0.000013738 0.000012390 0.000226276 8 6 0.000013736 -0.000012541 0.000226264 9 1 0.000000743 0.000001699 -0.000002573 10 1 -0.000011580 0.000003248 -0.000024259 11 1 -0.000011582 -0.000003231 -0.000024258 12 1 0.000000742 -0.000001698 -0.000002571 13 1 0.000004350 -0.000030074 0.000009507 14 1 0.000004354 0.000030068 0.000009535 15 16 -0.000061636 -0.000000020 0.000033450 16 8 -0.000331946 0.000000087 -0.000189095 17 8 0.000320429 0.000000047 -0.000168066 18 1 0.000006672 0.000001866 0.000049815 19 1 0.000006673 -0.000001907 0.000049814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331946 RMS 0.000092062 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049521056 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 20.26717 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742467 0.709673 -0.111518 2 6 0 0.742407 -0.709660 -0.111992 3 6 0 1.945634 -1.409095 -0.174083 4 6 0 3.152931 -0.697929 -0.233062 5 6 0 3.152989 0.697820 -0.232595 6 6 0 1.945752 1.409048 -0.173141 7 6 0 -0.601724 1.348698 -0.028720 8 6 0 -0.601837 -1.348629 -0.029621 9 1 0 1.951002 -2.497502 -0.174386 10 1 0 4.095379 -1.242552 -0.278404 11 1 0 4.095483 1.242395 -0.277573 12 1 0 1.951211 2.497455 -0.172716 13 1 0 -0.659736 2.072392 0.810657 14 1 0 -0.659909 -2.072877 0.809272 15 16 0 -1.747107 0.000019 0.162317 16 8 0 -2.265328 -0.000410 1.512567 17 8 0 -2.679531 0.000427 -0.943740 18 1 0 -0.818652 -1.960189 -0.930178 19 1 0 -0.818488 1.960878 -0.928868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419333 0.000000 3 C 2.437356 1.393133 0.000000 4 C 2.794003 2.413591 1.402427 0.000000 5 C 2.413591 2.794003 2.429037 1.395749 0.000000 6 C 1.393133 2.437356 2.818143 2.429037 1.402427 7 C 1.490657 2.459769 3.757072 4.281106 3.816160 8 C 2.459769 1.490657 2.552280 3.816160 4.281106 9 H 3.427897 2.158928 1.088421 2.164842 3.414418 10 H 3.883434 3.399131 2.158709 1.089440 2.157601 11 H 3.399131 3.883434 3.415107 2.157601 1.089440 12 H 2.158928 3.427897 3.906553 3.414418 2.164842 13 H 2.161846 3.249169 4.458521 4.827054 4.185056 14 H 3.249169 2.161846 2.862945 4.185056 4.827054 15 S 2.603185 2.603185 3.966750 4.965262 4.965262 16 O 3.491231 3.491231 4.749882 5.735092 5.735092 17 O 3.592449 3.592449 4.896048 5.916957 5.916957 18 H 3.199290 2.161054 2.918333 4.225251 4.829656 19 H 2.161054 3.199290 4.423437 4.829655 4.225251 6 7 8 9 10 6 C 0.000000 7 C 2.552280 0.000000 8 C 3.757072 2.697327 0.000000 9 H 3.906553 4.618537 2.803186 0.000000 10 H 3.415107 5.370261 4.704996 2.486780 0.000000 11 H 2.158709 4.704996 5.370261 4.312340 2.484947 12 H 1.088421 2.803186 4.618537 4.994957 4.312340 13 H 2.862945 1.109798 3.523180 5.354455 5.897968 14 H 4.458521 3.523180 1.109798 2.822188 4.948257 15 S 3.966750 1.779700 1.779700 4.475152 5.989396 16 O 4.749882 2.638795 2.638795 5.182539 6.723770 17 O 4.896048 2.640526 2.640526 5.317273 6.920050 18 H 4.423437 3.436338 1.109962 2.920772 5.008744 19 H 2.918333 1.109962 3.436338 5.302497 5.901793 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.948257 2.822188 0.000000 14 H 5.897968 5.354455 4.145269 0.000000 15 S 5.989396 4.475152 2.428466 2.428466 0.000000 16 O 6.723770 5.182538 2.714242 2.714242 1.446280 17 O 6.920050 5.317273 3.383861 3.383861 1.446644 18 H 5.901793 5.302497 4.395163 1.750309 2.428577 19 H 5.008744 2.920773 1.750309 4.395163 2.428577 16 17 18 19 16 O 0.000000 17 O 2.490985 0.000000 18 H 3.449725 2.703159 0.000000 19 H 3.449725 2.703159 3.921067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265599 0.6766394 0.6007752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9974342343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000090 0.000000 0.000443 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101505784728 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022836 0.000011913 0.000093693 2 6 0.000022836 -0.000011979 0.000093684 3 6 0.000007487 0.000018731 -0.000025592 4 6 -0.000014828 -0.000008366 -0.000152146 5 6 -0.000014828 0.000008467 -0.000152153 6 6 0.000007488 -0.000018714 -0.000025612 7 6 0.000010451 0.000011120 0.000196984 8 6 0.000010451 -0.000011254 0.000196980 9 1 0.000000551 0.000001686 -0.000002237 10 1 -0.000011772 0.000003239 -0.000020909 11 1 -0.000011771 -0.000003223 -0.000020912 12 1 0.000000553 -0.000001685 -0.000002239 13 1 0.000003807 -0.000028719 0.000005309 14 1 0.000003808 0.000028714 0.000005321 15 16 -0.000056429 0.000000005 0.000029401 16 8 -0.000281714 0.000000060 -0.000177545 17 8 0.000288347 0.000000030 -0.000134716 18 1 0.000006366 0.000004070 0.000046346 19 1 0.000006364 -0.000004095 0.000046344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288347 RMS 0.000080516 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 = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.056836274 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 20.51142 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743183 0.709650 -0.105487 2 6 0 0.743123 -0.709642 -0.105961 3 6 0 1.945970 -1.409067 -0.175719 4 6 0 3.152840 -0.697932 -0.242816 5 6 0 3.152898 0.697830 -0.242350 6 6 0 1.946087 1.409021 -0.174778 7 6 0 -0.600443 1.348928 -0.016169 8 6 0 -0.600556 -1.348866 -0.017071 9 1 0 1.951313 -2.497476 -0.176106 10 1 0 4.094954 -1.242552 -0.294655 11 1 0 4.095058 1.242406 -0.293825 12 1 0 1.951522 2.497429 -0.174437 13 1 0 -0.657293 2.064830 0.829994 14 1 0 -0.657466 -2.065329 0.828614 15 16 0 -1.747428 0.000019 0.162851 16 8 0 -2.280033 -0.000408 1.507536 17 8 0 -2.668023 0.000430 -0.953061 18 1 0 -0.817192 -1.969057 -0.911769 19 1 0 -0.817027 1.969735 -0.910453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419292 0.000000 3 C 2.437333 1.393162 0.000000 4 C 2.794028 2.413628 1.402409 0.000000 5 C 2.413628 2.794028 2.429018 1.395762 0.000000 6 C 1.393162 2.437333 2.818087 2.429018 1.402409 7 C 1.490632 2.459866 3.757154 4.281137 3.816104 8 C 2.459866 1.490632 2.552172 3.816104 4.281137 9 H 3.427860 2.158933 1.088422 2.164827 3.414406 10 H 3.883458 3.399172 2.158705 1.089439 2.157611 11 H 3.399172 3.883458 3.415089 2.157611 1.089439 12 H 2.158933 3.427860 3.906500 3.414406 2.164827 13 H 2.161705 3.245747 4.456051 4.827099 4.187621 14 H 3.245747 2.161705 2.866574 4.187621 4.827100 15 S 2.603599 2.603599 3.967536 4.966319 4.966319 16 O 3.499409 3.499408 4.762013 5.750337 5.750337 17 O 3.585763 3.585763 4.886703 5.905472 5.905472 18 H 3.203176 2.161027 2.913833 4.221896 4.829288 19 H 2.161027 3.203176 4.426091 4.829288 4.221897 6 7 8 9 10 6 C 0.000000 7 C 2.552172 0.000000 8 C 3.757154 2.697794 0.000000 9 H 3.906500 4.618642 2.802968 0.000000 10 H 3.415089 5.370295 4.704909 2.486782 0.000000 11 H 2.158705 4.704909 5.370295 4.312333 2.484958 12 H 1.088422 2.802968 4.618642 4.994905 4.312333 13 H 2.866574 1.109838 3.517678 5.350860 5.898090 14 H 4.456052 3.517679 1.109838 2.828771 4.952191 15 S 3.967536 1.779657 1.779657 4.475831 5.990553 16 O 4.762013 2.638827 2.638827 5.193678 6.740273 17 O 4.886703 2.640284 2.640284 5.308621 6.907703 18 H 4.426091 3.443560 1.109979 2.912911 5.003780 19 H 2.913833 1.109979 3.443560 5.306500 5.901318 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952191 2.828771 0.000000 14 H 5.898090 5.350860 4.130160 0.000000 15 S 5.990553 4.475831 2.428357 2.428357 0.000000 16 O 6.740273 5.193678 2.712482 2.712482 1.446321 17 O 6.907703 5.308621 3.388815 3.388815 1.446635 18 H 5.901318 5.306500 4.396766 1.750347 2.428458 19 H 5.003780 2.912911 1.750347 4.396766 2.428458 16 17 18 19 16 O 0.000000 17 O 2.490998 0.000000 18 H 3.445072 2.702991 0.000000 19 H 3.445072 2.702991 3.938792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5267972 0.6764116 0.6005541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9841865289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000083 0.000000 0.000445 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101543946796 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020714 0.000012057 0.000079428 2 6 0.000020712 -0.000012110 0.000079418 3 6 0.000005431 0.000018579 -0.000021760 4 6 -0.000016707 -0.000008318 -0.000128991 5 6 -0.000016705 0.000008407 -0.000128975 6 6 0.000005426 -0.000018565 -0.000021760 7 6 0.000007237 0.000010006 0.000167831 8 6 0.000007236 -0.000010118 0.000167824 9 1 0.000000392 0.000001674 -0.000001900 10 1 -0.000011895 0.000003230 -0.000017604 11 1 -0.000011897 -0.000003217 -0.000017606 12 1 0.000000391 -0.000001673 -0.000001900 13 1 0.000003268 -0.000027306 0.000001148 14 1 0.000003271 0.000027307 0.000001173 15 16 -0.000052007 -0.000000018 0.000025518 16 8 -0.000232478 0.000000077 -0.000165195 17 8 0.000255473 0.000000026 -0.000102317 18 1 0.000006069 0.000006212 0.000042837 19 1 0.000006070 -0.000006249 0.000042833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255473 RMS 0.000069177 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 = 0.000000015 at pt 38 Maximum DWI gradient std dev = 0.066465247 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 20.75567 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001436 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697516 0.732992 -0.667091 2 6 0 0.697378 -0.732485 -0.667491 3 6 0 1.846235 -1.414279 -0.077855 4 6 0 2.895851 -0.725438 0.426558 5 6 0 2.896008 0.724918 0.426924 6 6 0 1.846537 1.414241 -0.077130 7 6 0 -0.428979 1.422479 -1.023504 8 6 0 -0.429265 -1.421551 -1.024313 9 1 0 1.828104 -2.504157 -0.078424 10 1 0 3.763359 -1.231878 0.848578 11 1 0 3.763631 1.230956 0.849188 12 1 0 1.828645 2.504123 -0.077156 13 1 0 -0.543201 2.476535 -0.798419 14 1 0 -0.543706 -2.475708 -0.799806 15 16 0 -1.775542 -0.000055 0.359501 16 8 0 -1.377494 -0.000801 1.724475 17 8 0 -3.083997 0.000170 -0.202606 18 1 0 -1.142253 -1.088469 -1.772946 19 1 0 -1.142152 1.089916 -1.772181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465477 0.000000 3 C 2.505500 1.460269 0.000000 4 C 2.855830 2.455662 1.353007 0.000000 5 C 2.455667 2.855826 2.435773 1.450356 0.000000 6 C 1.460275 2.505498 2.828519 2.435772 1.353006 7 C 1.367996 2.457498 3.757399 4.215533 3.694032 8 C 2.457499 1.368013 2.464495 3.694049 4.215550 9 H 3.479065 2.182742 1.090029 2.135165 3.438418 10 H 3.944282 3.456602 2.137034 1.089566 2.181546 11 H 3.456607 3.944277 3.396039 2.181545 1.089565 12 H 2.182746 3.479064 3.918441 3.438418 2.135165 13 H 2.143960 3.442961 4.622450 4.855953 4.049418 14 H 3.442964 2.143974 2.712870 4.049440 4.855976 15 S 2.776197 2.776058 3.912618 4.727852 4.727951 16 O 3.250186 3.249916 3.954585 4.524507 4.524724 17 O 3.879770 3.879651 5.130635 6.056478 6.056569 18 H 2.815207 2.175546 3.451167 4.612580 4.943213 19 H 2.175545 2.815201 4.251140 4.943220 4.612594 6 7 8 9 10 6 C 0.000000 7 C 2.464481 0.000000 8 C 3.757412 2.844030 0.000000 9 H 3.918441 4.626669 2.676276 0.000000 10 H 3.396040 5.303396 4.595846 2.494642 0.000000 11 H 2.137033 4.595829 5.303412 4.307876 2.462834 12 H 1.090029 2.676265 4.626681 5.008279 4.307877 13 H 2.712854 1.083856 3.906287 5.563161 5.917042 14 H 4.622469 3.906285 1.083857 2.479250 4.776515 15 S 3.912843 2.397819 2.397510 4.410053 5.695263 16 O 3.955060 3.236788 3.236279 4.448943 5.358276 17 O 5.130839 3.121851 3.121553 5.515052 7.036279 18 H 4.251143 2.715747 1.086162 3.701162 5.563991 19 H 3.451180 1.086154 2.715692 4.960704 6.026869 11 12 13 14 15 11 H 0.000000 12 H 2.494642 0.000000 13 H 4.776493 2.479241 0.000000 14 H 5.917068 5.563181 4.952243 0.000000 15 S 5.695404 4.410413 2.998823 2.998378 0.000000 16 O 5.358594 4.449702 3.632937 3.632129 1.421829 17 O 7.036414 5.515394 3.597641 3.597179 1.424085 18 H 6.026859 4.960711 3.744038 1.797135 2.476496 19 H 5.564007 3.701179 1.797127 3.743972 2.476548 16 17 18 19 16 O 0.000000 17 O 2.574062 0.000000 18 H 3.670193 2.724237 0.000000 19 H 3.670375 2.724312 2.178385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9894813 0.6992214 0.6531791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4116983291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= -0.014221 0.000014 -0.026968 Rot= 0.999997 0.000010 0.002392 -0.000001 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.375939493642E-02 A.U. after 19 cycles NFock= 18 Conv=0.83D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.24D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.55D-06 Max=6.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.71D-08 Max=8.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=2.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102472 0.000178851 -0.000167414 2 6 0.000098225 -0.000181959 -0.000170002 3 6 0.000009748 -0.000136087 0.000096120 4 6 0.000049060 0.000002377 0.000111886 5 6 0.000048545 -0.000002435 0.000111349 6 6 0.000010338 0.000135914 0.000096712 7 6 0.001562528 0.001530697 -0.002379309 8 6 0.001568426 -0.001528700 -0.002382056 9 1 0.000014434 -0.000011127 0.000024318 10 1 0.000001163 0.000009035 0.000013227 11 1 0.000001519 -0.000008805 0.000013395 12 1 0.000014326 0.000010857 0.000024395 13 1 0.000253927 0.000142538 -0.000372435 14 1 0.000254917 -0.000142795 -0.000373160 15 16 -0.003954367 -0.000000297 0.004271077 16 8 0.000250859 0.000001375 0.000985887 17 8 -0.000437186 0.000000933 -0.000397534 18 1 0.000075929 -0.000104699 0.000246849 19 1 0.000075137 0.000104327 0.000246697 ------------------------------------------------------------------- Cartesian Forces: Max 0.004271077 RMS 0.001000115 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 = 0.000001887 at pt 9 Maximum DWI gradient std dev = 0.048751287 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.24421 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696185 0.735170 -0.668687 2 6 0 0.696048 -0.734665 -0.669095 3 6 0 1.847243 -1.414834 -0.076815 4 6 0 2.895663 -0.726234 0.427004 5 6 0 2.895821 0.725714 0.427369 6 6 0 1.847543 1.414794 -0.076087 7 6 0 -0.417451 1.430776 -1.036495 8 6 0 -0.417719 -1.429855 -1.037329 9 1 0 1.828972 -2.504808 -0.077015 10 1 0 3.763605 -1.231525 0.849543 11 1 0 3.763878 1.230604 0.850150 12 1 0 1.829508 2.504771 -0.075743 13 1 0 -0.526822 2.487272 -0.821335 14 1 0 -0.527294 -2.486452 -0.822762 15 16 0 -1.784053 -0.000056 0.368739 16 8 0 -1.376497 -0.000793 1.728910 17 8 0 -3.086039 0.000174 -0.204292 18 1 0 -1.147761 -1.087857 -1.764557 19 1 0 -1.147666 1.089295 -1.763785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469835 0.000000 3 C 2.509535 1.462421 0.000000 4 C 2.859011 2.457602 1.351735 0.000000 5 C 2.457605 2.859010 2.436322 1.451949 0.000000 6 C 1.462425 2.509536 2.829628 2.436320 1.351734 7 C 1.363575 2.462519 3.761293 4.215596 3.690228 8 C 2.462521 1.363584 2.460257 3.690237 4.215609 9 H 3.482921 2.183457 1.090127 2.134289 3.439309 10 H 3.947401 3.458762 2.136395 1.089579 2.182216 11 H 3.458766 3.947400 3.395747 2.182216 1.089578 12 H 2.183459 3.482922 3.919646 3.439308 2.134288 13 H 2.142174 3.449561 4.627843 4.857816 4.046830 14 H 3.449564 2.142181 2.709839 4.046840 4.857835 15 S 2.787183 2.787050 3.922553 4.736081 4.736179 16 O 3.253633 3.253374 3.956344 4.524663 4.524878 17 O 3.880863 3.880749 5.133787 6.058627 6.058716 18 H 2.815048 2.173572 3.453323 4.613349 4.944101 19 H 2.173575 2.815041 4.252765 4.944108 4.613364 6 7 8 9 10 6 C 0.000000 7 C 2.460251 0.000000 8 C 3.761306 2.860631 0.000000 9 H 3.919646 4.632046 2.669335 0.000000 10 H 3.395746 5.303416 4.591632 2.494507 0.000000 11 H 2.136395 4.591625 5.303430 4.307760 2.462129 12 H 1.090127 2.669333 4.632058 5.009580 4.307760 13 H 2.709836 1.083716 3.924595 5.569977 5.918534 14 H 4.627860 3.924593 1.083718 2.471531 4.773181 15 S 3.922774 2.426842 2.426566 4.418872 5.702999 16 O 3.956809 3.258317 3.257845 4.450449 5.358045 17 O 5.133986 3.140150 3.139883 5.518013 7.038840 18 H 4.252768 2.721569 1.085719 3.703579 5.565580 19 H 3.453338 1.085713 2.721521 4.962171 6.027957 11 12 13 14 15 11 H 0.000000 12 H 2.494508 0.000000 13 H 4.773174 2.471539 0.000000 14 H 5.918556 5.569997 4.973725 0.000000 15 S 5.703141 4.419224 3.030463 3.030063 0.000000 16 O 5.358360 4.451191 3.662809 3.662059 1.419918 17 O 7.038975 5.518345 3.621600 3.621186 1.422509 18 H 6.027948 4.962177 3.749237 1.796671 2.477727 19 H 5.565599 3.703596 1.796663 3.749180 2.477767 16 17 18 19 16 O 0.000000 17 O 2.580660 0.000000 18 H 3.665835 2.715724 0.000000 19 H 3.666002 2.715785 2.177151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9741168 0.6971964 0.6516950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1045407308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000252 0.000000 -0.000259 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.316729771578E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.60D-04 Max=5.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.37D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.66D-08 Max=4.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.39D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045643 0.000354091 -0.000336763 2 6 -0.000045199 -0.000354382 -0.000337731 3 6 0.000141134 -0.000160776 0.000194199 4 6 0.000026164 -0.000081420 0.000165690 5 6 0.000026052 0.000081327 0.000165617 6 6 0.000140735 0.000160442 0.000194465 7 6 0.002763312 0.002297655 -0.003695014 8 6 0.002765467 -0.002297549 -0.003699831 9 1 0.000020952 -0.000013914 0.000036248 10 1 0.000002303 0.000010786 0.000025168 11 1 0.000002297 -0.000010782 0.000025120 12 1 0.000020902 0.000013876 0.000036270 13 1 0.000411700 0.000220085 -0.000591451 14 1 0.000411940 -0.000219872 -0.000591936 15 16 -0.006293700 -0.000000592 0.006866934 16 8 0.000343732 0.000000555 0.001661408 17 8 -0.000720570 0.000000718 -0.000610549 18 1 0.000014270 -0.000085067 0.000246060 19 1 0.000014153 0.000084819 0.000246098 ------------------------------------------------------------------- Cartesian Forces: Max 0.006866934 RMS 0.001598880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003084 at pt 14 Maximum DWI gradient std dev = 0.029116157 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 0.48837 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695232 0.736976 -0.670183 2 6 0 0.695096 -0.736472 -0.670594 3 6 0 1.848163 -1.415278 -0.075935 4 6 0 2.895566 -0.726856 0.427541 5 6 0 2.895723 0.726336 0.427907 6 6 0 1.848462 1.415236 -0.075206 7 6 0 -0.406313 1.438676 -1.049692 8 6 0 -0.406573 -1.437754 -1.050542 9 1 0 1.829772 -2.505330 -0.075554 10 1 0 3.763738 -1.231211 0.850736 11 1 0 3.764011 1.230289 0.851342 12 1 0 1.830306 2.505291 -0.074282 13 1 0 -0.509363 2.497913 -0.845901 14 1 0 -0.509828 -2.497087 -0.847345 15 16 0 -1.792637 -0.000057 0.378146 16 8 0 -1.375647 -0.000793 1.733597 17 8 0 -3.088066 0.000176 -0.205922 18 1 0 -1.151765 -1.088193 -1.757940 19 1 0 -1.151670 1.089629 -1.757163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473448 0.000000 3 C 2.512883 1.464227 0.000000 4 C 2.861690 2.459280 1.350728 0.000000 5 C 2.459283 2.861690 2.436749 1.453191 0.000000 6 C 1.464231 2.512884 2.830515 2.436748 1.350727 7 C 1.360078 2.467405 3.765093 4.215940 3.687028 8 C 2.467408 1.360086 2.456461 3.687035 4.215953 9 H 3.486160 2.184129 1.090206 2.133539 3.439968 10 H 3.950023 3.460603 2.135890 1.089583 2.182710 11 H 3.460607 3.950022 3.395489 2.182709 1.089583 12 H 2.184131 3.486161 3.920610 3.439967 2.133539 13 H 2.140753 3.455822 4.632909 4.859458 4.044216 14 H 3.455824 2.140759 2.706567 4.044226 4.859475 15 S 2.798518 2.798388 3.932489 4.744462 4.744559 16 O 3.257454 3.257198 3.958299 4.525065 4.525279 17 O 3.882237 3.882124 5.136805 6.060834 6.060923 18 H 2.815290 2.171849 3.454808 4.613869 4.944957 19 H 2.171851 2.815284 4.254420 4.944964 4.613882 6 7 8 9 10 6 C 0.000000 7 C 2.456457 0.000000 8 C 3.765105 2.876430 0.000000 9 H 3.920611 4.637263 2.662998 0.000000 10 H 3.395488 5.303702 4.587921 2.494317 0.000000 11 H 2.135890 4.587914 5.303715 4.307582 2.461500 12 H 1.090206 2.662998 4.637275 5.010621 4.307582 13 H 2.706565 1.083574 3.942324 5.576507 5.919825 14 H 4.632926 3.942321 1.083576 2.463627 4.769621 15 S 3.932706 2.455721 2.455462 4.427650 5.710725 16 O 3.958761 3.279996 3.279541 4.452016 5.357859 17 O 5.137002 3.158010 3.157757 5.520841 7.041311 18 H 4.254423 2.728073 1.085318 3.705167 5.566670 19 H 3.454821 1.085314 2.728030 4.963923 6.028986 11 12 13 14 15 11 H 0.000000 12 H 2.494318 0.000000 13 H 4.769615 2.463636 0.000000 14 H 5.919845 5.576526 4.995001 0.000000 15 S 5.710867 4.427999 3.063485 3.063101 0.000000 16 O 5.358174 4.452754 3.694291 3.693561 1.418142 17 O 7.041445 5.521170 3.646639 3.646239 1.421011 18 H 6.028978 4.963928 3.755617 1.796176 2.481456 19 H 5.566687 3.705181 1.796169 3.755564 2.481491 16 17 18 19 16 O 0.000000 17 O 2.587298 0.000000 18 H 3.663795 2.709718 0.000000 19 H 3.663958 2.709776 2.177822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9589038 0.6950850 0.6502220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7924113124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000302 0.000000 -0.000327 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236366945944E-02 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.51D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081547 0.000412438 -0.000430586 2 6 -0.000081228 -0.000412616 -0.000431553 3 6 0.000210403 -0.000146835 0.000221292 4 6 0.000028477 -0.000104223 0.000217354 5 6 0.000028362 0.000104123 0.000217297 6 6 0.000210032 0.000146485 0.000221449 7 6 0.003412185 0.002606821 -0.004507621 8 6 0.003414213 -0.002606030 -0.004512416 9 1 0.000023043 -0.000012927 0.000043189 10 1 0.000000791 0.000010493 0.000036696 11 1 0.000000784 -0.000010490 0.000036654 12 1 0.000022997 0.000012883 0.000043202 13 1 0.000516460 0.000253521 -0.000741080 14 1 0.000516634 -0.000253305 -0.000741515 15 16 -0.007694316 -0.000000777 0.008457761 16 8 0.000339350 -0.000000009 0.002133079 17 8 -0.000881334 0.000000566 -0.000697328 18 1 0.000007372 -0.000090222 0.000217002 19 1 0.000007324 0.000090103 0.000217123 ------------------------------------------------------------------- Cartesian Forces: Max 0.008457761 RMS 0.001951985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002202 at pt 67 Maximum DWI gradient std dev = 0.016240048 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.73257 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694606 0.738473 -0.671637 2 6 0 0.694471 -0.737969 -0.672050 3 6 0 1.849029 -1.415612 -0.075189 4 6 0 2.895546 -0.727342 0.428174 5 6 0 2.895704 0.726822 0.428539 6 6 0 1.849326 1.415569 -0.074461 7 6 0 -0.395480 1.446068 -1.063096 8 6 0 -0.395735 -1.445143 -1.063959 9 1 0 1.830513 -2.505725 -0.074082 10 1 0 3.763770 -1.230943 0.852153 11 1 0 3.764042 1.230021 0.852758 12 1 0 1.831045 2.505685 -0.072809 13 1 0 -0.491152 2.508175 -0.871738 14 1 0 -0.491612 -2.507340 -0.873198 15 16 0 -1.801281 -0.000058 0.387697 16 8 0 -1.374994 -0.000793 1.738531 17 8 0 -3.090090 0.000177 -0.207433 18 1 0 -1.154388 -1.089228 -1.753031 19 1 0 -1.154294 1.090663 -1.752249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476442 0.000000 3 C 2.515656 1.465758 0.000000 4 C 2.863972 2.460760 1.349922 0.000000 5 C 2.460762 2.863972 2.437067 1.454164 0.000000 6 C 1.465761 2.515657 2.831182 2.437065 1.349921 7 C 1.357284 2.472029 3.768686 4.216450 3.684315 8 C 2.472032 1.357290 2.453060 3.684322 4.216461 9 H 3.488865 2.184746 1.090270 2.132886 3.440438 10 H 3.952253 3.462198 2.135486 1.089580 2.183078 11 H 3.462201 3.952252 3.395252 2.183078 1.089580 12 H 2.184748 3.488865 3.921339 3.440437 2.132886 13 H 2.139604 3.461651 4.637569 4.860871 4.041625 14 H 3.461653 2.139609 2.703200 4.041634 4.860888 15 S 2.810172 2.810046 3.942439 4.752975 4.753071 16 O 3.261697 3.261444 3.960507 4.525751 4.525965 17 O 3.883876 3.883765 5.139732 6.063095 6.063184 18 H 2.815792 2.170296 3.455748 4.614173 4.945759 19 H 2.170297 2.815787 4.256042 4.945765 4.614184 6 7 8 9 10 6 C 0.000000 7 C 2.453056 0.000000 8 C 3.768698 2.891211 0.000000 9 H 3.921339 4.642183 2.657229 0.000000 10 H 3.395252 5.304142 4.584631 2.494086 0.000000 11 H 2.135486 4.584626 5.304154 4.307362 2.460964 12 H 1.090270 2.657230 4.642194 5.011410 4.307362 13 H 2.703197 1.083440 3.959139 5.582613 5.920909 14 H 4.637585 3.959133 1.083441 2.455779 4.765952 15 S 3.942654 2.484423 2.484178 4.436388 5.718443 16 O 3.960967 3.301813 3.301370 4.453709 5.357782 17 O 5.139927 3.175482 3.175239 5.523555 7.043705 18 H 4.256044 2.734900 1.084920 3.706072 5.567347 19 H 3.455759 1.084916 2.734861 4.965815 6.029935 11 12 13 14 15 11 H 0.000000 12 H 2.494087 0.000000 13 H 4.765946 2.455787 0.000000 14 H 5.920928 5.582631 5.015515 0.000000 15 S 5.718584 4.436734 3.097394 3.097023 0.000000 16 O 5.358096 4.454444 3.726876 3.726160 1.416500 17 O 7.043838 5.523881 3.672307 3.671917 1.419580 18 H 6.029926 4.965819 3.762694 1.795667 2.487464 19 H 5.567361 3.706083 1.795660 3.762645 2.487495 16 17 18 19 16 O 0.000000 17 O 2.593903 0.000000 18 H 3.663927 2.706033 0.000000 19 H 3.664086 2.706090 2.179891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9439037 0.6928883 0.6487664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4776876045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144422220922E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.95D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.46D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047904 0.000396278 -0.000487588 2 6 -0.000047632 -0.000396365 -0.000488464 3 6 0.000242606 -0.000113239 0.000211138 4 6 0.000040960 -0.000096315 0.000264807 5 6 0.000040861 0.000096194 0.000264748 6 6 0.000242299 0.000112913 0.000211220 7 6 0.003700215 0.002622097 -0.004951116 8 6 0.003702028 -0.002620830 -0.004955679 9 1 0.000022698 -0.000010005 0.000046242 10 1 -0.000001737 0.000009230 0.000046819 11 1 -0.000001743 -0.000009233 0.000046782 12 1 0.000022661 0.000009962 0.000046246 13 1 0.000578170 0.000255306 -0.000832988 14 1 0.000578324 -0.000255027 -0.000833405 15 16 -0.008413197 -0.000000903 0.009326456 16 8 0.000258258 -0.000000416 0.002444006 17 8 -0.000959422 0.000000419 -0.000690193 18 1 0.000021296 -0.000097095 0.000165415 19 1 0.000021260 0.000097028 0.000165552 ------------------------------------------------------------------- Cartesian Forces: Max 0.009326456 RMS 0.002131122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001566 at pt 45 Maximum DWI gradient std dev = 0.011017748 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.97678 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694283 0.739705 -0.673109 2 6 0 0.694149 -0.739200 -0.673525 3 6 0 1.849861 -1.415839 -0.074561 4 6 0 2.895590 -0.727721 0.428908 5 6 0 2.895747 0.727201 0.429273 6 6 0 1.850157 1.415795 -0.073832 7 6 0 -0.384896 1.452873 -1.076711 8 6 0 -0.385146 -1.451945 -1.077586 9 1 0 1.831196 -2.506000 -0.072622 10 1 0 3.763704 -1.230723 0.853799 11 1 0 3.763976 1.229801 0.854402 12 1 0 1.831727 2.505958 -0.071349 13 1 0 -0.472439 2.517850 -0.898582 14 1 0 -0.472895 -2.517005 -0.900056 15 16 0 -1.809964 -0.000059 0.397379 16 8 0 -1.374598 -0.000794 1.743717 17 8 0 -3.092109 0.000178 -0.208784 18 1 0 -1.155750 -1.090692 -1.749794 19 1 0 -1.155656 1.092127 -1.749007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478905 0.000000 3 C 2.517933 1.467061 0.000000 4 C 2.865926 2.462080 1.349273 0.000000 5 C 2.462082 2.865926 2.437282 1.454922 0.000000 6 C 1.467064 2.517934 2.831633 2.437281 1.349272 7 C 1.355039 2.476304 3.771995 4.217045 3.682011 8 C 2.476307 1.355044 2.450024 3.682017 4.217055 9 H 3.491096 2.185301 1.090322 2.132309 3.440749 10 H 3.954159 3.463594 2.135161 1.089570 2.183354 11 H 3.463596 3.954158 3.395028 2.183353 1.089570 12 H 2.185302 3.491096 3.921840 3.440748 2.132309 13 H 2.138663 3.466980 4.641766 4.862056 4.039097 14 H 3.466983 2.138667 2.699853 4.039106 4.862071 15 S 2.822135 2.822011 3.952401 4.761588 4.761684 16 O 3.266444 3.266193 3.963032 4.526771 4.526985 17 O 3.885777 3.885667 5.142585 6.065396 6.065484 18 H 2.816421 2.168877 3.456273 4.614310 4.946484 19 H 2.168878 2.816416 4.257558 4.946490 4.614320 6 7 8 9 10 6 C 0.000000 7 C 2.450021 0.000000 8 C 3.772006 2.904819 0.000000 9 H 3.921840 4.646712 2.652009 0.000000 10 H 3.395028 5.304661 4.581717 2.493827 0.000000 11 H 2.135162 4.581713 5.304672 4.307113 2.460524 12 H 1.090322 2.652010 4.646723 5.011958 4.307112 13 H 2.699850 1.083313 3.974787 5.588202 5.921785 14 H 4.641781 3.974781 1.083314 2.448184 4.762279 15 S 3.952615 2.512920 2.512688 4.445074 5.726135 16 O 3.963490 3.323774 3.323342 4.455587 5.357875 17 O 5.142779 3.192589 3.192355 5.526155 7.046018 18 H 4.257559 2.741712 1.084527 3.706460 5.567705 19 H 3.456282 1.084524 2.741678 4.967703 6.030782 11 12 13 14 15 11 H 0.000000 12 H 2.493828 0.000000 13 H 4.762272 2.448191 0.000000 14 H 5.921804 5.588220 5.034855 0.000000 15 S 5.726275 4.445418 3.131828 3.131470 0.000000 16 O 5.358189 4.456321 3.760213 3.759510 1.414981 17 O 7.046151 5.526480 3.698265 3.697884 1.418214 18 H 6.030774 4.967705 3.770020 1.795192 2.495562 19 H 5.567717 3.706469 1.795186 3.769976 2.495588 16 17 18 19 16 O 0.000000 17 O 2.600405 0.000000 18 H 3.666114 2.704477 0.000000 19 H 3.666270 2.704532 2.182820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291512 0.6906075 0.6473340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1620069853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000377 0.000000 -0.000441 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474929163829E-03 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.99D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018070 0.000349019 -0.000533180 2 6 0.000018302 -0.000349032 -0.000533956 3 6 0.000255928 -0.000073954 0.000185329 4 6 0.000054128 -0.000078573 0.000306705 5 6 0.000054057 0.000078424 0.000306641 6 6 0.000255692 0.000073670 0.000185357 7 6 0.003762014 0.002449531 -0.005134718 8 6 0.003763622 -0.002447919 -0.005138885 9 1 0.000021177 -0.000006509 0.000046240 10 1 -0.000004504 0.000007531 0.000055191 11 1 -0.000004509 -0.000007541 0.000055156 12 1 0.000021151 0.000006470 0.000046235 13 1 0.000602214 0.000234434 -0.000875700 14 1 0.000602361 -0.000234110 -0.000876096 15 16 -0.008644680 -0.000000961 0.009675434 16 8 0.000120790 -0.000000716 0.002632781 17 8 -0.000981356 0.000000264 -0.000615110 18 1 0.000042787 -0.000097788 0.000106221 19 1 0.000042755 0.000097758 0.000106356 ------------------------------------------------------------------- Cartesian Forces: Max 0.009675434 RMS 0.002189980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001103 at pt 45 Maximum DWI gradient std dev = 0.008549185 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 1.22099 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694258 0.740713 -0.674667 2 6 0 0.694124 -0.740208 -0.675085 3 6 0 1.850676 -1.415968 -0.074032 4 6 0 2.895683 -0.728016 0.429753 5 6 0 2.895840 0.727495 0.430118 6 6 0 1.850972 1.415923 -0.073303 7 6 0 -0.374515 1.459031 -1.090544 8 6 0 -0.374761 -1.458098 -1.091430 9 1 0 1.831829 -2.506167 -0.071192 10 1 0 3.763541 -1.230549 0.855682 11 1 0 3.763814 1.229627 0.856284 12 1 0 1.832359 2.506124 -0.069919 13 1 0 -0.453502 2.526759 -0.926154 14 1 0 -0.453954 -2.525903 -0.927641 15 16 0 -1.818661 -0.000060 0.407180 16 8 0 -1.374523 -0.000796 1.749166 17 8 0 -3.094123 0.000178 -0.209929 18 1 0 -1.155956 -1.092319 -1.748176 19 1 0 -1.155862 1.093755 -1.747385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480921 0.000000 3 C 2.519789 1.468172 0.000000 4 C 2.867609 2.463266 1.348746 0.000000 5 C 2.463268 2.867609 2.437411 1.455512 0.000000 6 C 1.468174 2.519790 2.831892 2.437410 1.348746 7 C 1.353223 2.480171 3.774969 4.217663 3.680052 8 C 2.480173 1.353227 2.447334 3.680057 4.217672 9 H 3.492918 2.185788 1.090365 2.131795 3.440931 10 H 3.955798 3.464824 2.134901 1.089556 2.183563 11 H 3.464826 3.955798 3.394814 2.183563 1.089556 12 H 2.185789 3.492918 3.922137 3.440930 2.131795 13 H 2.137887 3.471765 4.645476 4.863033 4.036696 14 H 3.471767 2.137891 2.696651 4.036705 4.863048 15 S 2.834413 2.834291 3.962373 4.770270 4.770365 16 O 3.271797 3.271548 3.965939 4.528174 4.528388 17 O 3.887957 3.887848 5.145385 6.067721 6.067810 18 H 2.817041 2.167557 3.456493 4.614312 4.947094 19 H 2.167558 2.817037 4.258884 4.947100 4.614321 6 7 8 9 10 6 C 0.000000 7 C 2.447331 0.000000 8 C 3.774979 2.917129 0.000000 9 H 3.922138 4.650787 2.647333 0.000000 10 H 3.394813 5.305200 4.579145 2.493553 0.000000 11 H 2.134901 4.579141 5.305210 4.306848 2.460177 12 H 1.090365 2.647334 4.650798 5.012291 4.306847 13 H 2.696648 1.083193 3.989060 5.593213 5.922479 14 H 4.645490 3.989054 1.083193 2.441044 4.758723 15 S 3.962585 2.541196 2.540975 4.453705 5.733781 16 O 3.966397 3.345903 3.345480 4.457721 5.358201 17 O 5.145578 3.209362 3.209135 5.528654 7.048247 18 H 4.258884 2.748183 1.084148 3.706494 5.567822 19 H 3.456500 1.084144 2.748153 4.969442 6.031490 11 12 13 14 15 11 H 0.000000 12 H 2.493554 0.000000 13 H 4.758717 2.441050 0.000000 14 H 5.922496 5.593230 5.052662 0.000000 15 S 5.733921 4.454047 3.166425 3.166079 0.000000 16 O 5.358515 4.458454 3.793962 3.793272 1.413572 17 O 7.048380 5.528978 3.724174 3.723801 1.416907 18 H 6.031482 4.969443 3.777153 1.794784 2.505547 19 H 5.567833 3.706500 1.794779 3.777113 2.505570 16 17 18 19 16 O 0.000000 17 O 2.606737 0.000000 18 H 3.670231 2.704856 0.000000 19 H 3.670385 2.704910 2.186073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9146627 0.6882426 0.6459283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8464737097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000403 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499137007580E-03 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.23D-08 Max=9.63D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-09 Max=2.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100721 0.000292375 -0.000579448 2 6 0.000100920 -0.000292304 -0.000580124 3 6 0.000259578 -0.000037933 0.000154067 4 6 0.000063710 -0.000059585 0.000343186 5 6 0.000063666 0.000059405 0.000343116 6 6 0.000259412 0.000037695 0.000154059 7 6 0.003679319 0.002165280 -0.005136166 8 6 0.003680742 -0.002163439 -0.005139852 9 1 0.000019195 -0.000003260 0.000044192 10 1 -0.000007264 0.000005783 0.000062011 11 1 -0.000007264 -0.000005800 0.000061980 12 1 0.000019179 0.000003225 0.000044183 13 1 0.000596056 0.000200044 -0.000879096 14 1 0.000596198 -0.000199697 -0.000879455 15 16 -0.008533606 -0.000000979 0.009655655 16 8 -0.000054661 -0.000000931 0.002730562 17 8 -0.000966904 0.000000114 -0.000494138 18 1 0.000065515 -0.000090618 0.000047572 19 1 0.000065488 0.000090625 0.000047697 ------------------------------------------------------------------- Cartesian Forces: Max 0.009655655 RMS 0.002166826 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= -0.0001739867 Current lowest Hessian eigenvalue = 0.0000542660 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000773 at pt 45 Maximum DWI gradient std dev = 0.007284326 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 1.46520 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694544 0.741534 -0.676378 2 6 0 0.694410 -0.741029 -0.676798 3 6 0 1.851493 -1.416018 -0.073592 4 6 0 2.895811 -0.728247 0.430723 5 6 0 2.895968 0.727725 0.431088 6 6 0 1.851788 1.415972 -0.072863 7 6 0 -0.364308 1.464487 -1.104604 8 6 0 -0.364550 -1.463549 -1.105499 9 1 0 1.832421 -2.506244 -0.069805 10 1 0 3.763280 -1.230419 0.857822 11 1 0 3.763552 1.229496 0.858423 12 1 0 1.832951 2.506200 -0.068532 13 1 0 -0.434614 2.534758 -0.954186 14 1 0 -0.435062 -2.533891 -0.955685 15 16 0 -1.827350 -0.000061 0.417088 16 8 0 -1.374837 -0.000798 1.754894 17 8 0 -3.096138 0.000178 -0.210823 18 1 0 -1.155084 -1.093857 -1.748133 19 1 0 -1.154990 1.095295 -1.747338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482562 0.000000 3 C 2.521291 1.469118 0.000000 4 C 2.869060 2.464332 1.348319 0.000000 5 C 2.464334 2.869060 2.437470 1.455972 0.000000 6 C 1.469120 2.521292 2.831990 2.437469 1.348318 7 C 1.351742 2.483586 3.777574 4.218257 3.678392 8 C 2.483589 1.351746 2.444982 3.678397 4.218265 9 H 3.494389 2.186205 1.090400 2.131338 3.441015 10 H 3.957210 3.465909 2.134691 1.089537 2.183726 11 H 3.465910 3.957209 3.394608 2.183726 1.089537 12 H 2.186206 3.494389 3.922265 3.441014 2.131338 13 H 2.137247 3.475977 4.648694 4.863836 4.034492 14 H 3.475979 2.137251 2.693708 4.034500 4.863850 15 S 2.847030 2.846910 3.972353 4.778985 4.779080 16 O 3.277876 3.277628 3.969308 4.530016 4.530230 17 O 3.890452 3.890344 5.148154 6.070061 6.070149 18 H 2.817524 2.166304 3.456498 4.614199 4.947543 19 H 2.166305 2.817521 4.259936 4.947550 4.614207 6 7 8 9 10 6 C 0.000000 7 C 2.444980 0.000000 8 C 3.777583 2.928036 0.000000 9 H 3.922265 4.654367 2.643209 0.000000 10 H 3.394607 5.305715 4.576894 2.493279 0.000000 11 H 2.134692 4.576890 5.305724 4.306580 2.459915 12 H 1.090400 2.643210 4.654376 5.012445 4.306579 13 H 2.693705 1.083073 4.001782 5.597613 5.923026 14 H 4.648707 4.001776 1.083074 2.434548 4.755409 15 S 3.972563 2.569229 2.569018 4.462280 5.741356 16 O 3.969766 3.368227 3.367813 4.460189 5.358819 17 O 5.148347 3.225824 3.225603 5.531069 7.050389 18 H 4.259936 2.754012 1.083787 3.706319 5.567760 19 H 3.456503 1.083784 2.753986 4.970898 6.032013 11 12 13 14 15 11 H 0.000000 12 H 2.493279 0.000000 13 H 4.755403 2.434552 0.000000 14 H 5.923042 5.597628 5.068650 0.000000 15 S 5.741496 4.462620 3.200846 3.200511 0.000000 16 O 5.359135 4.460922 3.827816 3.827137 1.412265 17 O 7.050522 5.531393 3.749719 3.749354 1.415660 18 H 6.032005 4.970898 3.783686 1.794465 2.517244 19 H 5.567770 3.706323 1.794460 3.783650 2.517264 16 17 18 19 16 O 0.000000 17 O 2.612837 0.000000 18 H 3.676176 2.707015 0.000000 19 H 3.676327 2.707068 2.189153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9004424 0.6857921 0.6445510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5317335318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144771180430E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.98D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.18D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191537 0.000237306 -0.000631364 2 6 0.000191708 -0.000237162 -0.000631947 3 6 0.000258843 -0.000009965 0.000121806 4 6 0.000067682 -0.000042961 0.000374846 5 6 0.000067671 0.000042754 0.000374770 6 6 0.000258743 0.000009776 0.000121782 7 6 0.003505298 0.001823753 -0.005010012 8 6 0.003506539 -0.001821766 -0.005013171 9 1 0.000017157 -0.000000685 0.000040873 10 1 -0.000009966 0.000004227 0.000067645 11 1 -0.000009963 -0.000004252 0.000067616 12 1 0.000017150 0.000000658 0.000040861 13 1 0.000567130 0.000159369 -0.000852527 14 1 0.000567269 -0.000159007 -0.000852849 15 16 -0.008186169 -0.000000938 0.009377465 16 8 -0.000252413 -0.000001093 0.002761735 17 8 -0.000930559 -0.000000043 -0.000345084 18 1 0.000086186 -0.000076393 -0.000006274 19 1 0.000086156 0.000076422 -0.000006169 ------------------------------------------------------------------- Cartesian Forces: Max 0.009377465 RMS 0.002088884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 45 Maximum DWI gradient std dev = 0.006516592 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 1.70941 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695166 0.742198 -0.678317 2 6 0 0.695033 -0.741692 -0.678739 3 6 0 1.852327 -1.416006 -0.073233 4 6 0 2.895959 -0.728427 0.431832 5 6 0 2.896116 0.727904 0.432197 6 6 0 1.852622 1.415960 -0.072505 7 6 0 -0.354258 1.469198 -1.118889 8 6 0 -0.354497 -1.468254 -1.119793 9 1 0 1.832982 -2.506252 -0.068470 10 1 0 3.762908 -1.230324 0.860251 11 1 0 3.763181 1.229401 0.860851 12 1 0 1.833512 2.506207 -0.067198 13 1 0 -0.416038 2.541739 -0.982418 14 1 0 -0.416482 -2.540861 -0.983928 15 16 0 -1.836003 -0.000062 0.427090 16 8 0 -1.375611 -0.000801 1.760921 17 8 0 -3.098160 0.000178 -0.211419 18 1 0 -1.153193 -1.095085 -1.749629 19 1 0 -1.153100 1.096525 -1.748831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483890 0.000000 3 C 2.522497 1.469920 0.000000 4 C 2.870306 2.465283 1.347971 0.000000 5 C 2.465284 2.870306 2.437480 1.456331 0.000000 6 C 1.469921 2.522498 2.831967 2.437479 1.347970 7 C 1.350527 2.486519 3.779790 4.218792 3.676998 8 C 2.486521 1.350531 2.442967 3.677002 4.218799 9 H 3.495563 2.186556 1.090428 2.130935 3.441030 10 H 3.958419 3.466859 2.134524 1.089516 2.183854 11 H 3.466860 3.958418 3.394415 2.183854 1.089516 12 H 2.186556 3.495564 3.922263 3.441029 2.130935 13 H 2.136727 3.479601 4.651435 4.864505 4.032555 14 H 3.479603 2.136730 2.691126 4.032563 4.864519 15 S 2.860016 2.859898 3.982336 4.787693 4.787788 16 O 3.284820 3.284573 3.973224 4.532353 4.532567 17 O 3.893316 3.893208 5.150921 6.072404 6.072493 18 H 2.817756 2.165094 3.456363 4.613984 4.947783 19 H 2.165095 2.817754 4.260638 4.947790 4.613991 6 7 8 9 10 6 C 0.000000 7 C 2.442964 0.000000 8 C 3.779798 2.937451 0.000000 9 H 3.922263 4.657424 2.639655 0.000000 10 H 3.394415 5.306173 4.574954 2.493016 0.000000 11 H 2.134524 4.574951 5.306181 4.306322 2.459725 12 H 1.090427 2.639656 4.657432 5.012459 4.306321 13 H 2.691122 1.082953 4.012817 5.601393 5.923469 14 H 4.651447 4.012811 1.082953 2.428858 4.752453 15 S 3.982545 2.596987 2.596785 4.470796 5.748825 16 O 3.973682 3.390776 3.390369 4.463073 5.359787 17 O 5.151114 3.241993 3.241777 5.533424 7.052437 18 H 4.260636 2.758926 1.083451 3.706067 5.567569 19 H 3.456367 1.083448 2.758903 4.971951 6.032303 11 12 13 14 15 11 H 0.000000 12 H 2.493017 0.000000 13 H 4.752446 2.428861 0.000000 14 H 5.923484 5.601407 5.082600 0.000000 15 S 5.748964 4.471134 3.234774 3.234450 0.000000 16 O 5.360103 4.463807 3.861501 3.860832 1.411051 17 O 7.052570 5.533748 3.774619 3.774260 1.414473 18 H 6.032294 4.971950 3.789261 1.794243 2.530496 19 H 5.567577 3.706069 1.794239 3.789229 2.530512 16 17 18 19 16 O 0.000000 17 O 2.618645 0.000000 18 H 3.683868 2.710827 0.000000 19 H 3.684018 2.710880 2.191610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8864867 0.6832543 0.6432026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2181051347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000433 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.235120331348E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=8.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285010 0.000188576 -0.000689430 2 6 0.000285148 -0.000188338 -0.000689932 3 6 0.000256727 0.000008236 0.000089773 4 6 0.000065357 -0.000029853 0.000402400 5 6 0.000065373 0.000029616 0.000402320 6 6 0.000256680 -0.000008381 0.000089741 7 6 0.003275552 0.001464070 -0.004795339 8 6 0.003276638 -0.001462018 -0.004797976 9 1 0.000015325 0.000001061 0.000036783 10 1 -0.000012692 0.000002995 0.000072489 11 1 -0.000012684 -0.000003026 0.000072461 12 1 0.000015327 -0.000001086 0.000036771 13 1 0.000522421 0.000117899 -0.000804457 14 1 0.000522553 -0.000117542 -0.000804732 15 16 -0.007681076 -0.000000864 0.008922399 16 8 -0.000459330 -0.000001209 0.002744997 17 8 -0.000882666 -0.000000193 -0.000182119 18 1 0.000103182 -0.000057048 -0.000053116 19 1 0.000103156 0.000057104 -0.000053032 ------------------------------------------------------------------- Cartesian Forces: Max 0.008922399 RMS 0.001975782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000363 at pt 45 Maximum DWI gradient std dev = 0.006019335 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 1.95361 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696160 0.742731 -0.680559 2 6 0 0.696027 -0.742225 -0.680982 3 6 0 1.853195 -1.415956 -0.072959 4 6 0 2.896108 -0.728568 0.433101 5 6 0 2.896265 0.728045 0.433465 6 6 0 1.853490 1.415910 -0.072231 7 6 0 -0.344361 1.473128 -1.133390 8 6 0 -0.344596 -1.472178 -1.134301 9 1 0 1.833525 -2.506212 -0.067201 10 1 0 3.762408 -1.230258 0.863016 11 1 0 3.762681 1.229333 0.863615 12 1 0 1.834056 2.506167 -0.065930 13 1 0 -0.398024 2.547632 -1.010597 14 1 0 -0.398464 -2.546741 -1.012118 15 16 0 -1.844587 -0.000063 0.437164 16 8 0 -1.376920 -0.000804 1.767270 17 8 0 -3.100200 0.000177 -0.211671 18 1 0 -1.150336 -1.095807 -1.752628 19 1 0 -1.150243 1.097251 -1.751828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484956 0.000000 3 C 2.523458 1.470593 0.000000 4 C 2.871364 2.466115 1.347689 0.000000 5 C 2.466116 2.871364 2.437458 1.456614 0.000000 6 C 1.470594 2.523458 2.831866 2.437457 1.347689 7 C 1.349526 2.488949 3.781610 4.219242 3.675846 8 C 2.488951 1.349529 2.441290 3.675849 4.219248 9 H 3.496489 2.186842 1.090448 2.130587 3.441003 10 H 3.959443 3.467679 2.134392 1.089493 2.183957 11 H 3.467680 3.959442 3.394240 2.183957 1.089493 12 H 2.186842 3.496490 3.922176 3.441002 2.130587 13 H 2.136312 3.482635 4.653728 4.865086 4.030950 14 H 3.482637 2.136315 2.688989 4.030957 4.865098 15 S 2.873402 2.873286 3.992314 4.796345 4.796440 16 O 3.292776 3.292530 3.977782 4.535242 4.535457 17 O 3.896612 3.896505 5.153717 6.074744 6.074832 18 H 2.817641 2.163909 3.456151 4.613674 4.947769 19 H 2.163910 2.817640 4.260921 4.947776 4.613681 6 7 8 9 10 6 C 0.000000 7 C 2.441287 0.000000 8 C 3.781617 2.945306 0.000000 9 H 3.922176 4.659946 2.636692 0.000000 10 H 3.394239 5.306551 4.573323 2.492780 0.000000 11 H 2.134392 4.573321 5.306558 4.306084 2.459591 12 H 1.090448 2.636691 4.659953 5.012379 4.306083 13 H 2.688986 1.082828 4.022067 5.604565 5.923856 14 H 4.653739 4.022061 1.082828 2.424105 4.749959 15 S 3.992522 2.624425 2.624232 4.479250 5.756138 16 O 3.978240 3.413573 3.413173 4.466466 5.361150 17 O 5.153910 3.257882 3.257671 5.535747 7.054382 18 H 4.260919 2.762694 1.083143 3.705851 5.567291 19 H 3.456155 1.083141 2.762674 4.972503 6.032317 11 12 13 14 15 11 H 0.000000 12 H 2.492780 0.000000 13 H 4.749953 2.424107 0.000000 14 H 5.923870 5.604578 5.094373 0.000000 15 S 5.756277 4.479587 3.267920 3.267607 0.000000 16 O 5.361467 4.467201 3.894779 3.894120 1.409928 17 O 7.054516 5.536072 3.798626 3.798273 1.413347 18 H 6.032308 4.972500 3.793577 1.794123 2.545158 19 H 5.567298 3.705852 1.794118 3.793549 2.545171 16 17 18 19 16 O 0.000000 17 O 2.624100 0.000000 18 H 3.693245 2.716192 0.000000 19 H 3.693394 2.716244 2.193058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8727879 0.6806282 0.6418830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9056866306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.319788149648E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.54D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.78D-07 Max=7.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376447 0.000147680 -0.000751322 2 6 0.000376563 -0.000147363 -0.000751744 3 6 0.000254938 0.000017124 0.000057528 4 6 0.000056796 -0.000020283 0.000426557 5 6 0.000056839 0.000020022 0.000426477 6 6 0.000254946 -0.000017224 0.000057505 7 6 0.003015112 0.001114469 -0.004521206 8 6 0.003016049 -0.001112403 -0.004523342 9 1 0.000013874 0.000002008 0.000032131 10 1 -0.000015532 0.000002123 0.000076841 11 1 -0.000015520 -0.000002159 0.000076815 12 1 0.000013884 -0.000002027 0.000032120 13 1 0.000468169 0.000079518 -0.000742242 14 1 0.000468293 -0.000079171 -0.000742471 15 16 -0.007077672 -0.000000757 0.008351999 16 8 -0.000664563 -0.000001294 0.002694350 17 8 -0.000830360 -0.000000338 -0.000016439 18 1 0.000115882 -0.000035043 -0.000091808 19 1 0.000115856 0.000035117 -0.000091749 ------------------------------------------------------------------- Cartesian Forces: Max 0.008351999 RMS 0.001841949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000238 at pt 45 Maximum DWI gradient std dev = 0.005651368 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 2.19781 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697562 0.743155 -0.683178 2 6 0 0.697430 -0.742647 -0.683602 3 6 0 1.854116 -1.415889 -0.072780 4 6 0 2.896239 -0.728681 0.434552 5 6 0 2.896396 0.728157 0.434916 6 6 0 1.854411 1.415842 -0.072052 7 6 0 -0.334622 1.476259 -1.148080 8 6 0 -0.334855 -1.475302 -1.148997 9 1 0 1.834069 -2.506146 -0.066022 10 1 0 3.761753 -1.230211 0.866173 11 1 0 3.762026 1.229285 0.866772 12 1 0 1.834600 2.506100 -0.064751 13 1 0 -0.380793 2.552404 -1.038480 14 1 0 -0.381229 -2.551501 -1.040009 15 16 0 -1.853061 -0.000064 0.447282 16 8 0 -1.378842 -0.000807 1.773968 17 8 0 -3.102270 0.000176 -0.211532 18 1 0 -1.146561 -1.095871 -1.757083 19 1 0 -1.146469 1.097318 -1.756281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485802 0.000000 3 C 2.524217 1.471150 0.000000 4 C 2.872246 2.466825 1.347464 0.000000 5 C 2.466826 2.872246 2.437424 1.456839 0.000000 6 C 1.471150 2.524217 2.831731 2.437423 1.347463 7 C 1.348696 2.490866 3.783036 4.219591 3.674916 8 C 2.490868 1.348698 2.439952 3.674920 4.219596 9 H 3.497211 2.187072 1.090463 2.130295 3.440958 10 H 3.960294 3.468371 2.134288 1.089469 2.184040 11 H 3.468372 3.960293 3.394086 2.184040 1.089469 12 H 2.187072 3.497211 3.922045 3.440958 2.130295 13 H 2.135995 3.485092 4.655614 4.865622 4.029732 14 H 3.485093 2.135997 2.687362 4.029739 4.865633 15 S 2.887211 2.887097 4.002273 4.804882 4.804977 16 O 3.301892 3.301647 3.983083 4.538739 4.538954 17 O 3.900409 3.900301 5.156574 6.077069 6.077157 18 H 2.817105 2.162737 3.455916 4.613277 4.947468 19 H 2.162738 2.817104 4.260739 4.947475 4.613283 6 7 8 9 10 6 C 0.000000 7 C 2.439950 0.000000 8 C 3.783042 2.951561 0.000000 9 H 3.922045 4.661933 2.634332 0.000000 10 H 3.394085 5.306834 4.571999 2.492581 0.000000 11 H 2.134288 4.571996 5.306839 4.305875 2.459496 12 H 1.090462 2.634331 4.661940 5.012246 4.305875 13 H 2.687358 1.082697 4.029484 5.607158 5.924235 14 H 4.655624 4.029479 1.082697 2.420383 4.748013 15 S 4.002480 2.651483 2.651299 4.487634 5.763234 16 O 3.983542 3.436638 3.436243 4.470468 5.362950 17 O 5.156768 3.273502 3.273295 5.538075 7.056210 18 H 4.260736 2.765137 1.082869 3.705769 5.566962 19 H 3.455918 1.082867 2.765120 4.972478 6.032023 11 12 13 14 15 11 H 0.000000 12 H 2.492581 0.000000 13 H 4.748008 2.420384 0.000000 14 H 5.924248 5.607170 5.103905 0.000000 15 S 5.763373 4.487970 3.300023 3.299721 0.000000 16 O 5.363269 4.471205 3.927448 3.926798 1.408893 17 O 7.056345 5.538401 3.821537 3.821190 1.412289 18 H 6.032014 4.972475 3.796407 1.794098 2.561086 19 H 5.566969 3.705768 1.794094 3.796383 2.561095 16 17 18 19 16 O 0.000000 17 O 2.629147 0.000000 18 H 3.704246 2.723021 0.000000 19 H 3.704394 2.723073 2.193190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8593351 0.6779149 0.6405913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5944366069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.398184210053E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461388 0.000114624 -0.000813162 2 6 0.000461476 -0.000114226 -0.000813514 3 6 0.000254391 0.000018525 0.000024044 4 6 0.000042543 -0.000013819 0.000447838 5 6 0.000042609 0.000013536 0.000447763 6 6 0.000254443 -0.000018580 0.000024033 7 6 0.002742305 0.000795169 -0.004209792 8 6 0.002743103 -0.000793136 -0.004211465 9 1 0.000012943 0.000002304 0.000026927 10 1 -0.000018571 0.000001587 0.000080871 11 1 -0.000018555 -0.000001629 0.000080847 12 1 0.000012959 -0.000002318 0.000026918 13 1 0.000409793 0.000046672 -0.000672196 14 1 0.000409903 -0.000046342 -0.000672379 15 16 -0.006421644 -0.000000621 0.007713689 16 8 -0.000859309 -0.000001358 0.002620021 17 8 -0.000778104 -0.000000475 0.000143299 18 1 0.000124176 -0.000012809 -0.000121890 19 1 0.000124151 0.000012896 -0.000121853 ------------------------------------------------------------------- Cartesian Forces: Max 0.007713689 RMS 0.001698113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 33 Maximum DWI gradient std dev = 0.005323060 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 2.44200 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699404 0.743487 -0.686241 2 6 0 0.699272 -0.742977 -0.686667 3 6 0 1.855109 -1.415823 -0.072718 4 6 0 2.896327 -0.728773 0.436209 5 6 0 2.896485 0.728248 0.436573 6 6 0 1.855405 1.415776 -0.071990 7 6 0 -0.325054 1.478596 -1.162917 8 6 0 -0.325283 -1.477631 -1.163839 9 1 0 1.834639 -2.506073 -0.064973 10 1 0 3.760907 -1.230176 0.869788 11 1 0 3.761181 1.229247 0.870385 12 1 0 1.835171 2.506027 -0.063702 13 1 0 -0.364524 2.556071 -1.065836 14 1 0 -0.364956 -2.555154 -1.067374 15 16 0 -1.861378 -0.000064 0.457408 16 8 0 -1.381449 -0.000811 1.781034 17 8 0 -3.104384 0.000175 -0.210959 18 1 0 -1.141932 -1.095177 -1.762921 19 1 0 -1.141840 1.096629 -1.762118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486464 0.000000 3 C 2.524814 1.471602 0.000000 4 C 2.872963 2.467408 1.347286 0.000000 5 C 2.467409 2.872963 2.437392 1.457022 0.000000 6 C 1.471603 2.524814 2.831599 2.437392 1.347285 7 C 1.348006 2.492277 3.784086 4.219831 3.674193 8 C 2.492278 1.348008 2.438950 3.674196 4.219836 9 H 3.497767 2.187251 1.090470 2.130061 3.440916 10 H 3.960981 3.468936 2.134209 1.089446 2.184108 11 H 3.468937 3.960980 3.393958 2.184108 1.089446 12 H 2.187251 3.497767 3.921911 3.440915 2.130060 13 H 2.135765 3.486997 4.657144 4.866157 4.028938 14 H 3.486998 2.135768 2.686281 4.028944 4.866167 15 S 2.901449 2.901337 4.012192 4.813234 4.813328 16 O 3.312306 3.312062 3.989231 4.542890 4.543106 17 O 3.904768 3.904661 5.159528 6.079369 6.079458 18 H 2.816104 2.161573 3.455698 4.612803 4.946863 19 H 2.161574 2.816104 4.260069 4.946871 4.612809 6 7 8 9 10 6 C 0.000000 7 C 2.438948 0.000000 8 C 3.784091 2.956227 0.000000 9 H 3.921911 4.663405 2.632578 0.000000 10 H 3.393957 5.307015 4.570976 2.492428 0.000000 11 H 2.134209 4.570974 5.307019 4.305703 2.459423 12 H 1.090470 2.632576 4.663410 5.012100 4.305702 13 H 2.686277 1.082559 4.035083 5.609220 5.924650 14 H 4.657153 4.035079 1.082559 2.417733 4.746673 15 S 4.012398 2.678093 2.677916 4.495943 5.770036 16 O 3.989691 3.459979 3.459589 4.475187 5.365214 17 O 5.159723 3.288864 3.288661 5.540446 7.057903 18 H 4.260065 2.766153 1.082628 3.705891 5.566615 19 H 3.455700 1.082627 2.766138 4.971840 6.031407 11 12 13 14 15 11 H 0.000000 12 H 2.492428 0.000000 13 H 4.746667 2.417733 0.000000 14 H 5.924661 5.609230 5.111225 0.000000 15 S 5.770176 4.496279 3.330866 3.330574 0.000000 16 O 5.365535 4.475927 3.959349 3.958706 1.407948 17 O 7.058038 5.540774 3.843208 3.842866 1.411304 18 H 6.031398 4.971836 3.797617 1.794160 2.578126 19 H 5.566622 3.705889 1.794157 3.797597 2.578132 16 17 18 19 16 O 0.000000 17 O 2.633731 0.000000 18 H 3.716802 2.731227 0.000000 19 H 3.716949 2.731279 2.191806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8461152 0.6751180 0.6393260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2842352834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000430 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470145937561E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535688 0.000088523 -0.000870387 2 6 0.000535753 -0.000088051 -0.000870671 3 6 0.000255383 0.000014909 -0.000011647 4 6 0.000023523 -0.000009807 0.000466512 5 6 0.000023606 0.000009511 0.000466446 6 6 0.000255477 -0.000014924 -0.000011639 7 6 0.002470833 0.000519826 -0.003878709 8 6 0.002471496 -0.000517861 -0.003879975 9 1 0.000012638 0.000002138 0.000021080 10 1 -0.000021827 0.000001330 0.000084601 11 1 -0.000021808 -0.000001377 0.000084580 12 1 0.000012659 -0.000002146 0.000021074 13 1 0.000351737 0.000020561 -0.000599438 14 1 0.000351835 -0.000020255 -0.000599581 15 16 -0.005748428 -0.000000466 0.007044690 16 8 -0.001036560 -0.000001405 0.002529555 17 8 -0.000728625 -0.000000602 0.000290376 18 1 0.000128322 0.000007467 -0.000143440 19 1 0.000128299 -0.000007370 -0.000143425 ------------------------------------------------------------------- Cartesian Forces: Max 0.007044690 RMS 0.001552256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000076 at pt 33 Maximum DWI gradient std dev = 0.004986771 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 2.68619 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701709 0.743744 -0.689806 2 6 0 0.701577 -0.743232 -0.690232 3 6 0 1.856194 -1.415775 -0.072805 4 6 0 2.896347 -0.728850 0.438098 5 6 0 2.896505 0.728324 0.438462 6 6 0 1.856489 1.415728 -0.072076 7 6 0 -0.315670 1.480172 -1.177842 8 6 0 -0.315897 -1.479200 -1.178768 9 1 0 1.835269 -2.506010 -0.064115 10 1 0 3.759831 -1.230145 0.873926 11 1 0 3.760106 1.229214 0.874522 12 1 0 1.835802 2.505963 -0.062845 13 1 0 -0.349341 2.558689 -1.092457 14 1 0 -0.349769 -2.557760 -1.094002 15 16 0 -1.869486 -0.000065 0.467497 16 8 0 -1.384807 -0.000815 1.788484 17 8 0 -3.106555 0.000173 -0.209912 18 1 0 -1.136524 -1.093691 -1.770035 19 1 0 -1.136433 1.095149 -1.769232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486976 0.000000 3 C 2.525282 1.471961 0.000000 4 C 2.873524 2.467864 1.347148 0.000000 5 C 2.467865 2.873524 2.437376 1.457175 0.000000 6 C 1.471962 2.525282 2.831503 2.437375 1.347148 7 C 1.347429 2.493207 3.784786 4.219964 3.673661 8 C 2.493208 1.347431 2.438269 3.673663 4.219968 9 H 3.498192 2.187388 1.090471 2.129883 3.440890 10 H 3.961516 3.469380 2.134149 1.089425 2.184162 11 H 3.469380 3.961515 3.393859 2.184161 1.089425 12 H 2.187388 3.498193 3.921804 3.440889 2.129883 13 H 2.135617 3.488395 4.658373 4.866725 4.028581 14 H 3.488396 2.135619 2.685748 4.028587 4.866733 15 S 2.916101 2.915990 4.022045 4.821324 4.821417 16 O 3.324130 3.323886 3.996322 4.547731 4.547949 17 O 3.909741 3.909633 5.162614 6.081631 6.081721 18 H 2.814633 2.160419 3.455529 4.612267 4.945960 19 H 2.160419 2.814634 4.258922 4.945968 4.612273 6 7 8 9 10 6 C 0.000000 7 C 2.438267 0.000000 8 C 3.784790 2.959372 0.000000 9 H 3.921804 4.664394 2.631408 0.000000 10 H 3.393858 5.307097 4.570245 2.492327 0.000000 11 H 2.134149 4.570244 5.307100 4.305571 2.459359 12 H 1.090471 2.631406 4.664399 5.011973 4.305570 13 H 2.685744 1.082416 4.038950 5.610810 5.925134 14 H 4.658381 4.038946 1.082416 2.416140 4.745958 15 S 4.022251 2.704180 2.704010 4.504174 5.776460 16 O 3.996784 3.483600 3.483214 4.480738 5.367958 17 O 5.162810 3.303987 3.303786 5.542909 7.059437 18 H 4.258917 2.765731 1.082424 3.706259 5.566277 19 H 3.455531 1.082422 2.765718 4.970591 6.030479 11 12 13 14 15 11 H 0.000000 12 H 2.492327 0.000000 13 H 4.745952 2.416139 0.000000 14 H 5.925144 5.610819 5.116450 0.000000 15 S 5.776600 4.504508 3.360286 3.360003 0.000000 16 O 5.368280 4.481481 3.990373 3.989736 1.407096 17 O 7.059574 5.543240 3.863564 3.863225 1.410399 18 H 6.030469 4.970586 3.797190 1.794297 2.596113 19 H 5.566283 3.706256 1.794294 3.797172 2.596116 16 17 18 19 16 O 0.000000 17 O 2.637803 0.000000 18 H 3.730829 2.740720 0.000000 19 H 3.730975 2.740773 2.188840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331122 0.6722444 0.6380848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9748985452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535813024845E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.49D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595953 0.000068271 -0.000918676 2 6 0.000595989 -0.000067734 -0.000918904 3 6 0.000257745 0.000008855 -0.000049917 4 6 0.000000944 -0.000007562 0.000482483 5 6 0.000001041 0.000007255 0.000482429 6 6 0.000257867 -0.000008828 -0.000049894 7 6 0.002210814 0.000296142 -0.003542047 8 6 0.002211353 -0.000294269 -0.003542960 9 1 0.000013016 0.000001704 0.000014523 10 1 -0.000025266 0.000001273 0.000087925 11 1 -0.000025246 -0.000001323 0.000087906 12 1 0.000013040 -0.000001709 0.000014521 13 1 0.000297390 0.000001386 -0.000527962 14 1 0.000297471 -0.000001106 -0.000528067 15 16 -0.005085515 -0.000000299 0.006374266 16 8 -0.001191079 -0.000001441 0.002428372 17 8 -0.000683167 -0.000000717 0.000419875 18 1 0.000128835 0.000024096 -0.000156935 19 1 0.000128816 -0.000023993 -0.000156938 ------------------------------------------------------------------- Cartesian Forces: Max 0.006374266 RMS 0.001410179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 33 Maximum DWI gradient std dev = 0.004623676 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 2.93037 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704480 0.743940 -0.693911 2 6 0 0.704349 -0.743426 -0.694338 3 6 0 1.857388 -1.415754 -0.073079 4 6 0 2.896272 -0.728917 0.440244 5 6 0 2.896431 0.728389 0.440607 6 6 0 1.857684 1.415707 -0.072351 7 6 0 -0.306482 1.481056 -1.192785 8 6 0 -0.306707 -1.480076 -1.193715 9 1 0 1.836001 -2.505968 -0.063531 10 1 0 3.758483 -1.230113 0.878648 11 1 0 3.758759 1.229180 0.879244 12 1 0 1.836535 2.505921 -0.062260 13 1 0 -0.335297 2.560364 -1.118167 14 1 0 -0.335722 -2.559422 -1.119717 15 16 0 -1.877332 -0.000065 0.477502 16 8 0 -1.388971 -0.000820 1.796327 17 8 0 -3.108796 0.000170 -0.208365 18 1 0 -1.130433 -1.091455 -1.778284 19 1 0 -1.130342 1.092918 -1.777483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487366 0.000000 3 C 2.525649 1.472239 0.000000 4 C 2.873946 2.468201 1.347043 0.000000 5 C 2.468202 2.873946 2.437382 1.457306 0.000000 6 C 1.472239 2.525650 2.831461 2.437382 1.347043 7 C 1.346945 2.493701 3.785179 4.220000 3.673299 8 C 2.493702 1.346946 2.437882 3.673301 4.220002 9 H 3.498516 2.187489 1.090466 2.129759 3.440891 10 H 3.961914 3.469710 2.134106 1.089405 2.184204 11 H 3.469711 3.961913 3.393789 2.184204 1.089405 12 H 2.187489 3.498517 3.921745 3.440890 2.129759 13 H 2.135539 3.489344 4.659355 4.867346 4.028644 14 H 3.489345 2.135541 2.685733 4.028649 4.867353 15 S 2.931127 2.931018 4.031804 4.829069 4.829163 16 O 3.337438 3.337194 4.004443 4.553284 4.553503 17 O 3.915357 3.915249 5.165862 6.083840 6.083931 18 H 2.812729 2.159279 3.455426 4.611686 4.944789 19 H 2.159279 2.812730 4.257341 4.944797 4.611692 6 7 8 9 10 6 C 0.000000 7 C 2.437880 0.000000 8 C 3.785183 2.961132 0.000000 9 H 3.921745 4.664955 2.630773 0.000000 10 H 3.393788 5.307091 4.569786 2.492277 0.000000 11 H 2.134106 4.569784 5.307093 4.305479 2.459293 12 H 1.090465 2.630771 4.664959 5.011889 4.305478 13 H 2.685729 1.082268 4.041248 5.611997 5.925709 14 H 4.659362 4.041244 1.082268 2.415527 4.745845 15 S 4.032009 2.729679 2.729516 4.512328 5.782417 16 O 4.004907 3.507496 3.507113 4.487236 5.371181 17 O 5.166060 3.318896 3.318696 5.545514 7.060787 18 H 4.257336 2.763967 1.082253 3.706879 5.565969 19 H 3.455426 1.082252 2.763956 4.968782 6.029271 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 4.745840 2.415524 0.000000 14 H 5.925717 5.612006 5.119786 0.000000 15 S 5.782556 4.512661 3.388189 3.387916 0.000000 16 O 5.371505 4.487982 4.020468 4.019837 1.406341 17 O 7.060926 5.545848 3.882606 3.882269 1.409581 18 H 6.029261 4.968777 3.795231 1.794492 2.614873 19 H 5.565975 3.706875 1.794490 3.795215 2.614873 16 17 18 19 16 O 0.000000 17 O 2.641323 0.000000 18 H 3.746221 2.751402 0.000000 19 H 3.746367 2.751455 2.184372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8203064 0.6693042 0.6368648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6661905202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.595523178077E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639978 0.000052746 -0.000954668 2 6 0.000639990 -0.000052159 -0.000954843 3 6 0.000261031 0.000002560 -0.000090190 4 6 -0.000023812 -0.000006515 0.000495257 5 6 -0.000023706 0.000006204 0.000495218 6 6 0.000261178 -0.000002495 -0.000090152 7 6 0.001969347 0.000126277 -0.003210950 8 6 0.001969765 -0.000124512 -0.003211569 9 1 0.000014053 0.000001174 0.000007310 10 1 -0.000028795 0.000001343 0.000090639 11 1 -0.000028774 -0.000001396 0.000090625 12 1 0.000014081 -0.000001173 0.000007312 13 1 0.000248991 -0.000011419 -0.000460597 14 1 0.000249056 0.000011672 -0.000460670 15 16 -0.004453732 -0.000000123 0.005725071 16 8 -0.001319387 -0.000001470 0.002320330 17 8 -0.000641896 -0.000000820 0.000528517 18 1 0.000126323 0.000036069 -0.000163313 19 1 0.000126307 -0.000035962 -0.000163329 ------------------------------------------------------------------- Cartesian Forces: Max 0.005725071 RMS 0.001275887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 73 Maximum DWI gradient std dev = 0.004237037 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 3.17455 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707706 0.744087 -0.698574 2 6 0 0.707574 -0.743570 -0.699002 3 6 0 1.858710 -1.415764 -0.073586 4 6 0 2.896075 -0.728976 0.442664 5 6 0 2.896234 0.728447 0.443028 6 6 0 1.859007 1.415717 -0.072857 7 6 0 -0.297496 1.481347 -1.207670 8 6 0 -0.297719 -1.480359 -1.208603 9 1 0 1.836884 -2.505952 -0.063316 10 1 0 3.756822 -1.230078 0.884000 11 1 0 3.757100 1.229141 0.884594 12 1 0 1.837420 2.505905 -0.062045 13 1 0 -0.322374 2.561235 -1.142830 14 1 0 -0.322796 -2.560279 -1.144384 15 16 0 -1.884866 -0.000065 0.487375 16 8 0 -1.393976 -0.000825 1.804561 17 8 0 -3.111115 0.000167 -0.206303 18 1 0 -1.123769 -1.088577 -1.787498 19 1 0 -1.123679 1.090047 -1.786698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487657 0.000000 3 C 2.525940 1.472447 0.000000 4 C 2.874248 2.468431 1.346967 0.000000 5 C 2.468432 2.874247 2.437413 1.457422 0.000000 6 C 1.472447 2.525940 2.831481 2.437413 1.346967 7 C 1.346537 2.493826 3.785316 4.219956 3.673088 8 C 2.493826 1.346538 2.437749 3.673089 4.219957 9 H 3.498764 2.187562 1.090455 2.129682 3.440921 10 H 3.962194 3.469942 2.134076 1.089388 2.184236 11 H 3.469943 3.962193 3.393747 2.184236 1.089388 12 H 2.187561 3.498765 3.921743 3.440921 2.129682 13 H 2.135522 3.489916 4.660142 4.868028 4.029081 14 H 3.489917 2.135524 2.686167 4.029086 4.868034 15 S 2.946467 2.946360 4.041440 4.836394 4.836488 16 O 3.352260 3.352016 4.013658 4.559551 4.559772 17 O 3.921625 3.921516 5.169296 6.085979 6.086071 18 H 2.810465 2.158164 3.455390 4.611082 4.943404 19 H 2.158164 2.810466 4.255406 4.943412 4.611088 6 7 8 9 10 6 C 0.000000 7 C 2.437747 0.000000 8 C 3.785319 2.961706 0.000000 9 H 3.921743 4.665156 2.630600 0.000000 10 H 3.393746 5.307015 4.569566 2.492273 0.000000 11 H 2.134076 4.569565 5.307016 4.305425 2.459220 12 H 1.090455 2.630597 4.665159 5.011857 4.305424 13 H 2.686163 1.082119 4.042204 5.612854 5.926376 14 H 4.660148 4.042201 1.082119 2.415757 4.746268 15 S 4.041643 2.754542 2.754386 4.520415 5.787823 16 O 4.014124 3.531662 3.531282 4.494784 5.374870 17 O 5.169497 3.333629 3.333430 5.548313 7.061928 18 H 4.255400 2.761058 1.082114 3.707724 5.565707 19 H 3.455390 1.082112 2.761048 4.966507 6.027844 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 4.746265 2.415754 0.000000 14 H 5.926383 5.612862 5.121515 0.000000 15 S 5.787962 4.520748 3.414558 3.414293 0.000000 16 O 5.375197 4.495535 4.049641 4.049013 1.405685 17 O 7.062068 5.548651 3.900413 3.900077 1.408856 18 H 6.027833 4.966501 3.791960 1.794731 2.634231 19 H 5.565712 3.707720 1.794729 3.791947 2.634228 16 17 18 19 16 O 0.000000 17 O 2.644265 0.000000 18 H 3.762858 2.763166 0.000000 19 H 3.763004 2.763220 2.178624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8076753 0.6663101 0.6356620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3578332905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000391 0.000000 -0.000614 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.649727838544E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667094 0.000040940 -0.000976390 2 6 0.000667084 -0.000040316 -0.000976518 3 6 0.000264599 -0.000002439 -0.000130955 4 6 -0.000049274 -0.000006249 0.000504012 5 6 -0.000049164 0.000005939 0.000503989 6 6 0.000264766 0.000002541 -0.000130905 7 6 0.001750676 0.000007411 -0.002893935 8 6 0.001750978 -0.000005761 -0.002894316 9 1 0.000015632 0.000000672 -0.000000318 10 1 -0.000032277 0.000001479 0.000092514 11 1 -0.000032256 -0.000001534 0.000092504 12 1 0.000015662 -0.000000667 -0.000000314 13 1 0.000207686 -0.000018876 -0.000399111 14 1 0.000207734 0.000019101 -0.000399157 15 16 -0.003868027 0.000000056 0.005113902 16 8 -0.001419726 -0.000001494 0.002208134 17 8 -0.000604223 -0.000000910 0.000614538 18 1 0.000121523 0.000043114 -0.000163824 19 1 0.000121512 -0.000043008 -0.000163851 ------------------------------------------------------------------- Cartesian Forces: Max 0.005113902 RMS 0.001151890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 68 Maximum DWI gradient std dev = 0.003846908 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 3.41873 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711356 0.744197 -0.703792 2 6 0 0.711224 -0.743676 -0.704220 3 6 0 1.860171 -1.415802 -0.074365 4 6 0 2.895733 -0.729029 0.445369 5 6 0 2.895893 0.728498 0.445733 6 6 0 1.860469 1.415757 -0.073636 7 6 0 -0.288708 1.481168 -1.222422 8 6 0 -0.288930 -1.480171 -1.223356 9 1 0 1.837969 -2.505964 -0.063567 10 1 0 3.754816 -1.230039 0.890004 11 1 0 3.755095 1.229099 0.890598 12 1 0 1.838506 2.505918 -0.062296 13 1 0 -0.310486 2.561465 -1.166354 14 1 0 -0.310906 -2.560497 -1.167912 15 16 0 -1.892050 -0.000065 0.497074 16 8 0 -1.399838 -0.000831 1.813174 17 8 0 -3.113516 0.000163 -0.203729 18 1 0 -1.116649 -1.085225 -1.797489 19 1 0 -1.116559 1.086702 -1.796691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487874 0.000000 3 C 2.526173 1.472599 0.000000 4 C 2.874451 2.468573 1.346912 0.000000 5 C 2.468573 2.874451 2.437467 1.457527 0.000000 6 C 1.472599 2.526173 2.831559 2.437467 1.346912 7 C 1.346192 2.493658 3.785254 4.219854 3.673001 8 C 2.493658 1.346193 2.437819 3.673002 4.219855 9 H 3.498956 2.187612 1.090441 2.129644 3.440979 10 H 3.962379 3.470094 2.134057 1.089374 2.184261 11 H 3.470095 3.962378 3.393729 2.184261 1.089374 12 H 2.187612 3.498956 3.921798 3.440978 2.129643 13 H 2.135553 3.490189 4.660777 4.868762 4.029821 14 H 3.490190 2.135555 2.686958 4.029825 4.868767 15 S 2.962048 2.961942 4.050928 4.843235 4.843329 16 O 3.368578 3.368333 4.024003 4.566518 4.566740 17 O 3.928523 3.928412 5.172935 6.088031 6.088125 18 H 2.807946 2.157084 3.455415 4.610477 4.941875 19 H 2.157084 2.807948 4.253217 4.941883 4.610483 6 7 8 9 10 6 C 0.000000 7 C 2.437817 0.000000 8 C 3.785256 2.961338 0.000000 9 H 3.921798 4.665075 2.630791 0.000000 10 H 3.393728 5.306890 4.569545 2.492305 0.000000 11 H 2.134057 4.569545 5.306890 4.305404 2.459139 12 H 1.090441 2.630788 4.665077 5.011882 4.305403 13 H 2.686954 1.081971 4.042095 5.613451 5.927124 14 H 4.660783 4.042093 1.081971 2.416653 4.747129 15 S 4.051130 2.778745 2.778594 4.528453 5.792610 16 O 4.024471 3.556089 3.555710 4.503469 5.379001 17 O 5.173137 3.348231 3.348031 5.551353 7.062835 18 H 4.253212 2.757274 1.082002 3.708740 5.565498 19 H 3.455415 1.082001 2.757266 4.963890 6.026269 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 4.747125 2.416650 0.000000 14 H 5.927129 5.613458 5.121962 0.000000 15 S 5.792750 4.528785 3.439444 3.439187 0.000000 16 O 5.379331 4.504225 4.077945 4.077319 1.405130 17 O 7.062977 5.551696 3.917128 3.916791 1.408227 18 H 6.026259 4.963884 3.787689 1.794997 2.654023 19 H 5.565503 3.708735 1.794995 3.787677 2.654017 16 17 18 19 16 O 0.000000 17 O 2.646618 0.000000 18 H 3.780607 2.775900 0.000000 19 H 3.780754 2.775956 2.171927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7951950 0.6632762 0.6344719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0495437819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698928535462E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678197 0.000031986 -0.000983334 2 6 0.000678163 -0.000031337 -0.000983419 3 6 0.000267722 -0.000005380 -0.000170003 4 6 -0.000073970 -0.000006477 0.000507790 5 6 -0.000073855 0.000006172 0.000507782 6 6 0.000267899 0.000005513 -0.000169945 7 6 0.001556577 -0.000067187 -0.002597135 8 6 0.001556770 0.000068719 -0.002597327 9 1 0.000017559 0.000000281 -0.000007961 10 1 -0.000035546 0.000001641 0.000093330 11 1 -0.000035525 -0.000001696 0.000093324 12 1 0.000017589 -0.000000271 -0.000007955 13 1 0.000173641 -0.000022199 -0.000344366 14 1 0.000173674 0.000022398 -0.000344390 15 16 -0.003338123 0.000000232 0.004552209 16 8 -0.001491891 -0.000001514 0.002093747 17 8 -0.000569149 -0.000000987 0.000677501 18 1 0.000115136 0.000045654 -0.000159906 19 1 0.000115130 -0.000045550 -0.000159941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004552209 RMS 0.001039483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003476624 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 3.66291 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715385 0.744278 -0.709538 2 6 0 0.715253 -0.743754 -0.709967 3 6 0 1.861779 -1.415864 -0.075450 4 6 0 2.895229 -0.729077 0.448358 5 6 0 2.895389 0.728544 0.448721 6 6 0 1.862078 1.415819 -0.074721 7 6 0 -0.280109 1.480649 -1.236976 8 6 0 -0.280330 -1.479644 -1.237910 9 1 0 1.839297 -2.506001 -0.064367 10 1 0 3.752443 -1.229998 0.896656 11 1 0 3.752723 1.229053 0.897250 12 1 0 1.839837 2.505955 -0.063095 13 1 0 -0.299501 2.561225 -1.188695 14 1 0 -0.299919 -2.560243 -1.190254 15 16 0 -1.898858 -0.000064 0.506569 16 8 0 -1.406547 -0.000838 1.822145 17 8 0 -3.115998 0.000159 -0.200662 18 1 0 -1.109187 -1.081593 -1.808075 19 1 0 -1.109097 1.083076 -1.807281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488032 0.000000 3 C 2.526361 1.472707 0.000000 4 C 2.874581 2.468649 1.346874 0.000000 5 C 2.468649 2.874581 2.437538 1.457621 0.000000 6 C 1.472707 2.526361 2.831683 2.437537 1.346874 7 C 1.345898 2.493282 3.785052 4.219717 3.673013 8 C 2.493282 1.345899 2.438035 3.673013 4.219717 9 H 3.499106 2.187645 1.090425 2.129634 3.441057 10 H 3.962493 3.470187 2.134045 1.089362 2.184279 11 H 3.470187 3.962492 3.393730 2.184279 1.089362 12 H 2.187644 3.499106 3.921900 3.441056 2.129633 13 H 2.135621 3.490242 4.661296 4.869530 4.030778 14 H 3.490243 2.135623 2.687998 4.030781 4.869534 15 S 2.977789 2.977685 4.060249 4.849548 4.849641 16 O 3.386327 3.386082 4.035483 4.574155 4.574379 17 O 3.936009 3.935897 5.176781 6.089980 6.090075 18 H 2.805290 2.156051 3.455483 4.609892 4.940279 19 H 2.156051 2.805291 4.250887 4.940286 4.609896 6 7 8 9 10 6 C 0.000000 7 C 2.438033 0.000000 8 C 3.785053 2.960293 0.000000 9 H 3.921900 4.664791 2.631242 0.000000 10 H 3.393729 5.306738 4.569678 2.492364 0.000000 11 H 2.134045 4.569678 5.306738 4.305408 2.459051 12 H 1.090425 2.631239 4.664793 5.011957 4.305407 13 H 2.687995 1.081827 4.041213 5.613853 5.927926 14 H 4.661300 4.041211 1.081827 2.418018 4.748304 15 S 4.060451 2.802286 2.802141 4.536462 5.796733 16 O 4.035954 3.580766 3.580386 4.513343 5.383544 17 O 5.176987 3.362746 3.362545 5.554670 7.063489 18 H 4.250882 2.752927 1.081913 3.709854 5.565343 19 H 3.455483 1.081912 2.752920 4.961074 6.024629 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 4.748301 2.418014 0.000000 14 H 5.927930 5.613859 5.121468 0.000000 15 S 5.796873 4.536793 3.462956 3.462706 0.000000 16 O 5.383877 4.514105 4.105468 4.104842 1.404675 17 O 7.063634 5.555019 3.932928 3.932588 1.407695 18 H 6.024619 4.961068 3.782769 1.795278 2.674110 19 H 5.565347 3.709849 1.795276 3.782759 2.674101 16 17 18 19 16 O 0.000000 17 O 2.648391 0.000000 18 H 3.799336 2.789490 0.000000 19 H 3.799484 2.789549 2.164669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7828440 0.6602167 0.6332895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7410907003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000360 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.743632848480E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.49D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675409 0.000025174 -0.000976254 2 6 0.000675353 -0.000024512 -0.000976304 3 6 0.000269692 -0.000006163 -0.000204884 4 6 -0.000096532 -0.000007033 0.000505717 5 6 -0.000096419 0.000006738 0.000505727 6 6 0.000269877 0.000006324 -0.000204827 7 6 0.001386821 -0.000106647 -0.002324532 8 6 0.001386914 0.000108064 -0.002324576 9 1 0.000019585 0.000000044 -0.000015126 10 1 -0.000038429 0.000001803 0.000092940 11 1 -0.000038409 -0.000001858 0.000092938 12 1 0.000019615 -0.000000031 -0.000015118 13 1 0.000146308 -0.000022594 -0.000296554 14 1 0.000146327 0.000022770 -0.000296561 15 16 -0.002869191 0.000000401 0.004046678 16 8 -0.001536998 -0.000001530 0.001978670 17 8 -0.000535542 -0.000001052 0.000718096 18 1 0.000107810 0.000044595 -0.000152995 19 1 0.000107810 -0.000044493 -0.000153034 ------------------------------------------------------------------- Cartesian Forces: Max 0.004046678 RMS 0.000939014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003151382 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 3.90710 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719742 0.744339 -0.715772 2 6 0 0.719609 -0.743810 -0.716201 3 6 0 1.863536 -1.415940 -0.076857 4 6 0 2.894553 -0.729120 0.451613 5 6 0 2.894713 0.728586 0.451977 6 6 0 1.863836 1.415896 -0.076128 7 6 0 -0.271682 1.479919 -1.251277 8 6 0 -0.271903 -1.478904 -1.252212 9 1 0 1.840899 -2.506058 -0.065766 10 1 0 3.749697 -1.229955 0.903919 11 1 0 3.749979 1.229007 0.904513 12 1 0 1.841441 2.506013 -0.064494 13 1 0 -0.289266 2.560672 -1.209847 14 1 0 -0.289684 -2.559678 -1.211407 15 16 0 -1.905282 -0.000063 0.515841 16 8 0 -1.414073 -0.000845 1.831445 17 8 0 -3.118554 0.000154 -0.197143 18 1 0 -1.101482 -1.077872 -1.819092 19 1 0 -1.101392 1.079363 -1.818301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488149 0.000000 3 C 2.526516 1.472782 0.000000 4 C 2.874660 2.468681 1.346848 0.000000 5 C 2.468681 2.874659 2.437619 1.457706 0.000000 6 C 1.472782 2.526515 2.831837 2.437619 1.346848 7 C 1.345647 2.492776 3.784761 4.219565 3.673096 8 C 2.492776 1.345648 2.438344 3.673096 4.219565 9 H 3.499225 2.187664 1.090409 2.129642 3.441148 10 H 3.962558 3.470239 2.134038 1.089353 2.184292 11 H 3.470240 3.962557 3.393744 2.184292 1.089353 12 H 2.187663 3.499225 3.922035 3.441148 2.129641 13 H 2.135714 3.490145 4.661723 4.870306 4.031863 14 H 3.490146 2.135715 2.689181 4.031865 4.870309 15 S 2.993619 2.993516 4.069396 4.855312 4.855405 16 O 3.405405 3.405158 4.048065 4.582420 4.582646 17 O 3.944021 3.943906 5.180830 6.091812 6.091909 18 H 2.802610 2.155073 3.455575 4.609341 4.938686 19 H 2.155073 2.802611 4.248524 4.938694 4.609345 6 7 8 9 10 6 C 0.000000 7 C 2.438342 0.000000 8 C 3.784762 2.958823 0.000000 9 H 3.922035 4.664380 2.631849 0.000000 10 H 3.393744 5.306579 4.569917 2.492436 0.000000 11 H 2.134038 4.569917 5.306578 4.305431 2.458962 12 H 1.090409 2.631846 4.664382 5.012071 4.305430 13 H 2.689178 1.081690 4.039835 5.614114 5.928751 14 H 4.661727 4.039833 1.081690 2.419659 4.749670 15 S 4.069596 2.825191 2.825050 4.544463 5.800175 16 O 4.048540 3.605676 3.605295 4.524416 5.388464 17 O 5.181040 3.377215 3.377011 5.558284 7.063878 18 H 4.248519 2.748322 1.081841 3.710993 5.565237 19 H 3.455575 1.081840 2.748316 4.958195 6.022998 11 12 13 14 15 11 H 0.000000 12 H 2.492436 0.000000 13 H 4.749668 2.419656 0.000000 14 H 5.928754 5.614119 5.120350 0.000000 15 S 5.800315 4.544792 3.485236 3.484992 0.000000 16 O 5.388801 4.525185 4.132314 4.131685 1.404315 17 O 7.064026 5.558640 3.947998 3.947654 1.407258 18 H 6.022988 4.958190 3.777549 1.795562 2.694379 19 H 5.565241 3.710988 1.795561 3.777540 2.694368 16 17 18 19 16 O 0.000000 17 O 2.649609 0.000000 18 H 3.818916 2.803825 0.000000 19 H 3.819066 2.803888 2.157236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7706060 0.6571450 0.6321102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4323518623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784326390743E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661526 0.000019962 -0.000956783 2 6 0.000661455 -0.000019300 -0.000956800 3 6 0.000269908 -0.000005161 -0.000233448 4 6 -0.000115819 -0.000007805 0.000497260 5 6 -0.000115708 0.000007525 0.000497281 6 6 0.000270100 0.000005343 -0.000233390 7 6 0.001239811 -0.000120819 -0.002078247 8 6 0.001239813 0.000122125 -0.002078177 9 1 0.000021464 -0.000000025 -0.000021343 10 1 -0.000040771 0.000001954 0.000091289 11 1 -0.000040753 -0.000002006 0.000091289 12 1 0.000021494 0.000000042 -0.000021334 13 1 0.000124712 -0.000021128 -0.000255421 14 1 0.000124717 0.000021283 -0.000255414 15 16 -0.002462605 0.000000563 0.003599938 16 8 -0.001557186 -0.000001545 0.001864168 17 8 -0.000502384 -0.000001105 0.000737894 18 1 0.000100110 0.000041086 -0.000144361 19 1 0.000100116 -0.000040987 -0.000144402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599938 RMS 0.000850130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002897252 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 4.15130 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724373 0.744384 -0.722437 2 6 0 0.724240 -0.743850 -0.722866 3 6 0 1.865434 -1.416024 -0.078586 4 6 0 2.893705 -0.729159 0.455107 5 6 0 2.893866 0.728623 0.455470 6 6 0 1.865736 1.415981 -0.077856 7 6 0 -0.263407 1.479083 -1.265294 8 6 0 -0.263628 -1.478059 -1.266227 9 1 0 1.842787 -2.506128 -0.067777 10 1 0 3.746590 -1.229914 0.911729 11 1 0 3.746873 1.228961 0.912323 12 1 0 1.843332 2.506085 -0.066504 13 1 0 -0.279629 2.559941 -1.229844 14 1 0 -0.280047 -2.558935 -1.231403 15 16 0 -1.911329 -0.000062 0.524889 16 8 0 -1.422366 -0.000854 1.841041 17 8 0 -3.121167 0.000148 -0.193226 18 1 0 -1.093616 -1.074228 -1.830404 19 1 0 -1.093525 1.075727 -1.829617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488234 0.000000 3 C 2.526643 1.472833 0.000000 4 C 2.874707 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437703 1.457782 0.000000 6 C 1.472833 2.526643 2.832005 2.437703 1.346830 7 C 1.345431 2.492209 3.784426 4.219415 3.673226 8 C 2.492209 1.345432 2.438697 3.673226 4.219415 9 H 3.499322 2.187673 1.090393 2.129660 3.441245 10 H 3.962594 3.470268 2.134036 1.089345 2.184303 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499322 3.922189 3.441245 2.129660 13 H 2.135821 3.489959 4.662079 4.871066 4.032999 14 H 3.489960 2.135822 2.690413 4.033001 4.871068 15 S 3.009476 3.009375 4.078367 4.860536 4.860628 16 O 3.425680 3.425431 4.061687 4.591264 4.591492 17 O 3.952484 3.952367 5.185063 6.093514 6.093613 18 H 2.800004 2.154156 3.455671 4.608834 4.937156 19 H 2.154156 2.800005 4.246218 4.937163 4.608839 6 7 8 9 10 6 C 0.000000 7 C 2.438696 0.000000 8 C 3.784427 2.957143 0.000000 9 H 3.922189 4.663904 2.632526 0.000000 10 H 3.393767 5.306427 4.570221 2.492512 0.000000 11 H 2.134036 4.570221 5.306426 4.305465 2.458875 12 H 1.090393 2.632523 4.663906 5.012213 4.305464 13 H 2.690411 1.081561 4.038196 5.614277 5.929568 14 H 4.662083 4.038195 1.081561 2.421413 4.751117 15 S 4.078566 2.847503 2.847367 4.552473 5.802951 16 O 4.062167 3.630800 3.630417 4.536652 5.393729 17 O 5.185277 3.391663 3.391454 5.562194 7.063998 18 H 4.246213 2.743719 1.081783 3.712095 5.565170 19 H 3.455671 1.081782 2.743713 4.955370 6.021434 11 12 13 14 15 11 H 0.000000 12 H 2.492512 0.000000 13 H 4.751116 2.421409 0.000000 14 H 5.929570 5.614281 5.118877 0.000000 15 S 5.803090 4.552801 3.506444 3.506206 0.000000 16 O 5.394070 4.537427 4.158587 4.157955 1.404045 17 O 7.064149 5.562556 3.962507 3.962156 1.406910 18 H 6.021425 4.955365 3.772325 1.795842 2.714755 19 H 5.565174 3.712091 1.795841 3.772317 2.714741 16 17 18 19 16 O 0.000000 17 O 2.650315 0.000000 18 H 3.839233 2.818794 0.000000 19 H 3.839386 2.818861 2.149956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7584724 0.6540721 0.6309298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1233458128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000336 0.000000 -0.000556 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.821456245899E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639483 0.000015959 -0.000927020 2 6 0.000639395 -0.000015305 -0.000927009 3 6 0.000267945 -0.000002962 -0.000254244 4 6 -0.000131005 -0.000008708 0.000482362 5 6 -0.000130897 0.000008445 0.000482393 6 6 0.000268137 0.000003159 -0.000254189 7 6 0.001113202 -0.000118792 -0.001858833 8 6 0.001113125 0.000119997 -0.001858674 9 1 0.000022990 0.000000060 -0.000026262 10 1 -0.000042447 0.000002085 0.000088421 11 1 -0.000042430 -0.000002137 0.000088425 12 1 0.000023020 -0.000000040 -0.000026254 13 1 0.000107740 -0.000018672 -0.000220453 14 1 0.000107734 0.000018808 -0.000220436 15 16 -0.002116749 0.000000712 0.003211327 16 8 -0.001555314 -0.000001555 0.001751400 17 8 -0.000468913 -0.000001148 0.000739115 18 1 0.000092486 0.000036234 -0.000135013 19 1 0.000092497 -0.000036139 -0.000135057 ------------------------------------------------------------------- Cartesian Forces: Max 0.003211327 RMS 0.000772002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002743626 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 4.39550 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729225 0.744418 -0.729468 2 6 0 0.729092 -0.743880 -0.729897 3 6 0 1.867463 -1.416107 -0.080617 4 6 0 2.892696 -0.729194 0.458795 5 6 0 2.892858 0.728656 0.459159 6 6 0 1.867766 1.416066 -0.079887 7 6 0 -0.255262 1.478225 -1.279009 8 6 0 -0.255484 -1.477192 -1.279941 9 1 0 1.844954 -2.506205 -0.070368 10 1 0 3.743150 -1.229876 0.919994 11 1 0 3.743434 1.228918 0.920589 12 1 0 1.845502 2.506164 -0.069094 13 1 0 -0.270452 2.559136 -1.248753 14 1 0 -0.270871 -2.558118 -1.250311 15 16 0 -1.917027 -0.000059 0.533724 16 8 0 -1.431359 -0.000863 1.850893 17 8 0 -3.123819 0.000141 -0.188980 18 1 0 -1.085644 -1.070781 -1.841912 19 1 0 -1.085552 1.072288 -1.841130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526749 1.472869 0.000000 4 C 2.874736 2.468681 1.346817 0.000000 5 C 2.468682 2.874735 2.437786 1.457850 0.000000 6 C 1.472869 2.526749 2.832174 2.437786 1.346817 7 C 1.345245 2.491631 3.784080 4.219277 3.673383 8 C 2.491631 1.345245 2.439060 3.673383 4.219276 9 H 3.499402 2.187674 1.090378 2.129682 3.441341 10 H 3.962613 3.470285 2.134035 1.089339 2.184311 11 H 3.470286 3.962612 3.393794 2.184310 1.089339 12 H 2.187673 3.499402 3.922349 3.441340 2.129681 13 H 2.135934 3.489730 4.662380 4.871790 4.034123 14 H 3.489730 2.135935 2.691625 4.034125 4.871792 15 S 3.025319 3.025219 4.087172 4.865253 4.865345 16 O 3.447003 3.446752 4.076258 4.600636 4.600866 17 O 3.961316 3.961196 5.189450 6.095079 6.095180 18 H 2.797540 2.153302 3.455757 4.608376 4.935725 19 H 2.153302 2.797541 4.244033 4.935732 4.608379 6 7 8 9 10 6 C 0.000000 7 C 2.439059 0.000000 8 C 3.784081 2.955418 0.000000 9 H 3.922349 4.663411 2.633206 0.000000 10 H 3.393794 5.306291 4.570553 2.492585 0.000000 11 H 2.134035 4.570553 5.306290 4.305504 2.458794 12 H 1.090378 2.633203 4.663413 5.012369 4.305504 13 H 2.691623 1.081441 4.036477 5.614376 5.930352 14 H 4.662382 4.036476 1.081442 2.423154 4.752559 15 S 4.087370 2.869284 2.869152 4.560504 5.805106 16 O 4.076742 3.656117 3.655729 4.549969 5.399314 17 O 5.189669 3.406100 3.405885 5.566376 7.063853 18 H 4.244029 2.739312 1.081734 3.713114 5.565132 19 H 3.455756 1.081733 2.739306 4.952684 6.019978 11 12 13 14 15 11 H 0.000000 12 H 2.492585 0.000000 13 H 4.752558 2.423151 0.000000 14 H 5.930354 5.614380 5.117255 0.000000 15 S 5.805245 4.560830 3.526743 3.526510 0.000000 16 O 5.399659 4.550753 4.184388 4.183749 1.403855 17 O 7.064007 5.566747 3.976591 3.976232 1.406644 18 H 6.019969 4.952680 3.767317 1.796112 2.735195 19 H 5.565136 3.713110 1.796111 3.767310 2.735180 16 17 18 19 16 O 0.000000 17 O 2.650566 0.000000 18 H 3.860189 2.834293 0.000000 19 H 3.860346 2.834366 2.143070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7464414 0.6510063 0.6297449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8142168674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000328 0.000000 -0.000540 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.855422413758E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611925 0.000012888 -0.000889220 2 6 0.000611824 -0.000012247 -0.000889183 3 6 0.000263567 -0.000000176 -0.000266755 4 6 -0.000141620 -0.000009634 0.000461501 5 6 -0.000141516 0.000009390 0.000461540 6 6 0.000263761 0.000000383 -0.000266707 7 6 0.001004413 -0.000107905 -0.001665580 8 6 0.001004265 0.000109015 -0.001665353 9 1 0.000024024 0.000000263 -0.000029711 10 1 -0.000043382 0.000002195 0.000084479 11 1 -0.000043367 -0.000002243 0.000084484 12 1 0.000024053 -0.000000242 -0.000029702 13 1 0.000094346 -0.000015864 -0.000191009 14 1 0.000094331 0.000015984 -0.000190983 15 16 -0.001827750 0.000000848 0.002877699 16 8 -0.001534681 -0.000001566 0.001641489 17 8 -0.000434740 -0.000001179 0.000724395 18 1 0.000085266 0.000030947 -0.000125669 19 1 0.000085282 -0.000030856 -0.000125715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002877699 RMS 0.000703526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712268 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 4.63972 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734253 0.744444 -0.736798 2 6 0 0.734119 -0.743901 -0.737226 3 6 0 1.869606 -1.416186 -0.082915 4 6 0 2.891543 -0.729225 0.462628 5 6 0 2.891707 0.728684 0.462992 6 6 0 1.869910 1.416147 -0.082184 7 6 0 -0.247225 1.477400 -1.292428 8 6 0 -0.247448 -1.476358 -1.293358 9 1 0 1.847376 -2.506284 -0.073475 10 1 0 3.739419 -1.229842 0.928609 11 1 0 3.739705 1.228879 0.929204 12 1 0 1.847926 2.506245 -0.072200 13 1 0 -0.261622 2.558328 -1.266667 14 1 0 -0.262043 -2.557298 -1.268222 15 16 0 -1.922415 -0.000056 0.542372 16 8 0 -1.440977 -0.000873 1.860966 17 8 0 -3.126482 0.000133 -0.184482 18 1 0 -1.077601 -1.067603 -1.853555 19 1 0 -1.077507 1.069119 -1.852778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488345 0.000000 3 C 2.526838 1.472895 0.000000 4 C 2.874756 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437863 1.457909 0.000000 6 C 1.472895 2.526838 2.832333 2.437863 1.346808 7 C 1.345083 2.491076 3.783745 4.219156 3.673549 8 C 2.491076 1.345083 2.439407 3.673549 4.219155 9 H 3.499468 2.187671 1.090366 2.129703 3.441431 10 H 3.962626 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393822 2.184317 1.089334 12 H 2.187670 3.499468 3.922506 3.441430 2.129702 13 H 2.136048 3.489487 4.662634 4.872465 4.035195 14 H 3.489488 2.136049 2.692771 4.035196 4.872466 15 S 3.041125 3.041027 4.095830 4.869521 4.869613 16 O 3.469222 3.468967 4.091668 4.610486 4.610719 17 O 3.970432 3.970309 5.193955 6.096503 6.096606 18 H 2.795260 2.152511 3.455822 4.607962 4.934414 19 H 2.152510 2.795261 4.242007 4.934420 4.607965 6 7 8 9 10 6 C 0.000000 7 C 2.439406 0.000000 8 C 3.783746 2.953758 0.000000 9 H 3.922506 4.662932 2.633847 0.000000 10 H 3.393822 5.306175 4.570888 2.492650 0.000000 11 H 2.134036 4.570888 5.306173 4.305545 2.458721 12 H 1.090365 2.633844 4.662933 5.012530 4.305544 13 H 2.692769 1.081331 4.034799 5.614435 5.931087 14 H 4.662637 4.034798 1.081331 2.424804 4.753936 15 S 4.096027 2.890611 2.890482 4.568563 5.806713 16 O 4.092158 3.681606 3.681212 4.564254 5.405198 17 O 5.194179 3.420524 3.420303 5.570791 7.063456 18 H 4.242003 2.735220 1.081691 3.714025 5.565110 19 H 3.455821 1.081691 2.735215 4.950188 6.018647 11 12 13 14 15 11 H 0.000000 12 H 2.492650 0.000000 13 H 4.753935 2.424800 0.000000 14 H 5.931088 5.614438 5.115627 0.000000 15 S 5.806852 4.568886 3.546292 3.546065 0.000000 16 O 5.405547 4.565047 4.209807 4.209159 1.403735 17 O 7.063614 5.571171 3.990352 3.989983 1.406448 18 H 6.018639 4.950185 3.762663 1.796369 2.755691 19 H 5.565113 3.714021 1.796368 3.762657 2.755675 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 3.881703 2.850224 0.000000 19 H 3.881866 2.850305 2.136722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7345164 0.6479530 0.6285523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5051836497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000321 0.000000 -0.000525 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886575431696E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.51D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581003 0.000010556 -0.000845605 2 6 0.000580893 -0.000009936 -0.000845550 3 6 0.000256779 0.000002696 -0.000271332 4 6 -0.000147588 -0.000010500 0.000435599 5 6 -0.000147489 0.000010276 0.000435643 6 6 0.000256973 -0.000002485 -0.000271292 7 6 0.000910953 -0.000093387 -0.001496835 8 6 0.000910744 0.000094415 -0.001496550 9 1 0.000024505 0.000000534 -0.000031691 10 1 -0.000043558 0.000002280 0.000079667 11 1 -0.000043544 -0.000002325 0.000079673 12 1 0.000024534 -0.000000512 -0.000031683 13 1 0.000083661 -0.000013125 -0.000166395 14 1 0.000083636 0.000013232 -0.000166361 15 16 -0.001590202 0.000000977 0.002594184 16 8 -0.001498828 -0.000001576 0.001535493 17 8 -0.000399808 -0.000001205 0.000696644 18 1 0.000078658 0.000025843 -0.000116781 19 1 0.000078678 -0.000025758 -0.000116827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594184 RMS 0.000643498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002805461 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 4.88394 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739417 0.744465 -0.744357 2 6 0 0.739280 -0.743916 -0.744785 3 6 0 1.871842 -1.416258 -0.085437 4 6 0 2.890273 -0.729252 0.466550 5 6 0 2.890437 0.728709 0.466914 6 6 0 1.872148 1.416221 -0.084705 7 6 0 -0.239272 1.476638 -1.305568 8 6 0 -0.239497 -1.475587 -1.306496 9 1 0 1.850014 -2.506361 -0.077004 10 1 0 3.735451 -1.229812 0.937457 11 1 0 3.735739 1.228843 0.938053 12 1 0 1.850568 2.506325 -0.075728 13 1 0 -0.253045 2.557559 -1.283698 14 1 0 -0.253470 -2.556518 -1.285250 15 16 0 -1.927543 -0.000053 0.550870 16 8 0 -1.451142 -0.000884 1.871224 17 8 0 -3.129130 0.000125 -0.179815 18 1 0 -1.069498 -1.064724 -1.865301 19 1 0 -1.069402 1.066248 -1.864529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526913 1.472915 0.000000 4 C 2.874773 2.468667 1.346799 0.000000 5 C 2.468667 2.874772 2.437932 1.457961 0.000000 6 C 1.472915 2.526912 2.832479 2.437932 1.346799 7 C 1.344941 2.490563 3.783433 4.219052 3.673713 8 C 2.490563 1.344941 2.439725 3.673713 4.219051 9 H 3.499523 2.187664 1.090355 2.129720 3.441512 10 H 3.962637 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393848 2.184322 1.089330 12 H 2.187663 3.499523 3.922652 3.441512 2.129720 13 H 2.136160 3.489251 4.662853 4.873083 4.036188 14 H 3.489252 2.136161 2.693825 4.036189 4.873084 15 S 3.056893 3.056796 4.104370 4.873417 4.873508 16 O 3.492185 3.491926 4.107800 4.620769 4.621006 17 O 3.979749 3.979622 5.198535 6.097786 6.097892 18 H 2.793180 2.151780 3.455861 4.607587 4.933226 19 H 2.151779 2.793180 4.240156 4.933231 4.607590 6 7 8 9 10 6 C 0.000000 7 C 2.439724 0.000000 8 C 3.783434 2.952225 0.000000 9 H 3.922652 4.662485 2.634427 0.000000 10 H 3.393848 5.306077 4.571208 2.492706 0.000000 11 H 2.134037 4.571208 5.306076 4.305584 2.458655 12 H 1.090354 2.634424 4.662486 5.012686 4.305583 13 H 2.693823 1.081230 4.033233 5.614469 5.931763 14 H 4.662855 4.033232 1.081230 2.426318 4.755215 15 S 4.104564 2.911570 2.911445 4.576653 5.807862 16 O 4.108297 3.707251 3.706850 4.579372 5.411370 17 O 5.198765 3.434923 3.434693 5.575386 7.062827 18 H 4.240152 2.731501 1.081653 3.714819 5.565092 19 H 3.455860 1.081653 2.731496 4.947906 6.017444 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 4.755214 2.426315 0.000000 14 H 5.931764 5.614472 5.114078 0.000000 15 S 5.807999 4.576972 3.565244 3.565021 0.000000 16 O 5.411725 4.580175 4.234926 4.234267 1.403672 17 O 7.062988 5.575775 4.003859 4.003478 1.406312 18 H 6.017437 4.947903 3.758430 1.796611 2.776265 19 H 5.565094 3.714815 1.796611 3.758424 2.776249 16 17 18 19 16 O 0.000000 17 O 2.649983 0.000000 18 H 3.903720 2.866504 0.000000 19 H 3.903889 2.866594 2.130972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7227026 0.6449144 0.6273493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1964757197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000316 0.000000 -0.000512 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915219008965E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548386 0.000008816 -0.000798241 2 6 0.000548267 -0.000008217 -0.000798167 3 6 0.000247780 0.000005315 -0.000269008 4 6 -0.000149165 -0.000011207 0.000405884 5 6 -0.000149069 0.000011003 0.000405927 6 6 0.000247972 -0.000005104 -0.000268978 7 6 0.000830568 -0.000078477 -0.001350326 8 6 0.000830309 0.000079429 -0.001349994 9 1 0.000024444 0.000000824 -0.000032350 10 1 -0.000043012 0.000002336 0.000074228 11 1 -0.000042999 -0.000002378 0.000074235 12 1 0.000024472 -0.000000802 -0.000032344 13 1 0.000075015 -0.000010683 -0.000145913 14 1 0.000074984 0.000010778 -0.000145874 15 16 -0.001397761 0.000001090 0.002354913 16 8 -0.001451346 -0.000001584 0.001434375 17 8 -0.000364378 -0.000001223 0.000658858 18 1 0.000072754 0.000021272 -0.000108589 19 1 0.000072779 -0.000021190 -0.000108637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002354913 RMS 0.000590754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002998542 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 5.12817 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744681 0.744482 -0.752084 2 6 0 0.744544 -0.743927 -0.752510 3 6 0 1.874151 -1.416321 -0.088131 4 6 0 2.888914 -0.729275 0.470504 5 6 0 2.889079 0.728731 0.470869 6 6 0 1.874460 1.416286 -0.087400 7 6 0 -0.231379 1.475954 -1.318461 8 6 0 -0.231608 -1.474893 -1.319385 9 1 0 1.852825 -2.506433 -0.080854 10 1 0 3.731304 -1.229786 0.946425 11 1 0 3.731593 1.228812 0.947022 12 1 0 1.853382 2.506399 -0.079577 13 1 0 -0.244650 2.556852 -1.299965 14 1 0 -0.245079 -2.555800 -1.301512 15 16 0 -1.932469 -0.000048 0.559260 16 8 0 -1.461776 -0.000896 1.881641 17 8 0 -3.131734 0.000116 -0.175060 18 1 0 -1.061333 -1.062144 -1.877141 19 1 0 -1.061233 1.063677 -1.876375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488409 0.000000 3 C 2.526975 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526975 2.832607 2.437992 1.346792 7 C 1.344816 2.490100 3.783150 4.218964 3.673868 8 C 2.490100 1.344816 2.440007 3.673867 4.218964 9 H 3.499569 2.187656 1.090345 2.129734 3.441585 10 H 3.962648 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393871 2.184326 1.089326 12 H 2.187655 3.499568 3.922784 3.441584 2.129733 13 H 2.136267 3.489033 4.663042 4.873645 4.037095 14 H 3.489033 2.136267 2.694780 4.037096 4.873645 15 S 3.072635 3.072539 4.112822 4.877026 4.877116 16 O 3.515756 3.515493 4.124541 4.631451 4.631691 17 O 3.989189 3.989057 5.203147 6.098931 6.099040 18 H 2.791296 2.151103 3.455874 4.607243 4.932153 19 H 2.151103 2.791296 4.238477 4.932158 4.607245 6 7 8 9 10 6 C 0.000000 7 C 2.440006 0.000000 8 C 3.783150 2.950847 0.000000 9 H 3.922784 4.662080 2.634937 0.000000 10 H 3.393871 5.305996 4.571503 2.492752 0.000000 11 H 2.134038 4.571503 5.305995 4.305619 2.458598 12 H 1.090345 2.634935 4.662080 5.012832 4.305618 13 H 2.694778 1.081138 4.031813 5.614489 5.932377 14 H 4.663044 4.031812 1.081138 2.427683 4.756380 15 S 4.113014 2.932257 2.932134 4.584775 5.808655 16 O 4.125044 3.733043 3.732633 4.595180 5.417829 17 O 5.203383 3.449278 3.449038 5.580098 7.061988 18 H 4.238475 2.728165 1.081618 3.715499 5.565069 19 H 3.455873 1.081618 2.728160 4.945839 6.016359 11 12 13 14 15 11 H 0.000000 12 H 2.492752 0.000000 13 H 4.756380 2.427680 0.000000 14 H 5.932378 5.614492 5.112652 0.000000 15 S 5.808791 4.585091 3.583740 3.583521 0.000000 16 O 5.418188 4.595995 4.259822 4.259149 1.403653 17 O 7.062154 5.580497 4.017158 4.016762 1.406223 18 H 6.016353 4.945836 3.754628 1.796838 2.796959 19 H 5.565071 3.715496 1.796838 3.754622 2.796942 16 17 18 19 16 O 0.000000 17 O 2.649298 0.000000 18 H 3.926199 2.883060 0.000000 19 H 3.926376 2.883159 2.125821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7110056 0.6418902 0.6261333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8882848034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941616182484E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515313 0.000007549 -0.000748985 2 6 0.000515186 -0.000006974 -0.000748894 3 6 0.000236939 0.000007492 -0.000261211 4 6 -0.000146867 -0.000011685 0.000373710 5 6 -0.000146774 0.000011502 0.000373752 6 6 0.000237132 -0.000007285 -0.000261191 7 6 0.000761291 -0.000064869 -0.001223476 8 6 0.000760988 0.000065754 -0.001223103 9 1 0.000023902 0.000001087 -0.000031925 10 1 -0.000041827 0.000002360 0.000068417 11 1 -0.000041816 -0.000002399 0.000068425 12 1 0.000023930 -0.000001066 -0.000031920 13 1 0.000067919 -0.000008625 -0.000128900 14 1 0.000067882 0.000008711 -0.000128856 15 16 -0.001243688 0.000001200 0.002153597 16 8 -0.001395746 -0.000001594 0.001338948 17 8 -0.000328935 -0.000001237 0.000614034 18 1 0.000067571 0.000017367 -0.000101186 19 1 0.000067599 -0.000017289 -0.000101235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153597 RMS 0.000544258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003250060 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 5.37241 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750019 0.744495 -0.759920 2 6 0 0.749880 -0.743934 -0.760345 3 6 0 1.876513 -1.416375 -0.090951 4 6 0 2.887496 -0.729296 0.474438 5 6 0 2.887662 0.728750 0.474804 6 6 0 1.876824 1.416343 -0.090219 7 6 0 -0.223525 1.475349 -1.331141 8 6 0 -0.223756 -1.474279 -1.332061 9 1 0 1.855760 -2.506498 -0.084919 10 1 0 3.727037 -1.229763 0.955404 11 1 0 3.727327 1.228784 0.956002 12 1 0 1.856320 2.506467 -0.083641 13 1 0 -0.236378 2.556213 -1.315586 14 1 0 -0.236811 -2.555150 -1.317127 15 16 0 -1.937251 -0.000043 0.567587 16 8 0 -1.472810 -0.000909 1.892191 17 8 0 -3.134266 0.000106 -0.170294 18 1 0 -1.053091 -1.059844 -1.889084 19 1 0 -1.052988 1.061387 -1.888324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527028 1.472946 0.000000 4 C 2.874806 2.468665 1.346784 0.000000 5 C 2.468665 2.874805 2.438044 1.458046 0.000000 6 C 1.472945 2.527028 2.832718 2.438044 1.346784 7 C 1.344704 2.489688 3.782896 4.218889 3.674007 8 C 2.489688 1.344704 2.440254 3.674007 4.218889 9 H 3.499606 2.187647 1.090337 2.129743 3.441648 10 H 3.962659 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187646 3.499606 3.922901 3.441647 2.129743 13 H 2.136367 3.488835 4.663207 4.874151 4.037913 14 H 3.488836 2.136368 2.695637 4.037914 4.874151 15 S 3.088370 3.088277 4.121222 4.880438 4.880526 16 O 3.539814 3.539546 4.141782 4.642503 4.642747 17 O 3.998680 3.998543 5.207747 6.099945 6.100057 18 H 2.789598 2.150478 3.455862 4.606921 4.931183 19 H 2.150477 2.789597 4.236960 4.931187 4.606923 6 7 8 9 10 6 C 0.000000 7 C 2.440253 0.000000 8 C 3.782896 2.949629 0.000000 9 H 3.922901 4.661716 2.635379 0.000000 10 H 3.393890 5.305927 4.571767 2.492790 0.000000 11 H 2.134038 4.571767 5.305925 4.305649 2.458547 12 H 1.090337 2.635377 4.661717 5.012965 4.305648 13 H 2.695636 1.081053 4.030546 5.614501 5.932931 14 H 4.663209 4.030546 1.081053 2.428901 4.757430 15 S 4.121411 2.952763 2.952642 4.592930 5.809197 16 O 4.142293 3.758978 3.758557 4.611541 5.424579 17 O 5.207990 3.463571 3.463319 5.584864 7.060967 18 H 4.236959 2.725194 1.081586 3.716078 5.565034 19 H 3.455861 1.081585 2.725189 4.943975 6.015380 11 12 13 14 15 11 H 0.000000 12 H 2.492790 0.000000 13 H 4.757430 2.428898 0.000000 14 H 5.932931 5.614504 5.111364 0.000000 15 S 5.809332 4.593242 3.601910 3.601696 0.000000 16 O 5.424944 4.612369 4.284562 4.283872 1.403668 17 O 7.061137 5.585276 4.030278 4.029864 1.406169 18 H 6.015375 4.943973 3.751239 1.797050 2.817827 19 H 5.565036 3.716074 1.797050 3.751233 2.817810 16 17 18 19 16 O 0.000000 17 O 2.648449 0.000000 18 H 3.949120 2.899831 0.000000 19 H 3.949306 2.899942 2.121231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6994300 0.6388786 0.6249014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5807435115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965997063736E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482701 0.000006657 -0.000699449 2 6 0.000482564 -0.000006106 -0.000699343 3 6 0.000224763 0.000009161 -0.000249519 4 6 -0.000141394 -0.000011905 0.000340428 5 6 -0.000141305 0.000011744 0.000340474 6 6 0.000224958 -0.000008959 -0.000249514 7 6 0.000701421 -0.000053231 -0.001113660 8 6 0.000701088 0.000054052 -0.001113263 9 1 0.000022977 0.000001296 -0.000030688 10 1 -0.000040118 0.000002354 0.000062472 11 1 -0.000040109 -0.000002388 0.000062479 12 1 0.000023002 -0.000001276 -0.000030684 13 1 0.000062018 -0.000006951 -0.000114748 14 1 0.000061981 0.000007030 -0.000114703 15 16 -0.001121318 0.000001303 0.001984051 16 8 -0.001335318 -0.000001607 0.001249819 17 8 -0.000294074 -0.000001248 0.000565026 18 1 0.000063065 0.000014127 -0.000094564 19 1 0.000063097 -0.000014052 -0.000094614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984051 RMS 0.000503148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003518671 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 5.61665 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755407 0.744506 -0.767815 2 6 0 0.755267 -0.743939 -0.768239 3 6 0 1.878910 -1.416421 -0.093850 4 6 0 2.886050 -0.729314 0.478305 5 6 0 2.886218 0.728766 0.478670 6 6 0 1.879223 1.416391 -0.093119 7 6 0 -0.215687 1.474820 -1.343642 8 6 0 -0.215923 -1.473741 -1.344557 9 1 0 1.858773 -2.506554 -0.089103 10 1 0 3.722708 -1.229743 0.964299 11 1 0 3.723000 1.228759 0.964899 12 1 0 1.859337 2.506526 -0.087825 13 1 0 -0.228182 2.555644 -1.330668 14 1 0 -0.228621 -2.554570 -1.332202 15 16 0 -1.941944 -0.000037 0.575891 16 8 0 -1.484183 -0.000923 1.902857 17 8 0 -3.136702 0.000095 -0.165584 18 1 0 -1.044755 -1.057798 -1.901144 19 1 0 -1.044648 1.059350 -1.900392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874822 2.468669 1.346777 0.000000 5 C 2.468669 2.874821 2.438089 1.458081 0.000000 6 C 1.472958 2.527072 2.832812 2.438089 1.346777 7 C 1.344604 2.489324 3.782670 4.218824 3.674130 8 C 2.489324 1.344604 2.440466 3.674130 4.218823 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470361 2.134038 1.089319 2.184333 11 H 3.470361 3.962669 3.393906 2.184333 1.089319 12 H 2.187638 3.499637 3.923001 3.441701 2.129749 13 H 2.136462 3.488660 4.663353 4.874605 4.038647 14 H 3.488661 2.136463 2.696403 4.038648 4.874606 15 S 3.104126 3.104033 4.129603 4.883738 4.883825 16 O 3.564255 3.563981 4.159432 4.653906 4.654154 17 O 4.008160 4.008017 5.212296 6.100834 6.100950 18 H 2.788068 2.149898 3.455827 4.606616 4.930302 19 H 2.149897 2.788067 4.235591 4.930305 4.606618 6 7 8 9 10 6 C 0.000000 7 C 2.440466 0.000000 8 C 3.782670 2.948561 0.000000 9 H 3.923001 4.661394 2.635760 0.000000 10 H 3.393906 5.305866 4.571998 2.492821 0.000000 11 H 2.134039 4.571998 5.305865 4.305674 2.458502 12 H 1.090329 2.635758 4.661395 5.013081 4.305674 13 H 2.696402 1.080974 4.029428 5.614510 5.933428 14 H 4.663354 4.029427 1.080975 2.429983 4.758371 15 S 4.129789 2.973176 2.973058 4.601119 5.809589 16 O 4.159951 3.785056 3.784623 4.628331 5.431630 17 O 5.212547 3.477781 3.477517 5.589625 7.059791 18 H 4.235589 2.722557 1.081555 3.716566 5.564984 19 H 3.455826 1.081555 2.722552 4.942297 6.014490 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.758371 2.429981 0.000000 14 H 5.933428 5.614512 5.110215 0.000000 15 S 5.809721 4.601426 3.619870 3.619659 0.000000 16 O 5.432001 4.629173 4.309206 4.308498 1.403704 17 O 7.059966 5.590049 4.043234 4.042802 1.406141 18 H 6.014486 4.942296 3.748226 1.797247 2.838927 19 H 5.564985 3.716563 1.797247 3.748221 2.838912 16 17 18 19 16 O 0.000000 17 O 2.647502 0.000000 18 H 3.972468 2.916770 0.000000 19 H 3.972666 2.916895 2.117149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6879796 0.6358766 0.6236510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2739306136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988566315800E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451248 0.000006041 -0.000650995 2 6 0.000451106 -0.000005518 -0.000650875 3 6 0.000211767 0.000010327 -0.000235395 4 6 -0.000133491 -0.000011849 0.000307235 5 6 -0.000133406 0.000011708 0.000307272 6 6 0.000211956 -0.000010132 -0.000235400 7 6 0.000649502 -0.000043636 -0.001018413 8 6 0.000649143 0.000044407 -0.001017989 9 1 0.000021781 0.000001437 -0.000028914 10 1 -0.000038023 0.000002318 0.000056606 11 1 -0.000038015 -0.000002350 0.000056614 12 1 0.000021807 -0.000001417 -0.000028910 13 1 0.000057062 -0.000005617 -0.000102932 14 1 0.000057018 0.000005688 -0.000102881 15 16 -0.001024373 0.000001408 0.001840529 16 8 -0.001272990 -0.000001625 0.001167426 17 8 -0.000260468 -0.000001261 0.000514410 18 1 0.000059171 0.000011478 -0.000088669 19 1 0.000059205 -0.000011407 -0.000088719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840529 RMS 0.000466719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003772186 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 5.86089 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760828 0.744516 -0.775728 2 6 0 0.760686 -0.743942 -0.776151 3 6 0 1.881326 -1.416459 -0.096792 4 6 0 2.884606 -0.729331 0.482063 5 6 0 2.884774 0.728781 0.482429 6 6 0 1.881641 1.416431 -0.096060 7 6 0 -0.207849 1.474360 -1.355995 8 6 0 -0.208088 -1.473271 -1.356904 9 1 0 1.861824 -2.506602 -0.093324 10 1 0 3.718371 -1.229726 0.973029 11 1 0 3.718664 1.228737 0.973630 12 1 0 1.862392 2.506577 -0.092045 13 1 0 -0.220026 2.555140 -1.345303 14 1 0 -0.220472 -2.554055 -1.346830 15 16 0 -1.946596 -0.000030 0.584209 16 8 0 -1.495846 -0.000938 1.913624 17 8 0 -3.139021 0.000083 -0.160986 18 1 0 -1.036308 -1.055978 -1.913339 19 1 0 -1.036195 1.057540 -1.912594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472971 0.000000 4 C 2.874838 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458112 0.000000 6 C 1.472970 2.527109 2.832891 2.438126 1.346769 7 C 1.344513 2.489004 3.782470 4.218765 3.674235 8 C 2.489004 1.344514 2.440648 3.674235 4.218765 9 H 3.499662 2.187631 1.090323 2.129753 3.441747 10 H 3.962681 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187630 3.499662 3.923085 3.441747 2.129752 13 H 2.136551 3.488506 4.663482 4.875013 4.039304 14 H 3.488507 2.136552 2.697087 4.039304 4.875013 15 S 3.119923 3.119833 4.137997 4.887005 4.887091 16 O 3.588997 3.588716 4.177412 4.665649 4.665902 17 O 4.017576 4.017426 5.216762 6.101609 6.101728 18 H 2.786688 2.149359 3.455774 4.606322 4.929497 19 H 2.149358 2.786686 4.234352 4.929499 4.606323 6 7 8 9 10 6 C 0.000000 7 C 2.440647 0.000000 8 C 3.782470 2.947632 0.000000 9 H 3.923085 4.661110 2.636085 0.000000 10 H 3.393917 5.305811 4.572197 2.492847 0.000000 11 H 2.134038 4.572197 5.305810 4.305694 2.458462 12 H 1.090323 2.636084 4.661110 5.013180 4.305694 13 H 2.697086 1.080901 4.028446 5.614516 5.933873 14 H 4.663483 4.028446 1.080902 2.430944 4.759210 15 S 4.138179 2.993569 2.993454 4.609340 5.809920 16 O 4.177941 3.811280 3.810832 4.645443 5.438998 17 O 5.217021 3.491892 3.491613 5.594328 7.058487 18 H 4.234352 2.720218 1.081527 3.716979 5.564914 19 H 3.455773 1.081526 2.720213 4.940787 6.013676 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.759210 2.430942 0.000000 14 H 5.933873 5.614518 5.109195 0.000000 15 S 5.810051 4.609641 3.637713 3.637507 0.000000 16 O 5.439376 4.646301 4.333805 4.333076 1.403753 17 O 7.058668 5.594766 4.056040 4.055586 1.406128 18 H 6.013673 4.940786 3.745551 1.797430 2.860313 19 H 5.564915 3.716976 1.797430 3.745546 2.860299 16 17 18 19 16 O 0.000000 17 O 2.646514 0.000000 18 H 3.996239 2.933838 0.000000 19 H 3.996449 2.933978 2.113518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6766586 0.6328812 0.6223792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9678892887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100950910362E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421440 0.000005649 -0.000604698 2 6 0.000421305 -0.000005151 -0.000604581 3 6 0.000198523 0.000011051 -0.000220123 4 6 -0.000123943 -0.000011567 0.000275127 5 6 -0.000123861 0.000011442 0.000275158 6 6 0.000198709 -0.000010865 -0.000220133 7 6 0.000604324 -0.000035894 -0.000935542 8 6 0.000603925 0.000036621 -0.000935073 9 1 0.000020412 0.000001511 -0.000026835 10 1 -0.000035679 0.000002254 0.000050987 11 1 -0.000035669 -0.000002284 0.000050993 12 1 0.000020443 -0.000001492 -0.000026835 13 1 0.000052855 -0.000004562 -0.000093003 14 1 0.000052801 0.000004627 -0.000092942 15 16 -0.000947348 0.000001510 0.001718059 16 8 -0.001211276 -0.000001644 0.001091853 17 8 -0.000228614 -0.000001275 0.000464456 18 1 0.000055810 0.000009333 -0.000083408 19 1 0.000055845 -0.000009264 -0.000083461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718059 RMS 0.000434413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003992812 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 6.10513 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766267 0.744523 -0.783627 2 6 0 0.766122 -0.743943 -0.784048 3 6 0 1.883749 -1.416490 -0.099746 4 6 0 2.883187 -0.729345 0.485680 5 6 0 2.883356 0.728794 0.486047 6 6 0 1.884067 1.416465 -0.099014 7 6 0 -0.199995 1.473962 -1.368223 8 6 0 -0.200240 -1.472863 -1.369126 9 1 0 1.864879 -2.506642 -0.097515 10 1 0 3.714070 -1.229710 0.981529 11 1 0 3.714366 1.228716 0.982131 12 1 0 1.865452 2.506620 -0.096236 13 1 0 -0.211883 2.554695 -1.359566 14 1 0 -0.212338 -2.553600 -1.361083 15 16 0 -1.951246 -0.000022 0.592568 16 8 0 -1.507762 -0.000955 1.924482 17 8 0 -3.141208 0.000070 -0.156545 18 1 0 -1.027733 -1.054357 -1.925679 19 1 0 -1.027614 1.055930 -1.924944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472983 0.000000 4 C 2.874853 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458139 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 C 1.344431 2.488724 3.782292 4.218712 3.674323 8 C 2.488724 1.344432 2.440802 3.674323 4.218711 9 H 3.499682 2.187625 1.090317 2.129753 3.441785 10 H 3.962691 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184336 1.089311 12 H 2.187624 3.499682 3.923154 3.441784 2.129753 13 H 2.136634 3.488371 4.663596 4.875378 4.039890 14 H 3.488372 2.136635 2.697697 4.039890 4.875378 15 S 3.135783 3.135694 4.146428 4.890304 4.890388 16 O 3.613973 3.613685 4.195663 4.677727 4.677985 17 O 4.026885 4.026729 5.221117 6.102281 6.102404 18 H 2.785442 2.148859 3.455705 4.606037 4.928759 19 H 2.148857 2.785440 4.233231 4.928760 4.606037 6 7 8 9 10 6 C 0.000000 7 C 2.440801 0.000000 8 C 3.782293 2.946825 0.000000 9 H 3.923154 4.660859 2.636363 0.000000 10 H 3.393925 5.305760 4.572366 2.492869 0.000000 11 H 2.134038 4.572366 5.305759 4.305709 2.458427 12 H 1.090317 2.636362 4.660860 5.013262 4.305709 13 H 2.697696 1.080834 4.027586 5.614521 5.934270 14 H 4.663598 4.027587 1.080834 2.431798 4.759957 15 S 4.146606 3.014002 3.013888 4.617593 5.810269 16 O 4.196203 3.837648 3.837184 4.662794 5.446699 17 O 5.221386 3.505889 3.505592 5.598928 7.057083 18 H 4.233231 2.718143 1.081500 3.717327 5.564827 19 H 3.455704 1.081500 2.718138 4.939426 6.012928 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.759957 2.431796 0.000000 14 H 5.934270 5.614523 5.108295 0.000000 15 S 5.810397 4.617887 3.655515 3.655312 0.000000 16 O 5.447085 4.663668 4.358397 4.357643 1.403807 17 O 7.057269 5.599382 4.068700 4.068221 1.406123 18 H 6.012926 4.939427 3.743175 1.797600 2.882025 19 H 5.564828 3.717325 1.797600 3.743170 2.882013 16 17 18 19 16 O 0.000000 17 O 2.645529 0.000000 18 H 4.020426 2.951005 0.000000 19 H 4.020650 2.951162 2.110288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6654717 0.6298896 0.6210834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6626536077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102899504677E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393648 0.000005422 -0.000561305 2 6 0.000393499 -0.000004944 -0.000561164 3 6 0.000185530 0.000011412 -0.000204790 4 6 -0.000113485 -0.000011106 0.000244910 5 6 -0.000113402 0.000010996 0.000244936 6 6 0.000185722 -0.000011234 -0.000204815 7 6 0.000564848 -0.000029726 -0.000863173 8 6 0.000564422 0.000030408 -0.000862681 9 1 0.000018981 0.000001525 -0.000024651 10 1 -0.000033203 0.000002173 0.000045727 11 1 -0.000033195 -0.000002199 0.000045734 12 1 0.000019008 -0.000001507 -0.000024651 13 1 0.000049238 -0.000003730 -0.000084583 14 1 0.000049184 0.000003790 -0.000084521 15 16 -0.000885465 0.000001618 0.001612413 16 8 -0.001152115 -0.000001670 0.001023124 17 8 -0.000199046 -0.000001292 0.000416915 18 1 0.000052895 0.000007594 -0.000078685 19 1 0.000052934 -0.000007528 -0.000078740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612413 RMS 0.000405763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004166082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 6.34938 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771713 0.744529 -0.791485 2 6 0 0.771565 -0.743943 -0.791904 3 6 0 1.886170 -1.416515 -0.102689 4 6 0 2.881814 -0.729358 0.489134 5 6 0 2.881985 0.728805 0.489501 6 6 0 1.886490 1.416492 -0.101958 7 6 0 -0.192117 1.473618 -1.380345 8 6 0 -0.192369 -1.472509 -1.381240 9 1 0 1.867913 -2.506673 -0.101628 10 1 0 3.709844 -1.229697 0.989751 11 1 0 3.710141 1.228697 0.990354 12 1 0 1.868490 2.506654 -0.100350 13 1 0 -0.203735 2.554304 -1.373512 14 1 0 -0.204199 -2.553198 -1.375018 15 16 0 -1.955924 -0.000013 0.600987 16 8 0 -1.519903 -0.000974 1.935420 17 8 0 -3.143253 0.000056 -0.152291 18 1 0 -1.019021 -1.052914 -1.938172 19 1 0 -1.018895 1.054497 -1.937447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472995 0.000000 4 C 2.874867 2.468689 1.346754 0.000000 5 C 2.468689 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344356 2.488478 3.782135 4.218662 3.674395 8 C 2.488478 1.344357 2.440932 3.674395 4.218662 9 H 3.499696 2.187619 1.090312 2.129753 3.441816 10 H 3.962700 3.470409 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187618 3.499696 3.923209 3.441815 2.129752 13 H 2.136712 3.488253 4.663699 4.875705 4.040412 14 H 3.488254 2.136712 2.698242 4.040412 4.875705 15 S 3.151717 3.151630 4.154915 4.893686 4.893768 16 O 3.639133 3.638836 4.214141 4.690139 4.690403 17 O 4.036058 4.035894 5.225345 6.102861 6.102988 18 H 2.784316 2.148393 3.455624 4.605760 4.928079 19 H 2.148391 2.784314 4.232214 4.928080 4.605759 6 7 8 9 10 6 C 0.000000 7 C 2.440932 0.000000 8 C 3.782135 2.946127 0.000000 9 H 3.923210 4.660639 2.636600 0.000000 10 H 3.393930 5.305711 4.572507 2.492888 0.000000 11 H 2.134037 4.572508 5.305710 4.305720 2.458394 12 H 1.090312 2.636599 4.660639 5.013328 4.305720 13 H 2.698241 1.080770 4.026837 5.614526 5.934625 14 H 4.663700 4.026837 1.080771 2.432556 4.760622 15 S 4.155089 3.034514 3.034402 4.625877 5.810696 16 O 4.214693 3.864160 3.863677 4.680320 5.454751 17 O 5.225624 3.519759 3.519444 5.603395 7.055600 18 H 4.232215 2.716303 1.081475 3.717620 5.564724 19 H 3.455623 1.081474 2.716297 4.938200 6.012238 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 4.760622 2.432555 0.000000 14 H 5.934625 5.614527 5.107502 0.000000 15 S 5.810820 4.626164 3.673329 3.673130 0.000000 16 O 5.455145 4.681214 4.383009 4.382228 1.403861 17 O 7.055793 5.603865 4.081217 4.080711 1.406122 18 H 6.012237 4.938201 3.741063 1.797757 2.904086 19 H 5.564724 3.717618 1.797757 3.741058 2.904076 16 17 18 19 16 O 0.000000 17 O 2.644580 0.000000 18 H 4.045019 2.968245 0.000000 19 H 4.045260 2.968421 2.107410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6544252 0.6268996 0.6197611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3582640836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104718031669E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368098 0.000005305 -0.000521348 2 6 0.000367947 -0.000004851 -0.000521198 3 6 0.000173167 0.000011491 -0.000190077 4 6 -0.000102703 -0.000010517 0.000217060 5 6 -0.000102624 0.000010422 0.000217082 6 6 0.000173361 -0.000011321 -0.000190114 7 6 0.000530208 -0.000024840 -0.000799728 8 6 0.000529759 0.000025483 -0.000799212 9 1 0.000017562 0.000001495 -0.000022505 10 1 -0.000030716 0.000002076 0.000040920 11 1 -0.000030708 -0.000002100 0.000040925 12 1 0.000017589 -0.000001479 -0.000022506 13 1 0.000046110 -0.000003070 -0.000077394 14 1 0.000046053 0.000003126 -0.000077331 15 16 -0.000834951 0.000001733 0.001520294 16 8 -0.001096876 -0.000001702 0.000960972 17 8 -0.000172045 -0.000001314 0.000373058 18 1 0.000050363 0.000006184 -0.000074420 19 1 0.000050404 -0.000006121 -0.000074477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520294 RMS 0.000380374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004293843 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 6.59362 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777158 0.744534 -0.799285 2 6 0 0.777008 -0.743941 -0.799702 3 6 0 1.888584 -1.416534 -0.105608 4 6 0 2.880506 -0.729370 0.492409 5 6 0 2.880677 0.728815 0.492776 6 6 0 1.888907 1.416514 -0.104877 7 6 0 -0.184210 1.473321 -1.392371 8 6 0 -0.184468 -1.472203 -1.393258 9 1 0 1.870908 -2.506697 -0.105634 10 1 0 3.705721 -1.229684 0.997665 11 1 0 3.706020 1.228680 0.998269 12 1 0 1.871490 2.506681 -0.104355 13 1 0 -0.195569 2.553960 -1.387181 14 1 0 -0.196044 -2.552843 -1.388675 15 16 0 -1.960650 -0.000003 0.609476 16 8 0 -1.532251 -0.000994 1.946429 17 8 0 -3.145151 0.000040 -0.148239 18 1 0 -1.010167 -1.051627 -1.950817 19 1 0 -1.010034 1.053221 -1.950102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527186 1.473007 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344288 2.488262 3.781996 4.218616 3.674453 8 C 2.488262 1.344288 2.441042 3.674453 4.218616 9 H 3.499706 2.187615 1.090307 2.129750 3.441841 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184336 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.136784 3.488150 4.663791 4.875997 4.040877 14 H 3.488151 2.136784 2.698728 4.040877 4.875997 15 S 3.167733 3.167648 4.163472 4.897189 4.897269 16 O 3.664441 3.664135 4.232815 4.702885 4.703155 17 O 4.045076 4.044903 5.229434 6.103360 6.103492 18 H 2.783298 2.147960 3.455533 4.605490 4.927453 19 H 2.147958 2.783295 4.231292 4.927453 4.605489 6 7 8 9 10 6 C 0.000000 7 C 2.441041 0.000000 8 C 3.781996 2.945525 0.000000 9 H 3.923253 4.660445 2.636802 0.000000 10 H 3.393932 5.305664 4.572625 2.492904 0.000000 11 H 2.134037 4.572625 5.305664 4.305726 2.458364 12 H 1.090306 2.636801 4.660446 5.013379 4.305726 13 H 2.698727 1.080711 4.026183 5.614530 5.934941 14 H 4.663792 4.026184 1.080712 2.433231 4.761212 15 S 4.163641 3.055129 3.055018 4.634191 5.811245 16 O 4.233381 3.890811 3.890306 4.697979 5.463167 17 O 5.229725 3.533496 3.533159 5.607708 7.054060 18 H 4.231294 2.714670 1.081451 3.717866 5.564607 19 H 3.455532 1.081451 2.714664 4.937095 6.011600 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.761212 2.433230 0.000000 14 H 5.934941 5.614531 5.106804 0.000000 15 S 5.811365 4.634470 3.691188 3.690993 0.000000 16 O 5.463570 4.698894 4.407660 4.406847 1.403913 17 O 7.054260 5.608196 4.093594 4.093058 1.406120 18 H 6.011600 4.937097 3.739186 1.797902 2.926504 19 H 5.564607 3.717864 1.797903 3.739181 2.926497 16 17 18 19 16 O 0.000000 17 O 2.643687 0.000000 18 H 4.070003 2.985539 0.000000 19 H 4.070262 2.985737 2.104847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6435262 0.6239095 0.6184104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0547779870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106420841175E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344904 0.000005263 -0.000485074 2 6 0.000344750 -0.000004827 -0.000484915 3 6 0.000161722 0.000011366 -0.000176482 4 6 -0.000092091 -0.000009847 0.000191873 5 6 -0.000092013 0.000009766 0.000191888 6 6 0.000161916 -0.000011204 -0.000176531 7 6 0.000499705 -0.000020980 -0.000743922 8 6 0.000499234 0.000021585 -0.000743384 9 1 0.000016212 0.000001437 -0.000020489 10 1 -0.000028307 0.000001972 0.000036601 11 1 -0.000028300 -0.000001994 0.000036605 12 1 0.000016240 -0.000001422 -0.000020492 13 1 0.000043378 -0.000002548 -0.000071213 14 1 0.000043319 0.000002599 -0.000071147 15 16 -0.000792874 0.000001858 0.001439135 16 8 -0.001046358 -0.000001742 0.000905041 17 8 -0.000147769 -0.000001343 0.000333641 18 1 0.000048144 0.000005042 -0.000070540 19 1 0.000048188 -0.000004982 -0.000070597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439135 RMS 0.000357893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004379917 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 6.83786 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782598 0.744537 -0.807016 2 6 0 0.782445 -0.743937 -0.807430 3 6 0 1.890988 -1.416548 -0.108494 4 6 0 2.879272 -0.729380 0.495497 5 6 0 2.879445 0.728823 0.495864 6 6 0 1.891315 1.416531 -0.107764 7 6 0 -0.176271 1.473067 -1.404305 8 6 0 -0.176537 -1.471939 -1.405183 9 1 0 1.873854 -2.506715 -0.109514 10 1 0 3.701721 -1.229673 1.005254 11 1 0 3.702022 1.228663 1.005860 12 1 0 1.874442 2.506702 -0.108237 13 1 0 -0.187382 2.553659 -1.400602 14 1 0 -0.187868 -2.552531 -1.402083 15 16 0 -1.965435 0.000009 0.618038 16 8 0 -1.544795 -0.001016 1.957501 17 8 0 -3.146901 0.000023 -0.144394 18 1 0 -1.001174 -1.050479 -1.963604 19 1 0 -1.001032 1.052084 -1.962901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874893 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344225 2.488073 3.781873 4.218574 3.674499 8 C 2.488073 1.344226 2.441133 3.674499 4.218573 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393931 2.184335 1.089297 12 H 2.187611 3.499711 3.923284 3.441860 2.129747 13 H 2.136851 3.488060 4.663873 4.876259 4.041292 14 H 3.488060 2.136851 2.699162 4.041292 4.876259 15 S 3.183831 3.183749 4.172108 4.900837 4.900914 16 O 3.689873 3.689556 4.251668 4.715966 4.716243 17 O 4.053928 4.053746 5.233382 6.103790 6.103927 18 H 2.782376 2.147557 3.455436 4.605229 4.926875 19 H 2.147555 2.782373 4.230455 4.926874 4.605228 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781873 2.945006 0.000000 9 H 3.923285 4.660275 2.636972 0.000000 10 H 3.393932 5.305620 4.572722 2.492919 0.000000 11 H 2.134037 4.572722 5.305620 4.305729 2.458336 12 H 1.090302 2.636971 4.660275 5.013416 4.305729 13 H 2.699161 1.080655 4.025615 5.614533 5.935223 14 H 4.663874 4.025616 1.080656 2.433831 4.761736 15 S 4.172271 3.075854 3.075745 4.642535 5.811946 16 O 4.252248 3.917592 3.917064 4.715744 5.471956 17 O 5.233685 3.547094 3.546734 5.611856 7.052479 18 H 4.230457 2.713220 1.081429 3.718071 5.564481 19 H 3.455434 1.081428 2.713215 4.936098 6.011011 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 4.761737 2.433830 0.000000 14 H 5.935222 5.614534 5.106191 0.000000 15 S 5.812062 4.642804 3.709111 3.708921 0.000000 16 O 5.472369 4.716683 4.432357 4.431511 1.403959 17 O 7.052686 5.612364 4.105833 4.105264 1.406117 18 H 6.011011 4.936100 3.737518 1.798036 2.949270 19 H 5.564480 3.718070 1.798036 3.737513 2.949267 16 17 18 19 16 O 0.000000 17 O 2.642860 0.000000 18 H 4.095358 3.002869 0.000000 19 H 4.095638 3.003090 2.102563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6327825 0.6209187 0.6170296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7522723274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108021018906E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324064 0.000005266 -0.000452511 2 6 0.000323908 -0.000004848 -0.000452342 3 6 0.000151360 0.000011104 -0.000164249 4 6 -0.000082015 -0.000009162 0.000169447 5 6 -0.000081938 0.000009093 0.000169455 6 6 0.000151557 -0.000010949 -0.000164308 7 6 0.000472740 -0.000017943 -0.000694720 8 6 0.000472247 0.000018515 -0.000694159 9 1 0.000014975 0.000001363 -0.000018669 10 1 -0.000026035 0.000001865 0.000032771 11 1 -0.000026027 -0.000001885 0.000032774 12 1 0.000015002 -0.000001349 -0.000018674 13 1 0.000040975 -0.000002128 -0.000065854 14 1 0.000040914 0.000002176 -0.000065786 15 16 -0.000757052 0.000001994 0.001367078 16 8 -0.001000883 -0.000001790 0.000854809 17 8 -0.000126228 -0.000001379 0.000298962 18 1 0.000046195 0.000004112 -0.000066982 19 1 0.000046241 -0.000004054 -0.000067042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367078 RMS 0.000338001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004435780 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 7.08211 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788031 0.744538 -0.814670 2 6 0 0.787875 -0.743932 -0.815082 3 6 0 1.893384 -1.416557 -0.111345 4 6 0 2.878120 -0.729389 0.498397 5 6 0 2.878295 0.728831 0.498764 6 6 0 1.893714 1.416543 -0.110616 7 6 0 -0.168302 1.472849 -1.416151 8 6 0 -0.168576 -1.471711 -1.417018 9 1 0 1.876748 -2.506726 -0.113266 10 1 0 3.697855 -1.229662 1.012517 11 1 0 3.698157 1.228648 1.013123 12 1 0 1.877342 2.506716 -0.111990 13 1 0 -0.179173 2.553395 -1.413794 14 1 0 -0.179671 -2.552257 -1.415261 15 16 0 -1.970285 0.000023 0.626670 16 8 0 -1.557528 -0.001040 1.968628 17 8 0 -3.148507 0.000005 -0.140753 18 1 0 -0.992045 -1.049455 -1.976519 19 1 0 -0.991895 1.051072 -1.975829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458220 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344168 2.487906 3.781763 4.218534 3.674536 8 C 2.487907 1.344168 2.441209 3.674536 4.218534 9 H 3.499714 2.187609 1.090297 2.129743 3.441875 10 H 3.962721 3.470451 2.134036 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187608 3.499713 3.923306 3.441875 2.129743 13 H 2.136913 3.487980 4.663945 4.876493 4.041661 14 H 3.487981 2.136913 2.699549 4.041661 4.876493 15 S 3.200011 3.199932 4.180825 4.904643 4.904717 16 O 3.715411 3.715083 4.270687 4.729381 4.729665 17 O 4.062613 4.062421 5.237192 6.104159 6.104302 18 H 2.781542 2.147184 3.455334 4.604979 4.926343 19 H 2.147181 2.781538 4.229695 4.926342 4.604977 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781764 2.944561 0.000000 9 H 3.923307 4.660125 2.637115 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134037 4.572801 5.305578 4.305729 2.458311 12 H 1.090297 2.637115 4.660125 5.013443 4.305729 13 H 2.699549 1.080603 4.025122 5.614536 5.935474 14 H 4.663946 4.025122 1.080604 2.434363 4.762202 15 S 4.180982 3.096689 3.096582 4.650910 5.812814 16 O 4.271284 3.944493 3.943940 4.733603 5.481123 17 O 5.237507 3.560553 3.560167 5.615839 7.050871 18 H 4.229698 2.711934 1.081408 3.718242 5.564348 19 H 3.455333 1.081407 2.711928 4.935198 6.010466 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.762202 2.434364 0.000000 14 H 5.935474 5.614537 5.105652 0.000000 15 S 5.812926 4.651168 3.727102 3.726917 0.000000 16 O 5.481546 4.734569 4.457105 4.456220 1.404001 17 O 7.051086 5.616368 4.117935 4.117329 1.406110 18 H 6.010467 4.935201 3.736035 1.798158 2.972365 19 H 5.564347 3.718241 1.798159 3.736030 2.972365 16 17 18 19 16 O 0.000000 17 O 2.642102 0.000000 18 H 4.121059 3.020221 0.000000 19 H 4.121361 3.020468 2.100527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6222018 0.6179268 0.6156175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4508388857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000338 0.000000 -0.000493 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109530367496E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305496 0.000005294 -0.000423532 2 6 0.000305338 -0.000004893 -0.000423353 3 6 0.000142145 0.000010764 -0.000153462 4 6 -0.000072707 -0.000008496 0.000149713 5 6 -0.000072631 0.000008437 0.000149716 6 6 0.000142344 -0.000010615 -0.000153532 7 6 0.000448822 -0.000015556 -0.000651223 8 6 0.000448308 0.000016097 -0.000650642 9 1 0.000013867 0.000001284 -0.000017064 10 1 -0.000023942 0.000001761 0.000029413 11 1 -0.000023935 -0.000001778 0.000029416 12 1 0.000013895 -0.000001271 -0.000017071 13 1 0.000038846 -0.000001791 -0.000061187 14 1 0.000038782 0.000001835 -0.000061116 15 16 -0.000725936 0.000002142 0.001302688 16 8 -0.000960369 -0.000001847 0.000809743 17 8 -0.000107304 -0.000001422 0.000268965 18 1 0.000044466 0.000003355 -0.000063705 19 1 0.000044515 -0.000003300 -0.000063766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302688 RMS 0.000320395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004474260 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 7.32635 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793456 0.744539 -0.822247 2 6 0 0.793297 -0.743926 -0.822655 3 6 0 1.895771 -1.416563 -0.114163 4 6 0 2.877053 -0.729396 0.501113 5 6 0 2.877230 0.728838 0.501480 6 6 0 1.896105 1.416552 -0.113435 7 6 0 -0.160304 1.472663 -1.427907 8 6 0 -0.160587 -1.471514 -1.428763 9 1 0 1.879593 -2.506733 -0.116894 10 1 0 3.694126 -1.229653 1.019459 11 1 0 3.694431 1.228634 1.020066 12 1 0 1.880192 2.506726 -0.115619 13 1 0 -0.170942 2.553164 -1.426773 14 1 0 -0.171455 -2.552015 -1.428223 15 16 0 -1.975200 0.000038 0.635369 16 8 0 -1.570446 -0.001066 1.979800 17 8 0 -3.149975 -0.000015 -0.137303 18 1 0 -0.982791 -1.048542 -1.989545 19 1 0 -0.982630 1.050169 -1.988869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874917 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344115 2.487760 3.781666 4.218498 3.674564 8 C 2.487761 1.344116 2.441271 3.674564 4.218497 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470465 2.134037 1.089287 2.184332 11 H 3.470465 3.962726 3.393924 2.184331 1.089287 12 H 2.187606 3.499711 3.923320 3.441886 2.129738 13 H 2.136970 3.487911 4.664010 4.876703 4.041990 14 H 3.487912 2.136971 2.699895 4.041990 4.876702 15 S 3.216268 3.216192 4.189627 4.908611 4.908680 16 O 3.741046 3.740705 4.289868 4.743124 4.743417 17 O 4.071137 4.070934 5.240869 6.104478 6.104627 18 H 2.780787 2.146837 3.455231 4.604739 4.925854 19 H 2.146834 2.780782 4.229005 4.925852 4.604738 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781666 2.944177 0.000000 9 H 3.923321 4.659992 2.637236 0.000000 10 H 3.393925 5.305539 4.572866 2.492943 0.000000 11 H 2.134037 4.572866 5.305538 4.305727 2.458287 12 H 1.090293 2.637235 4.659992 5.013459 4.305727 13 H 2.699895 1.080555 4.024693 5.614538 5.935698 14 H 4.664011 4.024693 1.080555 2.434837 4.762615 15 S 4.189776 3.117623 3.117519 4.659316 5.813856 16 O 4.290483 3.971503 3.970922 4.751553 5.490665 17 O 5.241198 3.573873 3.573460 5.619662 7.049244 18 H 4.229009 2.710792 1.081388 3.718384 5.564212 19 H 3.455229 1.081388 2.710786 4.934385 6.009964 11 12 13 14 15 11 H 0.000000 12 H 2.492943 0.000000 13 H 4.762616 2.434837 0.000000 14 H 5.935698 5.614539 5.105180 0.000000 15 S 5.813962 4.659561 3.745160 3.744981 0.000000 16 O 5.491100 4.752547 4.481901 4.480975 1.404038 17 O 7.049467 5.620214 4.129902 4.129257 1.406101 18 H 6.009966 4.934389 3.734715 1.798271 2.995758 19 H 5.564211 3.718383 1.798272 3.734710 2.995763 16 17 18 19 16 O 0.000000 17 O 2.641409 0.000000 18 H 4.147076 3.037581 0.000000 19 H 4.147404 3.037856 2.098711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6117911 0.6149341 0.6141734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1505801333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110959390225E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289042 0.000005323 -0.000397871 2 6 0.000288878 -0.000004939 -0.000397677 3 6 0.000134062 0.000010386 -0.000144092 4 6 -0.000064297 -0.000007871 0.000132502 5 6 -0.000064221 0.000007825 0.000132502 6 6 0.000134266 -0.000010245 -0.000144172 7 6 0.000427529 -0.000013683 -0.000612681 8 6 0.000427001 0.000014193 -0.000612088 9 1 0.000012896 0.000001207 -0.000015675 10 1 -0.000022056 0.000001663 0.000026489 11 1 -0.000022051 -0.000001678 0.000026491 12 1 0.000012921 -0.000001193 -0.000015681 13 1 0.000036944 -0.000001519 -0.000057094 14 1 0.000036883 0.000001561 -0.000057025 15 16 -0.000698417 0.000002303 0.001244872 16 8 -0.000924477 -0.000001911 0.000769260 17 8 -0.000090789 -0.000001474 0.000243350 18 1 0.000042918 0.000002738 -0.000060673 19 1 0.000042970 -0.000002687 -0.000060737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244872 RMS 0.000304792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004506857 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 7.57059 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798874 0.744538 -0.829748 2 6 0 0.798712 -0.743919 -0.830153 3 6 0 1.898155 -1.416565 -0.116950 4 6 0 2.876072 -0.729403 0.503654 5 6 0 2.876249 0.728843 0.504021 6 6 0 1.898492 1.416557 -0.116224 7 6 0 -0.152282 1.472503 -1.439572 8 6 0 -0.152575 -1.471345 -1.440416 9 1 0 1.882391 -2.506735 -0.120408 10 1 0 3.690534 -1.229644 1.026095 11 1 0 3.690841 1.228621 1.026704 12 1 0 1.882997 2.506731 -0.119135 13 1 0 -0.162697 2.552962 -1.439547 14 1 0 -0.163224 -2.551802 -1.440980 15 16 0 -1.980176 0.000056 0.644126 16 8 0 -1.583545 -0.001094 1.991010 17 8 0 -3.151313 -0.000037 -0.134030 18 1 0 -0.973421 -1.047725 -2.002661 19 1 0 -0.973249 1.049364 -2.002001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473054 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833122 2.438248 1.346723 7 C 1.344067 2.487631 3.781579 4.218465 3.674586 8 C 2.487631 1.344067 2.441323 3.674586 4.218464 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470479 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393918 2.184328 1.089282 12 H 2.187605 3.499707 3.923327 3.441894 2.129732 13 H 2.137023 3.487848 4.664067 4.876890 4.042284 14 H 3.487850 2.137024 2.700204 4.042283 4.876890 15 S 3.232597 3.232524 4.198512 4.912737 4.912802 16 O 3.766771 3.766416 4.309209 4.757188 4.757489 17 O 4.079509 4.079294 5.244423 6.104751 6.104906 18 H 2.780101 2.146515 3.455126 4.604512 4.925404 19 H 2.146512 2.780096 4.228378 4.925402 4.604510 6 7 8 9 10 6 C 0.000000 7 C 2.441323 0.000000 8 C 3.781579 2.943848 0.000000 9 H 3.923327 4.659874 2.637336 0.000000 10 H 3.393919 5.305502 4.572919 2.492953 0.000000 11 H 2.134038 4.572919 5.305501 4.305722 2.458265 12 H 1.090289 2.637336 4.659874 5.013467 4.305722 13 H 2.700204 1.080509 4.024319 5.614539 5.935898 14 H 4.664067 4.024320 1.080510 2.435258 4.762984 15 S 4.198652 3.138645 3.138544 4.667755 5.815068 16 O 4.309843 3.998611 3.997998 4.769594 5.500573 17 O 5.244768 3.587060 3.586617 5.623335 7.047602 18 H 4.228382 2.709776 1.081370 3.718501 5.564075 19 H 3.455124 1.081369 2.709770 4.933651 6.009502 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.762985 2.435259 0.000000 14 H 5.935897 5.614539 5.104764 0.000000 15 S 5.815168 4.667986 3.763277 3.763105 0.000000 16 O 5.501021 4.770620 4.506743 4.505771 1.404070 17 O 7.047835 5.623912 4.141739 4.141050 1.406090 18 H 6.009504 4.933655 3.733539 1.798375 3.019418 19 H 5.564074 3.718500 1.798376 3.733534 3.019427 16 17 18 19 16 O 0.000000 17 O 2.640775 0.000000 18 H 4.173379 3.054938 0.000000 19 H 4.173734 3.055245 2.097089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6015563 0.6126982 0.6119401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8516051190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112317305249E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274506 0.000005348 -0.000375229 2 6 0.000274345 -0.000004979 -0.000375033 3 6 0.000127009 0.000009999 -0.000135991 4 6 -0.000056814 -0.000007302 0.000117567 5 6 -0.000056742 0.000007263 0.000117562 6 6 0.000127208 -0.000009860 -0.000136079 7 6 0.000408475 -0.000012208 -0.000578406 8 6 0.000407929 0.000012693 -0.000577793 9 1 0.000012053 0.000001135 -0.000014487 10 1 -0.000020374 0.000001571 0.000023961 11 1 -0.000020367 -0.000001585 0.000023962 12 1 0.000012080 -0.000001123 -0.000014495 13 1 0.000035246 -0.000001300 -0.000053508 14 1 0.000035179 0.000001339 -0.000053433 15 16 -0.000673735 0.000002484 0.001192749 16 8 -0.000892673 -0.000001987 0.000732806 17 8 -0.000076425 -0.000001537 0.000221636 18 1 0.000041522 0.000002241 -0.000057863 19 1 0.000041576 -0.000002192 -0.000057927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192749 RMS 0.000290924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004540771 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 7.81483 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804288 0.744537 -0.837177 2 6 0 0.804121 -0.743910 -0.837577 3 6 0 1.900536 -1.416565 -0.119712 4 6 0 2.875172 -0.729409 0.506029 5 6 0 2.875351 0.728848 0.506396 6 6 0 1.900878 1.416559 -0.118988 7 6 0 -0.144240 1.472366 -1.451145 8 6 0 -0.144543 -1.471197 -1.451977 9 1 0 1.885150 -2.506734 -0.123822 10 1 0 3.687073 -1.229635 1.032444 11 1 0 3.687382 1.228609 1.033054 12 1 0 1.885763 2.506733 -0.122552 13 1 0 -0.154439 2.552783 -1.452128 14 1 0 -0.154983 -2.551613 -1.453542 15 16 0 -1.985209 0.000076 0.652934 16 8 0 -1.596822 -0.001126 2.002248 17 8 0 -3.152528 -0.000061 -0.130916 18 1 0 -0.963948 -1.046993 -2.015848 19 1 0 -0.963764 1.048643 -2.015203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 C 1.344023 2.487516 3.781500 4.218435 3.674604 8 C 2.487516 1.344023 2.441365 3.674604 4.218434 9 H 3.499700 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134039 1.089277 2.184326 11 H 3.470493 3.962737 3.393911 2.184325 1.089277 12 H 2.187605 3.499699 3.923327 3.441898 2.129727 13 H 2.137072 3.487793 4.664116 4.877059 4.042547 14 H 3.487794 2.137073 2.700480 4.042546 4.877059 15 S 3.248991 3.248924 4.207478 4.917014 4.917075 16 O 3.792581 3.792211 4.328706 4.771561 4.771872 17 O 4.087741 4.087513 5.247864 6.104983 6.105146 18 H 2.779478 2.146217 3.455023 4.604298 4.924991 19 H 2.146214 2.779472 4.227807 4.924988 4.604295 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781500 2.943563 0.000000 9 H 3.923328 4.659769 2.637420 0.000000 10 H 3.393912 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572963 5.305467 4.305716 2.458245 12 H 1.090285 2.637421 4.659769 5.013467 4.305716 13 H 2.700481 1.080466 4.023993 5.614538 5.936077 14 H 4.664117 4.023994 1.080467 2.435634 4.763312 15 S 4.207608 3.159740 3.159643 4.676230 5.816442 16 O 4.329362 4.025804 4.025157 4.787732 5.510835 17 O 5.248225 3.600118 3.599641 5.626870 7.045950 18 H 4.227812 2.708870 1.081353 3.718597 5.563941 19 H 3.455021 1.081352 2.708863 4.932985 6.009076 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.763314 2.435635 0.000000 14 H 5.936076 5.614538 5.104396 0.000000 15 S 5.816535 4.676445 3.781444 3.781280 0.000000 16 O 5.511297 4.788792 4.531626 4.530603 1.404100 17 O 7.046192 5.627474 4.153450 4.152714 1.406078 18 H 6.009079 4.932990 3.732488 1.798470 3.043308 19 H 5.563939 3.718596 1.798471 3.732483 3.043321 16 17 18 19 16 O 0.000000 17 O 2.640192 0.000000 18 H 4.199936 3.072282 0.000000 19 H 4.200321 3.072623 2.095636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5915018 0.6111899 0.6089478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5540221137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113612080930E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261639 0.000005364 -0.000355212 2 6 0.000261475 -0.000005005 -0.000355003 3 6 0.000120898 0.000009624 -0.000129017 4 6 -0.000050262 -0.000006813 0.000104641 5 6 -0.000050191 0.000006782 0.000104629 6 6 0.000121098 -0.000009491 -0.000129114 7 6 0.000391350 -0.000011052 -0.000547829 8 6 0.000390782 0.000011511 -0.000547193 9 1 0.000011326 0.000001072 -0.000013480 10 1 -0.000018888 0.000001488 0.000021772 11 1 -0.000018882 -0.000001502 0.000021774 12 1 0.000011355 -0.000001060 -0.000013490 13 1 0.000033715 -0.000001124 -0.000050335 14 1 0.000033643 0.000001160 -0.000050256 15 16 -0.000651292 0.000002672 0.001145546 16 8 -0.000864403 -0.000002066 0.000699798 17 8 -0.000063907 -0.000001606 0.000203327 18 1 0.000040246 0.000001836 -0.000055247 19 1 0.000040301 -0.000001788 -0.000055311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145546 RMS 0.000278541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004588262 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 8.05907 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809698 0.744534 -0.844537 2 6 0 0.809528 -0.743900 -0.844934 3 6 0 1.902919 -1.416562 -0.122456 4 6 0 2.874349 -0.729414 0.508250 5 6 0 2.874530 0.728853 0.508617 6 6 0 1.903265 1.416559 -0.121733 7 6 0 -0.136181 1.472247 -1.462627 8 6 0 -0.136496 -1.471069 -1.463444 9 1 0 1.887877 -2.506730 -0.127151 10 1 0 3.683733 -1.229628 1.038529 11 1 0 3.684045 1.228598 1.039139 12 1 0 1.888497 2.506732 -0.125884 13 1 0 -0.146176 2.552625 -1.464524 14 1 0 -0.146737 -2.551444 -1.465917 15 16 0 -1.990294 0.000098 0.661785 16 8 0 -1.610273 -0.001160 2.013509 17 8 0 -3.153629 -0.000087 -0.127942 18 1 0 -0.954384 -1.046334 -2.029084 19 1 0 -0.954187 1.047996 -2.028457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468766 1.346713 0.000000 5 C 2.468765 2.874950 2.438254 1.458267 0.000000 6 C 1.473076 2.527225 2.833122 2.438255 1.346714 7 C 1.343982 2.487412 3.781429 4.218407 3.674618 8 C 2.487413 1.343982 2.441400 3.674618 4.218407 9 H 3.499690 2.187605 1.090282 2.129721 3.441901 10 H 3.962743 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393903 2.184322 1.089271 12 H 2.187604 3.499689 3.923322 3.441900 2.129721 13 H 2.137118 3.487742 4.664160 4.877211 4.042783 14 H 3.487743 2.137119 2.700729 4.042782 4.877211 15 S 3.265448 3.265385 4.216523 4.921434 4.921489 16 O 3.818475 3.818088 4.348359 4.786229 4.786551 17 O 4.095843 4.095601 5.251201 6.105176 6.105347 18 H 2.778911 2.145941 3.454922 4.604096 4.924611 19 H 2.145937 2.778905 4.227286 4.924608 4.604093 6 7 8 9 10 6 C 0.000000 7 C 2.441401 0.000000 8 C 3.781430 2.943316 0.000000 9 H 3.923323 4.659674 2.637491 0.000000 10 H 3.393904 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572999 5.305436 4.305708 2.458226 12 H 1.090281 2.637491 4.659674 5.013462 4.305708 13 H 2.700730 1.080426 4.023706 5.614535 5.936237 14 H 4.664160 4.023707 1.080427 2.435969 4.763607 15 S 4.216642 3.180894 3.180801 4.684743 5.817967 16 O 4.349039 4.053073 4.052388 4.805971 5.521433 17 O 5.251581 3.613052 3.612539 5.630279 7.044285 18 H 4.227291 2.708059 1.081336 3.718676 5.563809 19 H 3.454919 1.081336 2.708052 4.932380 6.008684 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.763608 2.435971 0.000000 14 H 5.936237 5.614536 5.104070 0.000000 15 S 5.818051 4.684939 3.799652 3.799498 0.000000 16 O 5.521911 4.807069 4.556546 4.555468 1.404127 17 O 7.044538 5.630912 4.165041 4.164252 1.406065 18 H 6.008687 4.932385 3.731547 1.798557 3.067394 19 H 5.563807 3.718675 1.798558 3.731541 3.067412 16 17 18 19 16 O 0.000000 17 O 2.639651 0.000000 18 H 4.226717 3.089604 0.000000 19 H 4.227134 3.089981 2.094331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5816308 0.6096503 0.6059567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2579374569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114850498882E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250226 0.000005359 -0.000337455 2 6 0.000250062 -0.000005011 -0.000337237 3 6 0.000115569 0.000009271 -0.000123021 4 6 -0.000044570 -0.000006369 0.000093464 5 6 -0.000044500 0.000006344 0.000093448 6 6 0.000115774 -0.000009142 -0.000123129 7 6 0.000375828 -0.000010141 -0.000520380 8 6 0.000375234 0.000010574 -0.000519718 9 1 0.000010704 0.000001017 -0.000012625 10 1 -0.000017587 0.000001413 0.000019874 11 1 -0.000017580 -0.000001424 0.000019872 12 1 0.000010734 -0.000001006 -0.000012637 13 1 0.000032323 -0.000000981 -0.000047514 14 1 0.000032250 0.000001016 -0.000047433 15 16 -0.000630610 0.000002883 0.001102552 16 8 -0.000839088 -0.000002163 0.000669719 17 8 -0.000052958 -0.000001684 0.000187896 18 1 0.000039067 0.000001506 -0.000052806 19 1 0.000039124 -0.000001460 -0.000052872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102552 RMS 0.000267409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 45 Maximum DWI gradient std dev = 0.004651982 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 8.30332 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815108 0.744530 -0.851836 2 6 0 0.814933 -0.743890 -0.852228 3 6 0 1.905307 -1.416557 -0.125186 4 6 0 2.873598 -0.729419 0.510330 5 6 0 2.873781 0.728856 0.510696 6 6 0 1.905657 1.416558 -0.124466 7 6 0 -0.128108 1.472144 -1.474017 8 6 0 -0.128436 -1.470955 -1.474818 9 1 0 1.890579 -2.506723 -0.130411 10 1 0 3.680505 -1.229621 1.044370 11 1 0 3.680819 1.228587 1.044980 12 1 0 1.891206 2.506729 -0.129146 13 1 0 -0.137910 2.552485 -1.476744 14 1 0 -0.138490 -2.551293 -1.478115 15 16 0 -1.995423 0.000123 0.670674 16 8 0 -1.623895 -0.001197 2.024783 17 8 0 -3.154621 -0.000116 -0.125092 18 1 0 -0.944741 -1.045740 -2.042352 19 1 0 -0.944530 1.047413 -2.041744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343945 2.487319 3.781365 4.218383 3.674630 8 C 2.487320 1.343945 2.441430 3.674629 4.218382 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962748 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393894 2.184318 1.089266 12 H 2.187604 3.499676 3.923314 3.441900 2.129714 13 H 2.137160 3.487695 4.664197 4.877349 4.042996 14 H 3.487696 2.137161 2.700953 4.042996 4.877348 15 S 3.281960 3.281903 4.225644 4.925983 4.926032 16 O 3.844449 3.844044 4.368166 4.801179 4.801513 17 O 4.103828 4.103570 5.254443 6.105331 6.105510 18 H 2.778392 2.145684 3.454823 4.603907 4.924262 19 H 2.145680 2.778385 4.226809 4.924258 4.603903 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781365 2.943100 0.000000 9 H 3.923314 4.659588 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573029 5.305407 4.305699 2.458208 12 H 1.090277 2.637550 4.659588 5.013453 4.305699 13 H 2.700954 1.080388 4.023452 5.614532 5.936382 14 H 4.664198 4.023453 1.080389 2.436271 4.763872 15 S 4.225750 3.202094 3.202006 4.693296 5.819629 16 O 4.368872 4.080406 4.079681 4.824319 5.532350 17 O 5.254843 3.625869 3.625317 5.633573 7.042604 18 H 4.226815 2.707330 1.081321 3.718740 5.563683 19 H 3.454821 1.081321 2.707322 4.931828 6.008322 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.763873 2.436272 0.000000 14 H 5.936381 5.614532 5.103778 0.000000 15 S 5.819704 4.693471 3.817893 3.817750 0.000000 16 O 5.532845 4.825457 4.581499 4.580362 1.404154 17 O 7.042870 5.634239 4.176515 4.175670 1.406052 18 H 6.008326 4.931834 3.730698 1.798637 3.091645 19 H 5.563680 3.718740 1.798638 3.730692 3.091666 16 17 18 19 16 O 0.000000 17 O 2.639145 0.000000 18 H 4.253693 3.106893 0.000000 19 H 4.254146 3.107309 2.093153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5719452 0.6080801 0.6029683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9634520860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000360 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116038239894E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240011 0.000005345 -0.000321607 2 6 0.000239839 -0.000005008 -0.000321374 3 6 0.000110914 0.000008945 -0.000117811 4 6 -0.000039663 -0.000006007 0.000083759 5 6 -0.000039589 0.000005988 0.000083730 6 6 0.000111120 -0.000008821 -0.000117927 7 6 0.000361643 -0.000009417 -0.000495559 8 6 0.000361027 0.000009829 -0.000494872 9 1 0.000010167 0.000000969 -0.000011902 10 1 -0.000016447 0.000001349 0.000018218 11 1 -0.000016441 -0.000001360 0.000018220 12 1 0.000010197 -0.000000959 -0.000011915 13 1 0.000031047 -0.000000868 -0.000044992 14 1 0.000030969 0.000000899 -0.000044906 15 16 -0.000611320 0.000003110 0.001063139 16 8 -0.000816167 -0.000002271 0.000642070 17 8 -0.000043289 -0.000001768 0.000174831 18 1 0.000037959 0.000001243 -0.000050517 19 1 0.000038021 -0.000001199 -0.000050586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063139 RMS 0.000257314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004736814 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 8.54756 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820519 0.744526 -0.859078 2 6 0 0.820339 -0.743878 -0.859465 3 6 0 1.907701 -1.416551 -0.127908 4 6 0 2.872912 -0.729423 0.512279 5 6 0 2.873097 0.728860 0.512645 6 6 0 1.908056 1.416554 -0.127191 7 6 0 -0.120027 1.472054 -1.485315 8 6 0 -0.120369 -1.470855 -1.486100 9 1 0 1.893262 -2.506715 -0.133614 10 1 0 3.677378 -1.229614 1.049989 11 1 0 3.677694 1.228577 1.050600 12 1 0 1.893897 2.506724 -0.132354 13 1 0 -0.129646 2.552358 -1.488798 14 1 0 -0.130247 -2.551156 -1.490144 15 16 0 -2.000591 0.000151 0.679593 16 8 0 -1.637683 -0.001237 2.036066 17 8 0 -3.155510 -0.000147 -0.122350 18 1 0 -0.935032 -1.045200 -2.055633 19 1 0 -0.934805 1.046885 -2.055045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874972 2.468795 1.346706 0.000000 5 C 2.468794 2.874971 2.438254 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343911 2.487234 3.781305 4.218361 3.674639 8 C 2.487234 1.343911 2.441454 3.674639 4.218360 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962753 3.470537 2.134044 1.089261 2.184314 11 H 3.470537 3.962752 3.393885 2.184313 1.089261 12 H 2.187604 3.499662 3.923301 3.441899 2.129708 13 H 2.137199 3.487651 4.664230 4.877474 4.043190 14 H 3.487652 2.137200 2.701157 4.043189 4.877473 15 S 3.298525 3.298474 4.234837 4.930650 4.930692 16 O 3.870502 3.870077 4.388126 4.816394 4.816741 17 O 4.111705 4.111430 5.257598 6.105446 6.105634 18 H 2.777916 2.145446 3.454729 4.603729 4.923940 19 H 2.145442 2.777909 4.226371 4.923935 4.603726 6 7 8 9 10 6 C 0.000000 7 C 2.441455 0.000000 8 C 3.781305 2.942908 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134045 4.573055 5.305380 4.305690 2.458191 12 H 1.090274 2.637601 4.659509 5.013439 4.305690 13 H 2.701158 1.080353 4.023224 5.614526 5.936513 14 H 4.664230 4.023226 1.080354 2.436543 4.764112 15 S 4.234929 3.223328 3.223247 4.701891 5.821413 16 O 4.388859 4.107797 4.107027 4.842779 5.543567 17 O 5.258019 3.638572 3.637977 5.636764 7.040904 18 H 4.226377 2.706670 1.081307 3.718794 5.563562 19 H 3.454726 1.081306 2.706662 4.931322 6.007988 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.764113 2.436545 0.000000 14 H 5.936512 5.614527 5.103515 0.000000 15 S 5.821477 4.702042 3.836159 3.836028 0.000000 16 O 5.544080 4.843963 4.606484 4.605280 1.404180 17 O 7.041183 5.637465 4.187877 4.186971 1.406041 18 H 6.007993 4.931329 3.729929 1.798710 3.116029 19 H 5.563559 3.718794 1.798712 3.729923 3.116055 16 17 18 19 16 O 0.000000 17 O 2.638666 0.000000 18 H 4.280838 3.124139 0.000000 19 H 4.281331 3.124599 2.092085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5624458 0.6064800 0.5999838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6706643084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117179964359E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230791 0.000005310 -0.000307318 2 6 0.000230616 -0.000004983 -0.000307075 3 6 0.000106782 0.000008648 -0.000113257 4 6 -0.000035428 -0.000005680 0.000075289 5 6 -0.000035357 0.000005667 0.000075259 6 6 0.000106992 -0.000008529 -0.000113387 7 6 0.000348527 -0.000008845 -0.000472915 8 6 0.000347884 0.000009235 -0.000472200 9 1 0.000009700 0.000000928 -0.000011286 10 1 -0.000015450 0.000001291 0.000016767 11 1 -0.000015444 -0.000001300 0.000016766 12 1 0.000009730 -0.000000918 -0.000011299 13 1 0.000029864 -0.000000776 -0.000042707 14 1 0.000029784 0.000000806 -0.000042620 15 16 -0.000593081 0.000003348 0.001026683 16 8 -0.000795141 -0.000002384 0.000616414 17 8 -0.000034651 -0.000001859 0.000163685 18 1 0.000036909 0.000001026 -0.000048366 19 1 0.000036974 -0.000000985 -0.000048436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026683 RMS 0.000248062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004841846 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 8.79181 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825933 0.744520 -0.866269 2 6 0 0.825748 -0.743866 -0.866650 3 6 0 1.910103 -1.416543 -0.130628 4 6 0 2.872286 -0.729426 0.514109 5 6 0 2.872472 0.728862 0.514474 6 6 0 1.910463 1.416549 -0.129915 7 6 0 -0.111940 1.471973 -1.496523 8 6 0 -0.112296 -1.470764 -1.497290 9 1 0 1.895933 -2.506705 -0.136774 10 1 0 3.674341 -1.229608 1.055405 11 1 0 3.674659 1.228567 1.056017 12 1 0 1.896576 2.506717 -0.135518 13 1 0 -0.121389 2.552243 -1.500693 14 1 0 -0.122012 -2.551031 -1.502013 15 16 0 -2.005792 0.000183 0.688539 16 8 0 -1.651635 -0.001282 2.047351 17 8 0 -3.156300 -0.000181 -0.119702 18 1 0 -0.925266 -1.044707 -2.068912 19 1 0 -0.925022 1.046403 -2.068347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488386 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874982 2.468810 1.346704 0.000000 5 C 2.468809 2.874981 2.438252 1.458288 0.000000 6 C 1.473108 2.527208 2.833092 2.438253 1.346704 7 C 1.343880 2.487155 3.781249 4.218341 3.674648 8 C 2.487156 1.343880 2.441475 3.674648 4.218340 9 H 3.499647 2.187605 1.090272 2.129703 3.441896 10 H 3.962757 3.470552 2.134047 1.089255 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089255 12 H 2.187604 3.499646 3.923286 3.441896 2.129702 13 H 2.137236 3.487609 4.664258 4.877588 4.043367 14 H 3.487611 2.137236 2.701343 4.043366 4.877587 15 S 3.315137 3.315093 4.244100 4.935423 4.935457 16 O 3.896632 3.896185 4.408235 4.831861 4.832222 17 O 4.119481 4.119187 5.260669 6.105519 6.105717 18 H 2.777477 2.145224 3.454638 4.603564 4.923642 19 H 2.145220 2.777469 4.225966 4.923636 4.603560 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781249 2.942737 0.000000 9 H 3.923287 4.659436 2.637643 0.000000 10 H 3.393877 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573078 5.305355 4.305679 2.458176 12 H 1.090271 2.637644 4.659436 5.013423 4.305680 13 H 2.701344 1.080320 4.023019 5.614519 5.936633 14 H 4.664258 4.023020 1.080321 2.436790 4.764330 15 S 4.244175 3.244587 3.244512 4.710529 5.823306 16 O 4.408999 4.135237 4.134419 4.861356 5.555067 17 O 5.261114 3.651165 3.650523 5.639859 7.039179 18 H 4.225973 2.706068 1.081294 3.718839 5.563446 19 H 3.454635 1.081293 2.706060 4.930856 6.007678 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.764332 2.436792 0.000000 14 H 5.936631 5.614519 5.103275 0.000000 15 S 5.823358 4.710655 3.854443 3.854327 0.000000 16 O 5.555599 4.862590 4.631497 4.630222 1.404208 17 O 7.039471 5.640599 4.199130 4.198157 1.406031 18 H 6.007684 4.930864 3.729228 1.798779 3.140521 19 H 5.563443 3.718839 1.798781 3.729222 3.140551 16 17 18 19 16 O 0.000000 17 O 2.638208 0.000000 18 H 4.308129 3.141332 0.000000 19 H 4.308663 3.141839 2.091110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5531327 0.6048512 0.5970043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3796649455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000366 0.000000 -0.000498 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118279430615E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222331 0.000005282 -0.000294288 2 6 0.000222149 -0.000004963 -0.000294030 3 6 0.000103083 0.000008378 -0.000109211 4 6 -0.000031793 -0.000005416 0.000067833 5 6 -0.000031722 0.000005407 0.000067797 6 6 0.000103299 -0.000008263 -0.000109352 7 6 0.000336269 -0.000008390 -0.000452039 8 6 0.000335601 0.000008760 -0.000451299 9 1 0.000009296 0.000000893 -0.000010755 10 1 -0.000014572 0.000001241 0.000015479 11 1 -0.000014566 -0.000001249 0.000015479 12 1 0.000009326 -0.000000884 -0.000010771 13 1 0.000028761 -0.000000703 -0.000040634 14 1 0.000028677 0.000000732 -0.000040539 15 16 -0.000575610 0.000003610 0.000992638 16 8 -0.000775570 -0.000002511 0.000592338 17 8 -0.000026810 -0.000001962 0.000154063 18 1 0.000035892 0.000000850 -0.000046319 19 1 0.000035959 -0.000000810 -0.000046391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992638 RMS 0.000239480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004970587 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 9.03605 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831350 0.744514 -0.873412 2 6 0 0.831159 -0.743853 -0.873788 3 6 0 1.912515 -1.416534 -0.133350 4 6 0 2.871713 -0.729429 0.515828 5 6 0 2.871901 0.728865 0.516192 6 6 0 1.912881 1.416543 -0.132640 7 6 0 -0.103850 1.471900 -1.507641 8 6 0 -0.104222 -1.470681 -1.508389 9 1 0 1.898596 -2.506694 -0.139902 10 1 0 3.671385 -1.229602 1.060636 11 1 0 3.671706 1.228558 1.061248 12 1 0 1.899249 2.506709 -0.138651 13 1 0 -0.113140 2.552138 -1.512439 14 1 0 -0.113787 -2.550916 -1.513730 15 16 0 -2.011021 0.000218 0.697509 16 8 0 -1.665746 -0.001330 2.058635 17 8 0 -3.156993 -0.000219 -0.117138 18 1 0 -0.915455 -1.044253 -2.082175 19 1 0 -0.915193 1.045961 -2.081633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874990 2.438249 1.458293 0.000000 6 C 1.473118 2.527199 2.833077 2.438250 1.346702 7 C 1.343851 2.487081 3.781197 4.218322 3.674656 8 C 2.487082 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187606 1.090269 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184305 11 H 3.470566 3.962761 3.393866 2.184304 1.089250 12 H 2.187605 3.499628 3.923269 3.441892 2.129696 13 H 2.137269 3.487569 4.664281 4.877693 4.043531 14 H 3.487570 2.137270 2.701513 4.043530 4.877692 15 S 3.331792 3.331757 4.253428 4.940292 4.940317 16 O 3.922840 3.922369 4.428494 4.847568 4.847944 17 O 4.127161 4.126848 5.263661 6.105546 6.105755 18 H 2.777070 2.145018 3.454552 4.603408 4.923365 19 H 2.145013 2.777062 4.225591 4.923359 4.603404 6 7 8 9 10 6 C 0.000000 7 C 2.441495 0.000000 8 C 3.781197 2.942580 0.000000 9 H 3.923270 4.659368 2.637681 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573098 5.305332 4.305669 2.458161 12 H 1.090268 2.637682 4.659368 5.013404 4.305669 13 H 2.701514 1.080289 4.022830 5.614510 5.936742 14 H 4.664282 4.022832 1.080291 2.437016 4.764532 15 S 4.253485 3.265860 3.265794 4.719213 5.825295 16 O 4.429292 4.162722 4.161851 4.880056 5.566833 17 O 5.264132 3.663648 3.662956 5.642865 7.037421 18 H 4.225599 2.705516 1.081282 3.718877 5.563337 19 H 3.454549 1.081281 2.705507 4.930425 6.007391 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.764534 2.437019 0.000000 14 H 5.936741 5.614510 5.103054 0.000000 15 S 5.825333 4.719309 3.872740 3.872642 0.000000 16 O 5.567387 4.881344 4.656539 4.655186 1.404237 17 O 7.037728 5.643646 4.210277 4.209231 1.406024 18 H 6.007397 4.930433 3.728584 1.798842 3.165095 19 H 5.563334 3.718877 1.798844 3.728577 3.165130 16 17 18 19 16 O 0.000000 17 O 2.637766 0.000000 18 H 4.335543 3.158460 0.000000 19 H 4.336124 3.159019 2.090214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5440054 0.6031948 0.5940312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0905406561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119339596626E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214478 0.000005221 -0.000282254 2 6 0.000214295 -0.000004910 -0.000281985 3 6 0.000099710 0.000008131 -0.000105573 4 6 -0.000028638 -0.000005179 0.000061211 5 6 -0.000028567 0.000005175 0.000061170 6 6 0.000099929 -0.000008020 -0.000105724 7 6 0.000324637 -0.000008014 -0.000432569 8 6 0.000323936 0.000008362 -0.000431795 9 1 0.000008930 0.000000863 -0.000010289 10 1 -0.000013796 0.000001197 0.000014329 11 1 -0.000013790 -0.000001205 0.000014327 12 1 0.000008961 -0.000000854 -0.000010308 13 1 0.000027718 -0.000000645 -0.000038718 14 1 0.000027631 0.000000671 -0.000038622 15 16 -0.000558668 0.000003888 0.000960494 16 8 -0.000757065 -0.000002650 0.000569493 17 8 -0.000019565 -0.000002069 0.000145622 18 1 0.000034896 0.000000707 -0.000044367 19 1 0.000034967 -0.000000670 -0.000044442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960494 RMS 0.000231417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005119435 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 9.28030 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836771 0.744507 -0.880512 2 6 0 0.836575 -0.743840 -0.880881 3 6 0 1.914939 -1.416524 -0.136077 4 6 0 2.871188 -0.729431 0.517444 5 6 0 2.871379 0.728866 0.517808 6 6 0 1.915310 1.416537 -0.135371 7 6 0 -0.095760 1.471832 -1.518671 8 6 0 -0.096149 -1.470603 -1.519397 9 1 0 1.901257 -2.506682 -0.143007 10 1 0 3.668501 -1.229597 1.065697 11 1 0 3.668824 1.228549 1.066309 12 1 0 1.901919 2.506701 -0.141763 13 1 0 -0.104903 2.552040 -1.524042 14 1 0 -0.105576 -2.550808 -1.525303 15 16 0 -2.016272 0.000257 0.706499 16 8 0 -1.680016 -0.001383 2.069913 17 8 0 -3.157589 -0.000260 -0.114649 18 1 0 -0.905608 -1.043832 -2.095408 19 1 0 -0.905327 1.045552 -2.094891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.874999 2.438246 1.458297 0.000000 6 C 1.473127 2.527188 2.833061 2.438247 1.346700 7 C 1.343824 2.487011 3.781148 4.218306 3.674664 8 C 2.487012 1.343824 2.441511 3.674663 4.218305 9 H 3.499611 2.187606 1.090266 2.129691 3.441887 10 H 3.962765 3.470581 2.134053 1.089245 2.184300 11 H 3.470580 3.962764 3.393856 2.184299 1.089245 12 H 2.187605 3.499609 3.923251 3.441887 2.129691 13 H 2.137301 3.487529 4.664302 4.877790 4.043682 14 H 3.487531 2.137302 2.701671 4.043681 4.877789 15 S 3.348487 3.348461 4.262819 4.945245 4.945261 16 O 3.949124 3.948627 4.448901 4.863504 4.863897 17 O 4.134748 4.134413 5.266574 6.105521 6.105741 18 H 2.776692 2.144825 3.454470 4.603263 4.923107 19 H 2.144820 2.776682 4.225242 4.923101 4.603259 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781147 2.942436 0.000000 9 H 3.923252 4.659303 2.637715 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573117 5.305311 4.305658 2.458146 12 H 1.090265 2.637716 4.659302 5.013383 4.305658 13 H 2.701673 1.080260 4.022656 5.614500 5.936843 14 H 4.664302 4.022657 1.080262 2.437225 4.764718 15 S 4.262855 3.287139 3.287083 4.727942 5.827367 16 O 4.449736 4.190247 4.189318 4.898883 5.578852 17 O 5.267072 3.676021 3.675274 5.645784 7.035623 18 H 4.225250 2.705004 1.081270 3.718910 5.563233 19 H 3.454467 1.081269 2.704995 4.930023 6.007122 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.764720 2.437229 0.000000 14 H 5.936841 5.614500 5.102848 0.000000 15 S 5.827391 4.728004 3.891046 3.890968 0.000000 16 O 5.579431 4.900230 4.681609 4.680171 1.404268 17 O 7.035947 5.646610 4.221317 4.220192 1.406019 18 H 6.007129 4.930032 3.727987 1.798901 3.189730 19 H 5.563230 3.718910 1.798903 3.727980 3.189769 16 17 18 19 16 O 0.000000 17 O 2.637335 0.000000 18 H 4.363061 3.175510 0.000000 19 H 4.363692 3.176124 2.089384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5350631 0.6015117 0.5910654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8033725721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120362726360E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207066 0.000005167 -0.000270980 2 6 0.000206871 -0.000004861 -0.000270698 3 6 0.000096582 0.000007906 -0.000102236 4 6 -0.000025891 -0.000004983 0.000055265 5 6 -0.000025818 0.000004984 0.000055216 6 6 0.000096802 -0.000007799 -0.000102399 7 6 0.000313469 -0.000007709 -0.000414191 8 6 0.000312737 0.000008037 -0.000413385 9 1 0.000008601 0.000000836 -0.000009879 10 1 -0.000013097 0.000001158 0.000013281 11 1 -0.000013092 -0.000001165 0.000013280 12 1 0.000008634 -0.000000828 -0.000009901 13 1 0.000026717 -0.000000598 -0.000036936 14 1 0.000026627 0.000000623 -0.000036835 15 16 -0.000542055 0.000004179 0.000929812 16 8 -0.000739292 -0.000002796 0.000547570 17 8 -0.000012747 -0.000002185 0.000138066 18 1 0.000033906 0.000000588 -0.000042487 19 1 0.000033981 -0.000000553 -0.000042566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929812 RMS 0.000223742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005291766 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 9.52454 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842197 0.744500 -0.887572 2 6 0 0.841995 -0.743826 -0.887934 3 6 0 1.917375 -1.416514 -0.138814 4 6 0 2.870707 -0.729433 0.518965 5 6 0 2.870900 0.728868 0.519327 6 6 0 1.917752 1.416530 -0.138112 7 6 0 -0.087673 1.471769 -1.529613 8 6 0 -0.088082 -1.470531 -1.530316 9 1 0 1.903919 -2.506670 -0.146100 10 1 0 3.665681 -1.229592 1.070599 11 1 0 3.666007 1.228541 1.071211 12 1 0 1.904590 2.506691 -0.144862 13 1 0 -0.096680 2.551948 -1.535510 14 1 0 -0.097382 -2.550706 -1.536737 15 16 0 -2.021541 0.000301 0.715508 16 8 0 -1.694445 -0.001441 2.081182 17 8 0 -3.158086 -0.000305 -0.112230 18 1 0 -0.895736 -1.043440 -2.108599 19 1 0 -0.895433 1.045171 -2.108109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875007 2.438242 1.458301 0.000000 6 C 1.473137 2.527176 2.833044 2.438243 1.346699 7 C 1.343800 2.486945 3.781100 4.218291 3.674672 8 C 2.486945 1.343799 2.441526 3.674671 4.218289 9 H 3.499591 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470595 2.134056 1.089240 2.184294 11 H 3.470595 3.962767 3.393846 2.184293 1.089240 12 H 2.187605 3.499589 3.923231 3.441881 2.129685 13 H 2.137331 3.487490 4.664318 4.877880 4.043824 14 H 3.487492 2.137332 2.701819 4.043822 4.877879 15 S 3.365218 3.365202 4.272269 4.950276 4.950281 16 O 3.975485 3.974960 4.469457 4.879662 4.880073 17 O 4.142240 4.141881 5.269407 6.105438 6.105672 18 H 2.776337 2.144644 3.454392 4.603128 4.922867 19 H 2.144639 2.776327 4.224914 4.922860 4.603122 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781100 2.942300 0.000000 9 H 3.923232 4.659241 2.637746 0.000000 10 H 3.393847 5.305292 4.573133 2.493009 0.000000 11 H 2.134057 4.573135 5.305291 4.305647 2.458132 12 H 1.090262 2.637748 4.659240 5.013361 4.305647 13 H 2.701820 1.080232 4.022491 5.614487 5.936936 14 H 4.664319 4.022493 1.080234 2.437420 4.764891 15 S 4.272283 3.308418 3.308373 4.736718 5.829513 16 O 4.470332 4.217808 4.216817 4.917842 5.591116 17 O 5.269935 3.688280 3.687473 5.648619 7.033778 18 H 4.224924 2.704527 1.081260 3.718939 5.563136 19 H 3.454389 1.081259 2.704517 4.929647 6.006871 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 4.764894 2.437423 0.000000 14 H 5.936935 5.614488 5.102654 0.000000 15 S 5.829520 4.736743 3.909357 3.909300 0.000000 16 O 5.591721 4.919253 4.706709 4.705177 1.404301 17 O 7.034120 5.649494 4.232248 4.231037 1.406017 18 H 6.006878 4.929657 3.727430 1.798956 3.214407 19 H 5.563132 3.718940 1.798959 3.727423 3.214450 16 17 18 19 16 O 0.000000 17 O 2.636911 0.000000 18 H 4.390667 3.192467 0.000000 19 H 4.391353 3.193142 2.088611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5263050 0.5998032 0.5881082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5182380773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000372 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121350494156E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199953 0.000005108 -0.000260288 2 6 0.000199756 -0.000004811 -0.000259986 3 6 0.000093622 0.000007702 -0.000099105 4 6 -0.000023467 -0.000004834 0.000049854 5 6 -0.000023396 0.000004839 0.000049800 6 6 0.000093855 -0.000007598 -0.000099284 7 6 0.000302610 -0.000007444 -0.000396637 8 6 0.000301845 0.000007752 -0.000395798 9 1 0.000008303 0.000000812 -0.000009512 10 1 -0.000012461 0.000001123 0.000012317 11 1 -0.000012454 -0.000001129 0.000012312 12 1 0.000008336 -0.000000804 -0.000009534 13 1 0.000025744 -0.000000562 -0.000035249 14 1 0.000025646 0.000000585 -0.000035140 15 16 -0.000525594 0.000004479 0.000900194 16 8 -0.000721987 -0.000002948 0.000526308 17 8 -0.000006218 -0.000002304 0.000131169 18 1 0.000032915 0.000000492 -0.000040670 19 1 0.000032993 -0.000000458 -0.000040750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900194 RMS 0.000216345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492308 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 9.76878 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847628 0.744492 -0.894594 2 6 0 0.847418 -0.743811 -0.894948 3 6 0 1.919823 -1.416503 -0.141562 4 6 0 2.870267 -0.729434 0.520394 5 6 0 2.870463 0.728869 0.520755 6 6 0 1.920207 1.416522 -0.140866 7 6 0 -0.079594 1.471709 -1.540466 8 6 0 -0.080022 -1.470461 -1.541144 9 1 0 1.906584 -2.506657 -0.149185 10 1 0 3.662922 -1.229586 1.075352 11 1 0 3.663251 1.228533 1.075963 12 1 0 1.907266 2.506682 -0.147955 13 1 0 -0.088475 2.551860 -1.546847 14 1 0 -0.089207 -2.550609 -1.548038 15 16 0 -2.026823 0.000349 0.724534 16 8 0 -1.709032 -0.001505 2.092440 17 8 0 -3.158480 -0.000354 -0.109875 18 1 0 -0.885847 -1.043071 -2.121735 19 1 0 -0.885521 1.044813 -2.121275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473146 0.000000 4 C 2.875016 2.468870 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527163 2.833025 2.438239 1.346698 7 C 1.343777 2.486880 3.781054 4.218276 3.674680 8 C 2.486881 1.343777 2.441541 3.674679 4.218275 9 H 3.499570 2.187606 1.090261 2.129681 3.441876 10 H 3.962771 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393836 2.184288 1.089235 12 H 2.187605 3.499568 3.923210 3.441876 2.129680 13 H 2.137360 3.487452 4.664333 4.877965 4.043957 14 H 3.487454 2.137361 2.701957 4.043955 4.877963 15 S 3.381980 3.381976 4.281777 4.955376 4.955369 16 O 4.001923 4.001367 4.490164 4.896038 4.896469 17 O 4.149635 4.149251 5.272157 6.105292 6.105539 18 H 2.776003 2.144475 3.454319 4.603000 4.922641 19 H 2.144469 2.775992 4.224606 4.922633 4.602994 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781054 2.942170 0.000000 9 H 3.923211 4.659180 2.637775 0.000000 10 H 3.393837 5.305273 4.573150 2.493015 0.000000 11 H 2.134060 4.573152 5.305272 4.305636 2.458119 12 H 1.090259 2.637777 4.659180 5.013339 4.305637 13 H 2.701959 1.080207 4.022334 5.614474 5.937024 14 H 4.664333 4.022336 1.080209 2.437602 4.765055 15 S 4.281765 3.329689 3.329657 4.745541 5.831725 16 O 4.491083 4.245401 4.244342 4.936937 5.603618 17 O 5.272718 3.700419 3.699547 5.651369 7.031877 18 H 4.224616 2.704079 1.081250 3.718966 5.563044 19 H 3.454316 1.081249 2.704068 4.929293 6.006634 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 4.765058 2.437606 0.000000 14 H 5.937022 5.614474 5.102469 0.000000 15 S 5.831713 4.745525 3.927668 3.927636 0.000000 16 O 5.604252 4.938419 4.731838 4.730205 1.404337 17 O 7.032239 5.652297 4.243066 4.241761 1.406018 18 H 6.006642 4.929304 3.726907 1.799009 3.239105 19 H 5.563040 3.718967 1.799011 3.726899 3.239152 16 17 18 19 16 O 0.000000 17 O 2.636493 0.000000 18 H 4.418344 3.209314 0.000000 19 H 4.419089 3.210054 2.087885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177303 0.5980700 0.5851606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2352101723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000373 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122304083810E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193038 0.000005038 -0.000249983 2 6 0.000192831 -0.000004744 -0.000249662 3 6 0.000090784 0.000007503 -0.000096149 4 6 -0.000021288 -0.000004669 0.000044874 5 6 -0.000021215 0.000004678 0.000044813 6 6 0.000091027 -0.000007404 -0.000096345 7 6 0.000291919 -0.000007220 -0.000379697 8 6 0.000291115 0.000007508 -0.000378814 9 1 0.000008019 0.000000791 -0.000009171 10 1 -0.000011872 0.000001090 0.000011418 11 1 -0.000011866 -0.000001095 0.000011416 12 1 0.000008053 -0.000000784 -0.000009195 13 1 0.000024801 -0.000000531 -0.000033648 14 1 0.000024699 0.000000551 -0.000033535 15 16 -0.000509191 0.000004811 0.000871347 16 8 -0.000704924 -0.000003117 0.000505443 17 8 0.000000172 -0.000002438 0.000124753 18 1 0.000031909 0.000000407 -0.000038892 19 1 0.000031990 -0.000000375 -0.000038973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871347 RMS 0.000209138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005717263 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 10.01303 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853061 0.744483 -0.901579 2 6 0 0.852844 -0.743796 -0.901925 3 6 0 1.922285 -1.416492 -0.144325 4 6 0 2.869866 -0.729436 0.521735 5 6 0 2.870064 0.728870 0.522094 6 6 0 1.922676 1.416514 -0.143635 7 6 0 -0.071524 1.471652 -1.551230 8 6 0 -0.071975 -1.470394 -1.551881 9 1 0 1.909257 -2.506643 -0.152270 10 1 0 3.660219 -1.229581 1.079962 11 1 0 3.660551 1.228525 1.080572 12 1 0 1.909950 2.506672 -0.151049 13 1 0 -0.080290 2.551777 -1.558058 14 1 0 -0.081055 -2.550515 -1.559209 15 16 0 -2.032116 0.000403 0.733578 16 8 0 -1.723780 -0.001574 2.103685 17 8 0 -3.158766 -0.000408 -0.107586 18 1 0 -0.875951 -1.042723 -2.134806 19 1 0 -0.875600 1.044475 -2.134378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473154 0.000000 4 C 2.875023 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438233 1.458306 0.000000 6 C 1.473153 2.527149 2.833007 2.438234 1.346697 7 C 1.343756 2.486818 3.781009 4.218263 3.674689 8 C 2.486818 1.343755 2.441555 3.674688 4.218261 9 H 3.499548 2.187606 1.090258 2.129676 3.441870 10 H 3.962772 3.470622 2.134064 1.089229 2.184284 11 H 3.470621 3.962771 3.393826 2.184282 1.089230 12 H 2.187605 3.499547 3.923189 3.441869 2.129675 13 H 2.137386 3.487413 4.664344 4.878044 4.044083 14 H 3.487415 2.137388 2.702088 4.044082 4.878042 15 S 3.398770 3.398779 4.291340 4.960541 4.960520 16 O 4.028440 4.027850 4.511024 4.912630 4.913083 17 O 4.156927 4.156514 5.274820 6.105074 6.105336 18 H 2.775687 2.144315 3.454250 4.602880 4.922427 19 H 2.144309 2.775676 4.224315 4.922419 4.602874 6 7 8 9 10 6 C 0.000000 7 C 2.441557 0.000000 8 C 3.781009 2.942046 0.000000 9 H 3.923190 4.659122 2.637803 0.000000 10 H 3.393828 5.305256 4.573167 2.493020 0.000000 11 H 2.134064 4.573169 5.305254 4.305625 2.458106 12 H 1.090257 2.637805 4.659121 5.013315 4.305626 13 H 2.702090 1.080182 4.022184 5.614459 5.937106 14 H 4.664345 4.022186 1.080184 2.437775 4.765210 15 S 4.291299 3.350946 3.350928 4.754411 5.833997 16 O 4.511991 4.273026 4.271892 4.956174 5.616356 17 O 5.275416 3.712429 3.711486 5.654031 7.029913 18 H 4.224326 2.703654 1.081241 3.718991 5.562957 19 H 3.454247 1.081240 2.703643 4.928958 6.006411 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.765213 2.437779 0.000000 14 H 5.937104 5.614460 5.102292 0.000000 15 S 5.833964 4.754349 3.945976 3.945972 0.000000 16 O 5.617021 4.957734 4.756998 4.755254 1.404375 17 O 7.030296 5.655017 4.253766 4.252359 1.406021 18 H 6.006419 4.928970 3.726411 1.799058 3.263810 19 H 5.562953 3.718992 1.799061 3.726403 3.263861 16 17 18 19 16 O 0.000000 17 O 2.636077 0.000000 18 H 4.446078 3.226032 0.000000 19 H 4.446888 3.226842 2.087199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5093384 0.5963132 0.5822235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9543629741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123224281377E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186228 0.000004940 -0.000239959 2 6 0.000186025 -0.000004664 -0.000239619 3 6 0.000088024 0.000007315 -0.000093290 4 6 -0.000019300 -0.000004524 0.000040239 5 6 -0.000019218 0.000004537 0.000040164 6 6 0.000088275 -0.000007215 -0.000093492 7 6 0.000281307 -0.000007003 -0.000363192 8 6 0.000280455 0.000007275 -0.000362265 9 1 0.000007749 0.000000771 -0.000008855 10 1 -0.000011317 0.000001063 0.000010572 11 1 -0.000011313 -0.000001066 0.000010567 12 1 0.000007785 -0.000000762 -0.000008880 13 1 0.000023862 -0.000000505 -0.000032100 14 1 0.000023756 0.000000525 -0.000031985 15 16 -0.000492699 0.000005145 0.000842944 16 8 -0.000687911 -0.000003289 0.000484883 17 8 0.000006446 -0.000002574 0.000118641 18 1 0.000030880 0.000000336 -0.000037143 19 1 0.000030965 -0.000000307 -0.000037231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842944 RMS 0.000202046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005961881 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 10.25727 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858497 0.744474 -0.908528 2 6 0 0.858272 -0.743780 -0.908865 3 6 0 1.924762 -1.416481 -0.147105 4 6 0 2.869502 -0.729436 0.522990 5 6 0 2.869703 0.728871 0.523347 6 6 0 1.925160 1.416506 -0.146421 7 6 0 -0.063469 1.471596 -1.561903 8 6 0 -0.063943 -1.470329 -1.562525 9 1 0 1.911939 -2.506630 -0.155360 10 1 0 3.657570 -1.229576 1.084433 11 1 0 3.657905 1.228517 1.085042 12 1 0 1.912644 2.506661 -0.154149 13 1 0 -0.072128 2.551696 -1.569146 14 1 0 -0.072929 -2.550425 -1.570253 15 16 0 -2.037415 0.000463 0.742639 16 8 0 -1.738694 -0.001651 2.114917 17 8 0 -3.158936 -0.000467 -0.105361 18 1 0 -0.866058 -1.042392 -2.147799 19 1 0 -0.865680 1.044155 -2.147406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875028 2.438228 1.458308 0.000000 6 C 1.473161 2.527134 2.832987 2.438229 1.346697 7 C 1.343736 2.486756 3.780966 4.218251 3.674698 8 C 2.486757 1.343736 2.441570 3.674697 4.218249 9 H 3.499525 2.187606 1.090256 2.129672 3.441863 10 H 3.962774 3.470634 2.134067 1.089224 2.184278 11 H 3.470634 3.962772 3.393816 2.184277 1.089225 12 H 2.187605 3.499524 3.923167 3.441863 2.129671 13 H 2.137412 3.487374 4.664354 4.878119 4.044204 14 H 3.487377 2.137413 2.702212 4.044202 4.878117 15 S 3.415584 3.415606 4.300956 4.965766 4.965730 16 O 4.055037 4.054410 4.532041 4.929440 4.929916 17 O 4.164107 4.163664 5.277388 6.104776 6.105055 18 H 2.775388 2.144165 3.454186 4.602767 4.922226 19 H 2.144158 2.775375 4.224038 4.922217 4.602761 6 7 8 9 10 6 C 0.000000 7 C 2.441571 0.000000 8 C 3.780965 2.941924 0.000000 9 H 3.923169 4.659064 2.637830 0.000000 10 H 3.393818 5.305239 4.573184 2.493027 0.000000 11 H 2.134068 4.573186 5.305237 4.305615 2.458093 12 H 1.090254 2.637832 4.659063 5.013291 4.305615 13 H 2.702214 1.080159 4.022038 5.614443 5.937183 14 H 4.664355 4.022040 1.080161 2.437938 4.765357 15 S 4.300884 3.372182 3.372180 4.763330 5.836324 16 O 4.533061 4.300679 4.299463 4.975560 5.629331 17 O 5.278024 3.724299 3.723278 5.656600 7.027879 18 H 4.224049 2.703249 1.081233 3.719016 5.562875 19 H 3.454182 1.081232 2.703237 4.928639 6.006199 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 4.765361 2.437943 0.000000 14 H 5.937181 5.614444 5.102121 0.000000 15 S 5.836268 4.763216 3.964277 3.964304 0.000000 16 O 5.630030 4.977204 4.782190 4.780324 1.404416 17 O 7.028285 5.657650 4.264339 4.262820 1.406028 18 H 6.006208 4.928652 3.725940 1.799105 3.288504 19 H 5.562871 3.719017 1.799108 3.725931 3.288559 16 17 18 19 16 O 0.000000 17 O 2.635664 0.000000 18 H 4.473856 3.242599 0.000000 19 H 4.474736 3.243487 2.086546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5011288 0.5945335 0.5792980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6757664534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124111560554E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.60D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179459 0.000004878 -0.000230118 2 6 0.000179240 -0.000004598 -0.000229767 3 6 0.000085314 0.000007135 -0.000090474 4 6 -0.000017442 -0.000004416 0.000035858 5 6 -0.000017364 0.000004434 0.000035776 6 6 0.000085567 -0.000007042 -0.000090692 7 6 0.000270688 -0.000006808 -0.000346969 8 6 0.000269795 0.000007060 -0.000345997 9 1 0.000007493 0.000000751 -0.000008551 10 1 -0.000010787 0.000001033 0.000009766 11 1 -0.000010779 -0.000001037 0.000009759 12 1 0.000007530 -0.000000744 -0.000008578 13 1 0.000022925 -0.000000484 -0.000030596 14 1 0.000022814 0.000000503 -0.000030475 15 16 -0.000476096 0.000005502 0.000814827 16 8 -0.000670813 -0.000003476 0.000464433 17 8 0.000012713 -0.000002718 0.000112723 18 1 0.000029825 0.000000275 -0.000035415 19 1 0.000029918 -0.000000248 -0.000035510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814827 RMS 0.000195018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243134 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 10.50152 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863934 0.744465 -0.915441 2 6 0 0.863700 -0.743765 -0.915767 3 6 0 1.927254 -1.416470 -0.149904 4 6 0 2.869175 -0.729437 0.524159 5 6 0 2.869379 0.728872 0.524514 6 6 0 1.927660 1.416498 -0.149227 7 6 0 -0.055432 1.471541 -1.572483 8 6 0 -0.055932 -1.470264 -1.573073 9 1 0 1.914632 -2.506616 -0.158458 10 1 0 3.654976 -1.229571 1.088767 11 1 0 3.655314 1.228510 1.089374 12 1 0 1.915351 2.506651 -0.157258 13 1 0 -0.063993 2.551617 -1.580111 14 1 0 -0.064833 -2.550337 -1.581171 15 16 0 -2.042718 0.000529 0.751718 16 8 0 -1.753778 -0.001734 2.126133 17 8 0 -3.158983 -0.000532 -0.103205 18 1 0 -0.856177 -1.042075 -2.160704 19 1 0 -0.855768 1.043849 -2.160349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875035 2.468911 1.346696 0.000000 5 C 2.468911 2.875033 2.438223 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438225 1.346697 7 C 1.343718 2.486696 3.780923 4.218239 3.674707 8 C 2.486697 1.343718 2.441584 3.674706 4.218237 9 H 3.499502 2.187606 1.090253 2.129668 3.441857 10 H 3.962774 3.470646 2.134071 1.089219 2.184272 11 H 3.470646 3.962773 3.393806 2.184271 1.089219 12 H 2.187605 3.499501 3.923145 3.441856 2.129667 13 H 2.137436 3.487335 4.664362 4.878191 4.044319 14 H 3.487338 2.137438 2.702331 4.044317 4.878189 15 S 3.432417 3.432455 4.310625 4.971049 4.970996 16 O 4.081716 4.081049 4.553221 4.946471 4.946974 17 O 4.171165 4.170688 5.279855 6.104391 6.104688 18 H 2.775102 2.144023 3.454125 4.602661 4.922034 19 H 2.144016 2.775088 4.223774 4.922025 4.602654 6 7 8 9 10 6 C 0.000000 7 C 2.441586 0.000000 8 C 3.780922 2.941805 0.000000 9 H 3.923147 4.659007 2.637856 0.000000 10 H 3.393808 5.305222 4.573201 2.493033 0.000000 11 H 2.134072 4.573203 5.305220 4.305604 2.458081 12 H 1.090252 2.637859 4.659007 5.013267 4.305604 13 H 2.702333 1.080137 4.021896 5.614426 5.937257 14 H 4.664362 4.021898 1.080140 2.438095 4.765498 15 S 4.310518 3.393390 3.393406 4.772297 5.838704 16 O 4.554298 4.328358 4.327053 4.995100 5.642547 17 O 5.280533 3.736015 3.734910 5.659071 7.025765 18 H 4.223786 2.702862 1.081225 3.719039 5.562798 19 H 3.454121 1.081224 2.702849 4.928335 6.005997 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 4.765502 2.438100 0.000000 14 H 5.937255 5.614426 5.101954 0.000000 15 S 5.838623 4.772126 3.982566 3.982627 0.000000 16 O 5.643284 4.996837 4.807414 4.805416 1.404460 17 O 7.026197 5.660190 4.274773 4.273132 1.406038 18 H 6.006007 4.928348 3.725489 1.799149 3.313171 19 H 5.562793 3.719041 1.799153 3.725479 3.313231 16 17 18 19 16 O 0.000000 17 O 2.635251 0.000000 18 H 4.501663 3.258993 0.000000 19 H 4.502621 3.259965 2.085923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931016 0.5927315 0.5763847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.3994925444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000376 0.000000 -0.000491 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124966160296E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.07D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172684 0.000004777 -0.000220369 2 6 0.000172459 -0.000004497 -0.000220003 3 6 0.000082604 0.000006957 -0.000087671 4 6 -0.000015661 -0.000004297 0.000031687 5 6 -0.000015588 0.000004318 0.000031608 6 6 0.000082868 -0.000006867 -0.000087916 7 6 0.000259998 -0.000006606 -0.000330941 8 6 0.000259054 0.000006837 -0.000329911 9 1 0.000007241 0.000000731 -0.000008262 10 1 -0.000010268 0.000001006 0.000008986 11 1 -0.000010261 -0.000001010 0.000008980 12 1 0.000007280 -0.000000726 -0.000008293 13 1 0.000021997 -0.000000465 -0.000029133 14 1 0.000021877 0.000000481 -0.000029004 15 16 -0.000459352 0.000005874 0.000786827 16 8 -0.000653523 -0.000003674 0.000443998 17 8 0.000019018 -0.000002867 0.000106919 18 1 0.000028737 0.000000224 -0.000033703 19 1 0.000028836 -0.000000196 -0.000033799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786827 RMS 0.000188011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553981 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 10.74576 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869370 0.744455 -0.922316 2 6 0 0.869126 -0.743749 -0.922632 3 6 0 1.929762 -1.416458 -0.152723 4 6 0 2.868887 -0.729438 0.525242 5 6 0 2.869094 0.728873 0.525595 6 6 0 1.930176 1.416490 -0.152054 7 6 0 -0.047417 1.471487 -1.582967 8 6 0 -0.047947 -1.470201 -1.583522 9 1 0 1.917338 -2.506603 -0.161569 10 1 0 3.652439 -1.229566 1.092962 11 1 0 3.652780 1.228502 1.093568 12 1 0 1.918071 2.506640 -0.160381 13 1 0 -0.055887 2.551540 -1.590956 14 1 0 -0.056771 -2.550251 -1.591963 15 16 0 -2.048023 0.000603 0.760816 16 8 0 -1.769040 -0.001826 2.137334 17 8 0 -3.158896 -0.000603 -0.101121 18 1 0 -0.846318 -1.041771 -2.173508 19 1 0 -0.845876 1.043555 -2.173195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875040 2.468924 1.346696 0.000000 5 C 2.468924 2.875038 2.438218 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438220 1.346697 7 C 1.343701 2.486637 3.780881 4.218227 3.674717 8 C 2.486637 1.343701 2.441598 3.674715 4.218225 9 H 3.499479 2.187606 1.090251 2.129664 3.441850 10 H 3.962774 3.470658 2.134075 1.089214 2.184266 11 H 3.470657 3.962772 3.393796 2.184264 1.089214 12 H 2.187605 3.499477 3.923124 3.441850 2.129663 13 H 2.137460 3.487296 4.664368 4.878259 4.044430 14 H 3.487299 2.137462 2.702445 4.044428 4.878257 15 S 3.449265 3.449321 4.320345 4.976390 4.976318 16 O 4.108479 4.107768 4.574569 4.963731 4.964263 17 O 4.178086 4.177573 5.282211 6.103909 6.104226 18 H 2.774828 2.143889 3.454068 4.602560 4.921852 19 H 2.143881 2.774814 4.223521 4.921842 4.602552 6 7 8 9 10 6 C 0.000000 7 C 2.441600 0.000000 8 C 3.780880 2.941688 0.000000 9 H 3.923125 4.658952 2.637882 0.000000 10 H 3.393798 5.305206 4.573218 2.493039 0.000000 11 H 2.134076 4.573220 5.305204 4.305593 2.458068 12 H 1.090249 2.637885 4.658951 5.013243 4.305594 13 H 2.702447 1.080116 4.021756 5.614408 5.937327 14 H 4.664369 4.021759 1.080119 2.438245 4.765634 15 S 4.320201 3.414563 3.414599 4.781313 5.841138 16 O 4.575710 4.356062 4.354659 5.014802 5.656014 17 O 5.282935 3.747562 3.746363 5.661435 7.023565 18 H 4.223535 2.702489 1.081219 3.719063 5.562725 19 H 3.454063 1.081217 2.702476 4.928043 6.005805 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.765638 2.438251 0.000000 14 H 5.937325 5.614408 5.101792 0.000000 15 S 5.841029 4.781080 4.000839 4.000938 0.000000 16 O 5.656792 5.016641 4.832672 4.830527 1.404507 17 O 7.024025 5.662630 4.285057 4.283281 1.406050 18 H 6.005815 4.928058 3.725055 1.799192 3.337797 19 H 5.562720 3.719064 1.799196 3.725045 3.337862 16 17 18 19 16 O 0.000000 17 O 2.634840 0.000000 18 H 4.529488 3.275185 0.000000 19 H 4.530531 3.276251 2.085326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4852572 0.5909079 0.5734846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1256146712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125788153887E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.96D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165847 0.000004683 -0.000210662 2 6 0.000165609 -0.000004408 -0.000210262 3 6 0.000079914 0.000006775 -0.000084900 4 6 -0.000013941 -0.000004185 0.000027701 5 6 -0.000013863 0.000004211 0.000027610 6 6 0.000080194 -0.000006688 -0.000085157 7 6 0.000249219 -0.000006403 -0.000315040 8 6 0.000248218 0.000006618 -0.000313960 9 1 0.000006989 0.000000714 -0.000007971 10 1 -0.000009755 0.000000979 0.000008235 11 1 -0.000009749 -0.000000982 0.000008227 12 1 0.000007029 -0.000000707 -0.000008003 13 1 0.000021054 -0.000000448 -0.000027680 14 1 0.000020930 0.000000462 -0.000027545 15 16 -0.000442445 0.000006260 0.000758813 16 8 -0.000635979 -0.000003882 0.000423496 17 8 0.000025381 -0.000003023 0.000101202 18 1 0.000027620 0.000000175 -0.000032001 19 1 0.000027725 -0.000000151 -0.000032103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758813 RMS 0.000181000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905187 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 10.99001 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874802 0.744446 -0.929153 2 6 0 0.874548 -0.743732 -0.929456 3 6 0 1.932287 -1.416447 -0.155565 4 6 0 2.868639 -0.729438 0.526237 5 6 0 2.868849 0.728873 0.526587 6 6 0 1.932710 1.416482 -0.154905 7 6 0 -0.039430 1.471434 -1.593350 8 6 0 -0.039991 -1.470138 -1.593866 9 1 0 1.920059 -2.506589 -0.164694 10 1 0 3.649961 -1.229561 1.097017 11 1 0 3.650306 1.228495 1.097621 12 1 0 1.920807 2.506630 -0.163520 13 1 0 -0.047815 2.551465 -1.601676 14 1 0 -0.048747 -2.550167 -1.602627 15 16 0 -2.053326 0.000685 0.769933 16 8 0 -1.784488 -0.001927 2.148517 17 8 0 -3.158664 -0.000681 -0.099116 18 1 0 -0.836492 -1.041478 -2.186200 19 1 0 -0.836012 1.043273 -2.185932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875044 2.468936 1.346697 0.000000 5 C 2.468936 2.875042 2.438213 1.458311 0.000000 6 C 1.473181 2.527086 2.832929 2.438214 1.346697 7 C 1.343685 2.486578 3.780839 4.218217 3.674727 8 C 2.486579 1.343685 2.441613 3.674725 4.218214 9 H 3.499455 2.187605 1.090249 2.129661 3.441844 10 H 3.962773 3.470668 2.134079 1.089209 2.184260 11 H 3.470668 3.962771 3.393786 2.184258 1.089209 12 H 2.187604 3.499453 3.923102 3.441843 2.129660 13 H 2.137483 3.487257 4.664372 4.878324 4.044537 14 H 3.487260 2.137484 2.702555 4.044535 4.878322 15 S 3.466123 3.466198 4.330118 4.981788 4.981696 16 O 4.135330 4.134570 4.596093 4.981231 4.981794 17 O 4.184857 4.184303 5.284445 6.103322 6.103660 18 H 2.774566 2.143762 3.454014 4.602464 4.921677 19 H 2.143753 2.774551 4.223279 4.921667 4.602456 6 7 8 9 10 6 C 0.000000 7 C 2.441615 0.000000 8 C 3.780838 2.941572 0.000000 9 H 3.923103 4.658896 2.637908 0.000000 10 H 3.393789 5.305191 4.573235 2.493045 0.000000 11 H 2.134080 4.573237 5.305188 4.305583 2.458056 12 H 1.090247 2.637911 4.658895 5.013219 4.305583 13 H 2.702557 1.080096 4.021619 5.614389 5.937395 14 H 4.664373 4.021622 1.080100 2.438390 4.765765 15 S 4.329930 3.435693 3.435751 4.790380 5.843627 16 O 4.597304 4.383787 4.382276 5.034674 5.669742 17 O 5.285220 3.758920 3.757619 5.663683 7.021271 18 H 4.223293 2.702130 1.081213 3.719086 5.562656 19 H 3.454009 1.081211 2.702115 4.927763 6.005621 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 4.765770 2.438397 0.000000 14 H 5.937392 5.614389 5.101633 0.000000 15 S 5.843486 4.790077 4.019090 4.019231 0.000000 16 O 5.670565 5.036625 4.857962 4.855657 1.404555 17 O 7.021761 5.664961 4.295174 4.293251 1.406065 18 H 6.005632 4.927778 3.724637 1.799233 3.362367 19 H 5.562650 3.719088 1.799237 3.724626 3.362437 16 17 18 19 16 O 0.000000 17 O 2.634429 0.000000 18 H 4.557317 3.291149 0.000000 19 H 4.558454 3.292317 2.084751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4775963 0.5890630 0.5705985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8542077648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126577509535E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158948 0.000004576 -0.000200968 2 6 0.000158697 -0.000004303 -0.000200538 3 6 0.000077203 0.000006591 -0.000082094 4 6 -0.000012233 -0.000004070 0.000023855 5 6 -0.000012153 0.000004101 0.000023754 6 6 0.000077495 -0.000006506 -0.000082368 7 6 0.000238310 -0.000006194 -0.000299209 8 6 0.000237252 0.000006390 -0.000298074 9 1 0.000006742 0.000000695 -0.000007687 10 1 -0.000009242 0.000000952 0.000007502 11 1 -0.000009236 -0.000000953 0.000007495 12 1 0.000006783 -0.000000689 -0.000007721 13 1 0.000020110 -0.000000432 -0.000026251 14 1 0.000019979 0.000000444 -0.000026108 15 16 -0.000425408 0.000006662 0.000730735 16 8 -0.000618126 -0.000004101 0.000402873 17 8 0.000031822 -0.000003186 0.000095529 18 1 0.000026473 0.000000132 -0.000030309 19 1 0.000026584 -0.000000109 -0.000030415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730735 RMS 0.000173970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302836 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 11.23425 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880229 0.744436 -0.935948 2 6 0 0.879963 -0.743716 -0.936238 3 6 0 1.934829 -1.416436 -0.158430 4 6 0 2.868435 -0.729438 0.527141 5 6 0 2.868649 0.728874 0.527488 6 6 0 1.935263 1.416474 -0.157780 7 6 0 -0.031476 1.471381 -1.603628 8 6 0 -0.032072 -1.470077 -1.604101 9 1 0 1.922796 -2.506575 -0.167837 10 1 0 3.647549 -1.229556 1.100926 11 1 0 3.647898 1.228488 1.101528 12 1 0 1.923561 2.506619 -0.166679 13 1 0 -0.039783 2.551392 -1.612271 14 1 0 -0.040767 -2.550085 -1.613159 15 16 0 -2.058628 0.000775 0.779071 16 8 0 -1.800131 -0.002039 2.159683 17 8 0 -3.158273 -0.000767 -0.097197 18 1 0 -0.826707 -1.041196 -2.198766 19 1 0 -0.826187 1.043001 -2.198548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875048 2.468948 1.346697 0.000000 5 C 2.468948 2.875045 2.438207 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438209 1.346698 7 C 1.343671 2.486520 3.780798 4.218206 3.674737 8 C 2.486521 1.343670 2.441627 3.674736 4.218203 9 H 3.499430 2.187605 1.090246 2.129658 3.441837 10 H 3.962772 3.470679 2.134083 1.089204 2.184253 11 H 3.470678 3.962770 3.393776 2.184251 1.089204 12 H 2.187604 3.499428 3.923080 3.441837 2.129657 13 H 2.137504 3.487218 4.664376 4.878387 4.044641 14 H 3.487221 2.137506 2.702661 4.044638 4.878385 15 S 3.482987 3.483083 4.339942 4.987247 4.987131 16 O 4.162269 4.161456 4.617802 4.998981 4.999580 17 O 4.191459 4.190860 5.286545 6.102620 6.102982 18 H 2.774315 2.143641 3.453963 4.602374 4.921511 19 H 2.143631 2.774298 4.223046 4.921499 4.602365 6 7 8 9 10 6 C 0.000000 7 C 2.441629 0.000000 8 C 3.780797 2.941458 0.000000 9 H 3.923082 4.658842 2.637933 0.000000 10 H 3.393779 5.305176 4.573251 2.493052 0.000000 11 H 2.134084 4.573254 5.305173 4.305573 2.458044 12 H 1.090244 2.637937 4.658841 5.013195 4.305573 13 H 2.702664 1.080078 4.021484 5.614369 5.937459 14 H 4.664377 4.021488 1.080081 2.438530 4.765892 15 S 4.339707 3.456773 3.456854 4.799498 5.846175 16 O 4.619089 4.411532 4.409902 5.054724 5.683747 17 O 5.287377 3.770068 3.768655 5.665803 7.018877 18 H 4.223062 2.701782 1.081208 3.719110 5.562591 19 H 3.453958 1.081206 2.701767 4.927493 6.005444 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 4.765897 2.438537 0.000000 14 H 5.937456 5.614370 5.101477 0.000000 15 S 5.845998 4.799117 4.037314 4.037501 0.000000 16 O 5.684620 5.056798 4.883285 4.880802 1.404606 17 O 7.019400 5.667173 4.305107 4.303023 1.406082 18 H 6.005456 4.927510 3.724234 1.799273 3.386864 19 H 5.562585 3.719112 1.799277 3.724222 3.386940 16 17 18 19 16 O 0.000000 17 O 2.634020 0.000000 18 H 4.585137 3.306854 0.000000 19 H 4.586377 3.308134 2.084197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701205 0.5871974 0.5677270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5853518659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127334142960E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.62D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151969 0.000004464 -0.000191262 2 6 0.000151705 -0.000004193 -0.000190804 3 6 0.000074476 0.000006399 -0.000079258 4 6 -0.000010518 -0.000003952 0.000020132 5 6 -0.000010435 0.000003988 0.000020022 6 6 0.000074783 -0.000006316 -0.000079553 7 6 0.000227275 -0.000005975 -0.000283437 8 6 0.000226155 0.000006153 -0.000282241 9 1 0.000006493 0.000000675 -0.000007402 10 1 -0.000008724 0.000000924 0.000006789 11 1 -0.000008718 -0.000000924 0.000006780 12 1 0.000006537 -0.000000669 -0.000007439 13 1 0.000019160 -0.000000416 -0.000024837 14 1 0.000019020 0.000000427 -0.000024686 15 16 -0.000408276 0.000007080 0.000702552 16 8 -0.000599952 -0.000004332 0.000382101 17 8 0.000038343 -0.000003354 0.000089902 18 1 0.000025294 0.000000092 -0.000028623 19 1 0.000025412 -0.000000072 -0.000028735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702552 RMS 0.000166915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007755358 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 11.47850 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885646 0.744426 -0.942699 2 6 0 0.885368 -0.743699 -0.942974 3 6 0 1.937392 -1.416424 -0.161320 4 6 0 2.868279 -0.729438 0.527950 5 6 0 2.868497 0.728874 0.528293 6 6 0 1.937837 1.416466 -0.160681 7 6 0 -0.023561 1.471329 -1.613793 8 6 0 -0.024196 -1.470016 -1.614219 9 1 0 1.925551 -2.506561 -0.170999 10 1 0 3.645209 -1.229551 1.104683 11 1 0 3.645563 1.228481 1.105282 12 1 0 1.926334 2.506609 -0.169858 13 1 0 -0.031794 2.551320 -1.622737 14 1 0 -0.032836 -2.550004 -1.623554 15 16 0 -2.063926 0.000876 0.788231 16 8 0 -1.815979 -0.002162 2.170830 17 8 0 -3.157708 -0.000861 -0.095373 18 1 0 -0.816978 -1.040924 -2.211193 19 1 0 -0.816412 1.042738 -2.211031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875051 2.468959 1.346698 0.000000 5 C 2.468959 2.875048 2.438202 1.458312 0.000000 6 C 1.473192 2.527051 2.832891 2.438204 1.346699 7 C 1.343657 2.486463 3.780758 4.218196 3.674748 8 C 2.486464 1.343656 2.441641 3.674746 4.218192 9 H 3.499406 2.187604 1.090244 2.129656 3.441830 10 H 3.962769 3.470688 2.134087 1.089199 2.184247 11 H 3.470688 3.962767 3.393767 2.184245 1.089199 12 H 2.187603 3.499403 3.923058 3.441830 2.129654 13 H 2.137526 3.487179 4.664379 4.878448 4.044741 14 H 3.487183 2.137528 2.702763 4.044738 4.878445 15 S 3.499851 3.499970 4.349819 4.992770 4.992629 16 O 4.189300 4.188428 4.639704 5.016997 5.017635 17 O 4.197872 4.197225 5.288498 6.101794 6.102182 18 H 2.774072 2.143525 3.453915 4.602287 4.921351 19 H 2.143516 2.774055 4.222822 4.921339 4.602278 6 7 8 9 10 6 C 0.000000 7 C 2.441644 0.000000 8 C 3.780757 2.941345 0.000000 9 H 3.923060 4.658788 2.637958 0.000000 10 H 3.393769 5.305161 4.573268 2.493059 0.000000 11 H 2.134087 4.573271 5.305157 4.305563 2.458031 12 H 1.090242 2.637962 4.658787 5.013170 4.305563 13 H 2.702766 1.080060 4.021352 5.614348 5.937521 14 H 4.664380 4.021356 1.080063 2.438665 4.766014 15 S 4.349532 3.477793 3.477900 4.808668 5.848787 16 O 4.641076 4.439292 4.437531 5.074961 5.698046 17 O 5.289391 3.780982 3.779446 5.667784 7.016374 18 H 4.222839 2.701446 1.081204 3.719133 5.562528 19 H 3.453910 1.081202 2.701430 4.927232 6.005274 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 4.766020 2.438672 0.000000 14 H 5.937517 5.614349 5.101325 0.000000 15 S 5.848572 4.808202 4.055501 4.055739 0.000000 16 O 5.698975 5.077171 4.908639 4.905960 1.404659 17 O 7.016933 5.669255 4.314836 4.312574 1.406101 18 H 6.005287 4.927251 3.723844 1.799311 3.411271 19 H 5.562522 3.719135 1.799316 3.723831 3.411354 16 17 18 19 16 O 0.000000 17 O 2.633613 0.000000 18 H 4.612934 3.322265 0.000000 19 H 4.614288 3.323668 2.083662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628315 0.5853111 0.5648710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3191337038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000377 0.000000 -0.000483 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128057958938E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144914 0.000004344 -0.000181544 2 6 0.000144637 -0.000004071 -0.000181060 3 6 0.000071732 0.000006198 -0.000076386 4 6 -0.000008778 -0.000003830 0.000016523 5 6 -0.000008693 0.000003872 0.000016404 6 6 0.000072055 -0.000006118 -0.000076705 7 6 0.000216120 -0.000005744 -0.000267719 8 6 0.000214932 0.000005905 -0.000266457 9 1 0.000006245 0.000000654 -0.000007117 10 1 -0.000008198 0.000000894 0.000006093 11 1 -0.000008192 -0.000000894 0.000006083 12 1 0.000006290 -0.000000649 -0.000007156 13 1 0.000018203 -0.000000399 -0.000023435 14 1 0.000018055 0.000000409 -0.000023275 15 16 -0.000391102 0.000007516 0.000674256 16 8 -0.000581455 -0.000004575 0.000361169 17 8 0.000044932 -0.000003530 0.000084340 18 1 0.000024088 0.000000056 -0.000026949 19 1 0.000024214 -0.000000037 -0.000027066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674256 RMS 0.000159841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008273244 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 11.72274 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891051 0.744416 -0.949402 2 6 0 0.890758 -0.743682 -0.949660 3 6 0 1.939974 -1.416413 -0.164236 4 6 0 2.868177 -0.729437 0.528658 5 6 0 2.868399 0.728874 0.528998 6 6 0 1.940432 1.416459 -0.163609 7 6 0 -0.015691 1.471278 -1.623840 8 6 0 -0.016369 -1.469956 -1.624214 9 1 0 1.928325 -2.506547 -0.174181 10 1 0 3.642950 -1.229545 1.108279 11 1 0 3.643309 1.228474 1.108875 12 1 0 1.929129 2.506599 -0.173060 13 1 0 -0.023855 2.551250 -1.633067 14 1 0 -0.024962 -2.549925 -1.633807 15 16 0 -2.069218 0.000988 0.797414 16 8 0 -1.832046 -0.002299 2.181956 17 8 0 -3.156955 -0.000966 -0.093654 18 1 0 -0.807315 -1.040660 -2.223467 19 1 0 -0.806699 1.042484 -2.223365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875053 2.468970 1.346699 0.000000 5 C 2.468969 2.875050 2.438196 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438199 1.346700 7 C 1.343644 2.486407 3.780719 4.218186 3.674758 8 C 2.486408 1.343643 2.441656 3.674756 4.218182 9 H 3.499381 2.187603 1.090242 2.129654 3.441824 10 H 3.962767 3.470697 2.134090 1.089193 2.184240 11 H 3.470697 3.962764 3.393757 2.184238 1.089194 12 H 2.187602 3.499378 3.923037 3.441823 2.129652 13 H 2.137546 3.487140 4.664380 4.878506 4.044838 14 H 3.487144 2.137549 2.702862 4.044835 4.878502 15 S 3.516709 3.516854 4.359750 4.998362 4.998192 16 O 4.216426 4.215487 4.661810 5.035297 5.035977 17 O 4.204076 4.203375 5.290290 6.100833 6.101250 18 H 2.773839 2.143416 3.453870 4.602205 4.921197 19 H 2.143405 2.773820 4.222607 4.921184 4.602195 6 7 8 9 10 6 C 0.000000 7 C 2.441658 0.000000 8 C 3.780717 2.941234 0.000000 9 H 3.923039 4.658735 2.637983 0.000000 10 H 3.393760 5.305147 4.573285 2.493066 0.000000 11 H 2.134091 4.573288 5.305142 4.305552 2.458019 12 H 1.090240 2.637987 4.658733 5.013146 4.305553 13 H 2.702866 1.080042 4.021223 5.614328 5.937580 14 H 4.664382 4.021227 1.080046 2.438795 4.766132 15 S 4.359405 3.498742 3.498877 4.817892 5.851471 16 O 4.663275 4.467064 4.465157 5.095394 5.712661 17 O 5.291251 3.791637 3.789964 5.669612 7.013756 18 H 4.222624 2.701121 1.081200 3.719156 5.562469 19 H 3.453865 1.081198 2.701103 4.926981 6.005111 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 4.766139 2.438803 0.000000 14 H 5.937576 5.614329 5.101176 0.000000 15 S 5.851213 4.817331 4.073645 4.073939 0.000000 16 O 5.713651 5.097755 4.934022 4.931126 1.404713 17 O 7.014356 5.671193 4.324340 4.321880 1.406122 18 H 6.005124 4.927001 3.723467 1.799349 3.435572 19 H 5.562463 3.719158 1.799353 3.723453 3.435662 16 17 18 19 16 O 0.000000 17 O 2.633209 0.000000 18 H 4.640692 3.337346 0.000000 19 H 4.642173 3.338886 2.083145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4557320 0.5834046 0.5620312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0556447902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128748897076E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.49D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137792 0.000004215 -0.000171821 2 6 0.000137502 -0.000003939 -0.000171303 3 6 0.000068973 0.000005985 -0.000073484 4 6 -0.000007002 -0.000003700 0.000013028 5 6 -0.000006913 0.000003749 0.000012895 6 6 0.000069314 -0.000005907 -0.000073823 7 6 0.000204868 -0.000005501 -0.000252074 8 6 0.000203604 0.000005643 -0.000250740 9 1 0.000005995 0.000000632 -0.000006829 10 1 -0.000007662 0.000000863 0.000005414 11 1 -0.000007655 -0.000000862 0.000005403 12 1 0.000006044 -0.000000628 -0.000006871 13 1 0.000017241 -0.000000383 -0.000022046 14 1 0.000017085 0.000000391 -0.000021877 15 16 -0.000373946 0.000007967 0.000645869 16 8 -0.000562659 -0.000004831 0.000340080 17 8 0.000051570 -0.000003712 0.000078871 18 1 0.000022857 0.000000024 -0.000025284 19 1 0.000022991 -0.000000006 -0.000025408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645869 RMS 0.000152757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008867912 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 11.96698 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896440 0.744406 -0.956052 2 6 0 0.896132 -0.743665 -0.956292 3 6 0 1.942580 -1.416401 -0.167179 4 6 0 2.868134 -0.729436 0.529261 5 6 0 2.868361 0.728874 0.529596 6 6 0 1.943051 1.416451 -0.166567 7 6 0 -0.007875 1.471229 -1.633759 8 6 0 -0.008601 -1.469897 -1.634074 9 1 0 1.931120 -2.506533 -0.177385 10 1 0 3.640783 -1.229540 1.111704 11 1 0 3.641147 1.228467 1.112297 12 1 0 1.931946 2.506589 -0.176286 13 1 0 -0.015974 2.551182 -1.643255 14 1 0 -0.017152 -2.549848 -1.643909 15 16 0 -2.074504 0.001113 0.806621 16 8 0 -1.848344 -0.002451 2.193060 17 8 0 -3.155997 -0.001081 -0.092051 18 1 0 -0.797732 -1.040406 -2.235571 19 1 0 -0.797061 1.042240 -2.235537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875055 2.468980 1.346700 0.000000 5 C 2.468980 2.875052 2.438191 1.458311 0.000000 6 C 1.473202 2.527016 2.832853 2.438194 1.346701 7 C 1.343631 2.486352 3.780680 4.218177 3.674769 8 C 2.486353 1.343631 2.441670 3.674766 4.218172 9 H 3.499355 2.187602 1.090240 2.129652 3.441817 10 H 3.962763 3.470705 2.134094 1.089188 2.184233 11 H 3.470705 3.962760 3.393747 2.184231 1.089188 12 H 2.187600 3.499353 3.923015 3.441817 2.129650 13 H 2.137566 3.487101 4.664381 4.878562 4.044932 14 H 3.487106 2.137569 2.702958 4.044928 4.878558 15 S 3.533555 3.533728 4.369736 5.004029 5.003828 16 O 4.243647 4.242636 4.684131 5.053899 5.054627 17 O 4.210047 4.209286 5.291905 6.099728 6.100177 18 H 2.773615 2.143311 3.453827 4.602127 4.921050 19 H 2.143300 2.773594 4.222399 4.921036 4.602116 6 7 8 9 10 6 C 0.000000 7 C 2.441673 0.000000 8 C 3.780678 2.941125 0.000000 9 H 3.923018 4.658682 2.638007 0.000000 10 H 3.393750 5.305132 4.573301 2.493073 0.000000 11 H 2.134095 4.573305 5.305128 4.305542 2.458006 12 H 1.090237 2.638011 4.658681 5.013122 4.305543 13 H 2.702961 1.080026 4.021096 5.614307 5.937637 14 H 4.664383 4.021100 1.080030 2.438921 4.766247 15 S 4.369327 3.519609 3.519775 4.827172 5.854237 16 O 4.685701 4.494841 4.492773 5.116033 5.727617 17 O 5.292942 3.802003 3.800178 5.671273 7.011017 18 H 4.222418 2.700807 1.081197 3.719179 5.562413 19 H 3.453821 1.081195 2.700788 4.926738 6.004953 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 4.766254 2.438930 0.000000 14 H 5.937633 5.614308 5.101031 0.000000 15 S 5.853930 4.826505 4.091735 4.092090 0.000000 16 O 5.728674 5.118561 4.959429 4.956292 1.404769 17 O 7.011661 5.672976 4.333593 4.330915 1.406144 18 H 6.004968 4.926760 3.723102 1.799385 3.459745 19 H 5.562406 3.719181 1.799389 3.723087 3.459845 16 17 18 19 16 O 0.000000 17 O 2.632810 0.000000 18 H 4.668395 3.352057 0.000000 19 H 4.670016 3.353749 2.082645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488251 0.5814778 0.5592083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7949870297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129406952545E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.58D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130623 0.000004078 -0.000162108 2 6 0.000130316 -0.000003797 -0.000161554 3 6 0.000066203 0.000005758 -0.000070545 4 6 -0.000005178 -0.000003562 0.000009640 5 6 -0.000005087 0.000003617 0.000009496 6 6 0.000066565 -0.000005682 -0.000070910 7 6 0.000193542 -0.000005246 -0.000236527 8 6 0.000192197 0.000005369 -0.000235115 9 1 0.000005746 0.000000609 -0.000006539 10 1 -0.000007113 0.000000829 0.000004754 11 1 -0.000007106 -0.000000827 0.000004742 12 1 0.000005797 -0.000000605 -0.000006585 13 1 0.000016277 -0.000000366 -0.000020672 14 1 0.000016111 0.000000372 -0.000020493 15 16 -0.000356876 0.000008436 0.000617425 16 8 -0.000543601 -0.000005101 0.000318849 17 8 0.000058231 -0.000003901 0.000073545 18 1 0.000021605 -0.000000006 -0.000023637 19 1 0.000021748 0.000000023 -0.000023766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617425 RMS 0.000145678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009555202 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 12.21122 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901809 0.744395 -0.962644 2 6 0 0.901483 -0.743648 -0.962863 3 6 0 1.945209 -1.416390 -0.170150 4 6 0 2.868159 -0.729435 0.529750 5 6 0 2.868391 0.728875 0.530080 6 6 0 1.945695 1.416444 -0.169554 7 6 0 -0.000121 1.471180 -1.643540 8 6 0 -0.000901 -1.469839 -1.643791 9 1 0 1.933938 -2.506519 -0.180611 10 1 0 3.638720 -1.229534 1.114947 11 1 0 3.639089 1.228460 1.115535 12 1 0 1.934788 2.506578 -0.179538 13 1 0 -0.008156 2.551116 -1.653294 14 1 0 -0.009415 -2.549773 -1.653850 15 16 0 -2.079783 0.001253 0.815853 16 8 0 -1.864887 -0.002619 2.204139 17 8 0 -3.154814 -0.001208 -0.090574 18 1 0 -0.788244 -1.040160 -2.247487 19 1 0 -0.787510 1.042003 -2.247529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526999 1.473207 0.000000 4 C 2.875057 2.468990 1.346701 0.000000 5 C 2.468989 2.875053 2.438185 1.458310 0.000000 6 C 1.473207 2.526997 2.832834 2.438188 1.346702 7 C 1.343620 2.486298 3.780642 4.218167 3.674780 8 C 2.486299 1.343619 2.441683 3.674777 4.218162 9 H 3.499330 2.187600 1.090238 2.129651 3.441811 10 H 3.962760 3.470713 2.134097 1.089182 2.184226 11 H 3.470713 3.962756 3.393736 2.184223 1.089183 12 H 2.187599 3.499327 3.922993 3.441810 2.129648 13 H 2.137586 3.487063 4.664382 4.878616 4.045023 14 H 3.487068 2.137589 2.703050 4.045019 4.878612 15 S 3.550381 3.550585 4.379780 5.009780 5.009544 16 O 4.270967 4.269875 4.706679 5.072826 5.073606 17 O 4.215759 4.214931 5.293326 6.098469 6.098953 18 H 2.773398 2.143211 3.453787 4.602052 4.920908 19 H 2.143199 2.773376 4.222198 4.920894 4.602040 6 7 8 9 10 6 C 0.000000 7 C 2.441687 0.000000 8 C 3.780640 2.941019 0.000000 9 H 3.922996 4.658631 2.638029 0.000000 10 H 3.393740 5.305118 4.573316 2.493080 0.000000 11 H 2.134098 4.573321 5.305113 4.305532 2.457994 12 H 1.090235 2.638035 4.658629 5.013098 4.305533 13 H 2.703054 1.080010 4.020973 5.614285 5.937692 14 H 4.664383 4.020978 1.080015 2.439042 4.766357 15 S 4.379300 3.540380 3.540580 4.836509 5.857096 16 O 4.708365 4.522618 4.520369 5.136888 5.742940 17 O 5.294447 3.812049 3.810056 5.672749 7.008150 18 H 4.222219 2.700503 1.081195 3.719201 5.562359 19 H 3.453781 1.081192 2.700483 4.926504 6.004802 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 4.766365 2.439052 0.000000 14 H 5.937687 5.614287 5.100889 0.000000 15 S 5.856735 4.835725 4.109759 4.110181 0.000000 16 O 5.744073 5.139603 4.984857 4.981451 1.404825 17 O 7.008845 5.674589 4.342569 4.339648 1.406167 18 H 6.004817 4.926527 3.722750 1.799420 3.483771 19 H 5.562351 3.719204 1.799425 3.722734 3.483882 16 17 18 19 16 O 0.000000 17 O 2.632417 0.000000 18 H 4.696022 3.366355 0.000000 19 H 4.697800 3.368214 2.082163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421150 0.5795309 0.5564030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5372727751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130032202553E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123430 0.000003929 -0.000152432 2 6 0.000123106 -0.000003642 -0.000151838 3 6 0.000063433 0.000005516 -0.000067584 4 6 -0.000003306 -0.000003411 0.000006371 5 6 -0.000003211 0.000003473 0.000006214 6 6 0.000063818 -0.000005441 -0.000067977 7 6 0.000182178 -0.000004976 -0.000221112 8 6 0.000180745 0.000005083 -0.000219618 9 1 0.000005497 0.000000584 -0.000006248 10 1 -0.000006553 0.000000794 0.000004115 11 1 -0.000006546 -0.000000790 0.000004102 12 1 0.000005552 -0.000000580 -0.000006297 13 1 0.000015313 -0.000000348 -0.000019314 14 1 0.000015135 0.000000352 -0.000019123 15 16 -0.000339971 0.000008924 0.000588983 16 8 -0.000524327 -0.000005386 0.000297496 17 8 0.000064883 -0.000004096 0.000068413 18 1 0.000020335 -0.000000033 -0.000022007 19 1 0.000020488 0.000000049 -0.000022144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588983 RMS 0.000138627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010353324 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 12.45547 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907154 0.744386 -0.969172 2 6 0 0.906807 -0.743631 -0.969367 3 6 0 1.947866 -1.416378 -0.173150 4 6 0 2.868261 -0.729434 0.530119 5 6 0 2.868499 0.728875 0.530442 6 6 0 1.948369 1.416436 -0.172572 7 6 0 0.007562 1.471134 -1.653173 8 6 0 0.006722 -1.469783 -1.653350 9 1 0 1.936780 -2.506505 -0.183861 10 1 0 3.636776 -1.229528 1.117993 11 1 0 3.637151 1.228453 1.118576 12 1 0 1.937658 2.506568 -0.182816 13 1 0 -0.000412 2.551052 -1.663171 14 1 0 -0.001761 -2.549700 -1.663620 15 16 0 -2.085054 0.001408 0.825109 16 8 0 -1.881693 -0.002808 2.215189 17 8 0 -3.153387 -0.001350 -0.089237 18 1 0 -0.778867 -1.039922 -2.259196 19 1 0 -0.778064 1.041776 -2.259322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488016 0.000000 3 C 2.526981 1.473212 0.000000 4 C 2.875058 2.469000 1.346702 0.000000 5 C 2.468999 2.875054 2.438180 1.458309 0.000000 6 C 1.473211 2.526979 2.832815 2.438183 1.346703 7 C 1.343609 2.486245 3.780604 4.218158 3.674790 8 C 2.486246 1.343608 2.441696 3.674787 4.218152 9 H 3.499305 2.187599 1.090236 2.129649 3.441804 10 H 3.962755 3.470720 2.134100 1.089177 2.184218 11 H 3.470720 3.962752 3.393726 2.184215 1.089177 12 H 2.187597 3.499301 3.922972 3.441804 2.129647 13 H 2.137605 3.487026 4.664381 4.878668 4.045111 14 H 3.487031 2.137609 2.703139 4.045106 4.878663 15 S 3.567179 3.567417 4.389884 5.015623 5.015348 16 O 4.298385 4.297203 4.729467 5.092103 5.092941 17 O 4.221185 4.220283 5.294538 6.097045 6.097569 18 H 2.773190 2.143116 3.453748 4.601980 4.920773 19 H 2.143102 2.773166 4.222005 4.920757 4.601968 6 7 8 9 10 6 C 0.000000 7 C 2.441700 0.000000 8 C 3.780602 2.940916 0.000000 9 H 3.922975 4.658580 2.638051 0.000000 10 H 3.393731 5.305104 4.573331 2.493087 0.000000 11 H 2.134101 4.573336 5.305098 4.305522 2.457981 12 H 1.090233 2.638057 4.658578 5.013074 4.305523 13 H 2.703144 1.079994 4.020853 5.614264 5.937744 14 H 4.664383 4.020858 1.080000 2.439158 4.766464 15 S 4.389325 3.561041 3.561276 4.845905 5.860061 16 O 4.731282 4.550385 4.547936 5.157972 5.758661 17 O 5.295751 3.821740 3.819560 5.674025 7.005151 18 H 4.222027 2.700211 1.081194 3.719223 5.562307 19 H 3.453742 1.081191 2.700188 4.926278 6.004656 11 12 13 14 15 11 H 0.000000 12 H 2.493086 0.000000 13 H 4.766472 2.439169 0.000000 14 H 5.937739 5.614266 5.100753 0.000000 15 S 5.859641 4.844992 4.127705 4.128200 0.000000 16 O 5.759879 5.160895 5.010299 5.006591 1.404882 17 O 7.005901 5.676015 4.351238 4.348047 1.406191 18 H 6.004673 4.926303 3.722410 1.799454 3.507625 19 H 5.562299 3.719226 1.799459 3.722393 3.507749 16 17 18 19 16 O 0.000000 17 O 2.632031 0.000000 18 H 4.723552 3.380192 0.000000 19 H 4.725505 3.382239 2.081698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356065 0.5775638 0.5536163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2826281338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130624823043E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116242 0.000003770 -0.000142811 2 6 0.000115901 -0.000003476 -0.000142175 3 6 0.000060669 0.000005257 -0.000064613 4 6 -0.000001380 -0.000003248 0.000003225 5 6 -0.000001280 0.000003318 0.000003052 6 6 0.000061080 -0.000005183 -0.000065035 7 6 0.000170815 -0.000004695 -0.000205876 8 6 0.000169286 0.000004784 -0.000204291 9 1 0.000005248 0.000000557 -0.000005955 10 1 -0.000005981 0.000000755 0.000003501 11 1 -0.000005974 -0.000000751 0.000003487 12 1 0.000005307 -0.000000553 -0.000006008 13 1 0.000014353 -0.000000330 -0.000017977 14 1 0.000014164 0.000000332 -0.000017775 15 16 -0.000323321 0.000009435 0.000560621 16 8 -0.000504888 -0.000005688 0.000276044 17 8 0.000071494 -0.000004300 0.000063532 18 1 0.000019051 -0.000000056 -0.000020400 19 1 0.000019215 0.000000070 -0.000020545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560621 RMS 0.000131627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011286241 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 12.69971 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912469 0.744376 -0.975628 2 6 0 0.912100 -0.743613 -0.975797 3 6 0 1.950552 -1.416367 -0.176181 4 6 0 2.868450 -0.729433 0.530357 5 6 0 2.868694 0.728875 0.530673 6 6 0 1.951074 1.416429 -0.175624 7 6 0 0.015163 1.471089 -1.662643 8 6 0 0.014256 -1.469728 -1.662738 9 1 0 1.939648 -2.506491 -0.187134 10 1 0 3.634966 -1.229522 1.120828 11 1 0 3.635349 1.228447 1.121405 12 1 0 1.940558 2.506559 -0.186122 13 1 0 0.007249 2.550991 -1.672877 14 1 0 0.005798 -2.549630 -1.673203 15 16 0 -2.090315 0.001583 0.834391 16 8 0 -1.898778 -0.003018 2.226205 17 8 0 -3.151697 -0.001507 -0.088054 18 1 0 -0.769620 -1.039693 -2.270675 19 1 0 -0.768738 1.041556 -2.270897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487989 0.000000 3 C 2.526963 1.473216 0.000000 4 C 2.875059 2.469009 1.346704 0.000000 5 C 2.469008 2.875054 2.438174 1.458308 0.000000 6 C 1.473215 2.526961 2.832796 2.438178 1.346704 7 C 1.343599 2.486194 3.780568 4.218150 3.674800 8 C 2.486194 1.343598 2.441709 3.674796 4.218143 9 H 3.499279 2.187597 1.090234 2.129648 3.441797 10 H 3.962751 3.470727 2.134103 1.089171 2.184211 11 H 3.470727 3.962747 3.393716 2.184208 1.089172 12 H 2.187596 3.499276 3.922951 3.441797 2.129646 13 H 2.137624 3.486989 4.664381 4.878718 4.045195 14 H 3.486995 2.137628 2.703225 4.045191 4.878713 15 S 3.583939 3.584215 4.400050 5.021570 5.021252 16 O 4.325903 4.324619 4.752509 5.111754 5.112659 17 O 4.226295 4.225311 5.295520 6.095447 6.096014 18 H 2.772990 2.143025 3.453712 4.601912 4.920642 19 H 2.143010 2.772964 4.221819 4.920626 4.601899 6 7 8 9 10 6 C 0.000000 7 C 2.441713 0.000000 8 C 3.780566 2.940817 0.000000 9 H 3.922954 4.658531 2.638071 0.000000 10 H 3.393721 5.305090 4.573345 2.493094 0.000000 11 H 2.134104 4.573351 5.305084 4.305512 2.457969 12 H 1.090231 2.638078 4.658529 5.013050 4.305513 13 H 2.703230 1.079979 4.020738 5.614243 5.937794 14 H 4.664383 4.020743 1.079985 2.439270 4.766567 15 S 4.399403 3.581573 3.581847 4.855363 5.863149 16 O 4.754468 4.578132 4.575457 5.179294 5.774815 17 O 5.296837 3.831040 3.828650 5.675082 7.002015 18 H 4.221843 2.699929 1.081193 3.719244 5.562258 19 H 3.453704 1.081190 2.699904 4.926059 6.004515 11 12 13 14 15 11 H 0.000000 12 H 2.493093 0.000000 13 H 4.766576 2.439282 0.000000 14 H 5.937788 5.614245 5.100620 0.000000 15 S 5.862662 4.854306 4.145557 4.146131 0.000000 16 O 5.776127 5.182451 5.035746 5.031701 1.404939 17 O 7.002825 5.677241 4.359569 4.356076 1.406216 18 H 6.004533 4.926087 3.722083 1.799487 3.531278 19 H 5.562249 3.719247 1.799493 3.722064 3.531419 16 17 18 19 16 O 0.000000 17 O 2.631654 0.000000 18 H 4.750960 3.393516 0.000000 19 H 4.753109 3.395773 2.081250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293056 0.5755764 0.5508490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0311936043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000001 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131185101721E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109095 0.000003596 -0.000133285 2 6 0.000108735 -0.000003292 -0.000132605 3 6 0.000057922 0.000004979 -0.000061637 4 6 0.000000595 -0.000003062 0.000000214 5 6 0.000000702 0.000003141 0.000000024 6 6 0.000058359 -0.000004904 -0.000062090 7 6 0.000159494 -0.000004395 -0.000190861 8 6 0.000157856 0.000004467 -0.000189176 9 1 0.000005003 0.000000530 -0.000005664 10 1 -0.000005397 0.000000713 0.000002911 11 1 -0.000005390 -0.000000707 0.000002895 12 1 0.000005066 -0.000000526 -0.000005721 13 1 0.000013396 -0.000000310 -0.000016659 14 1 0.000013194 0.000000311 -0.000016444 15 16 -0.000307011 0.000009970 0.000532419 16 8 -0.000485349 -0.000006009 0.000254513 17 8 0.000078034 -0.000004513 0.000058973 18 1 0.000017761 -0.000000072 -0.000018827 19 1 0.000017936 0.000000085 -0.000018981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532419 RMS 0.000124705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012382809 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 12.94395 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917749 0.744366 -0.982005 2 6 0 0.917355 -0.743596 -0.982144 3 6 0 1.953270 -1.416355 -0.179242 4 6 0 2.868737 -0.729431 0.530455 5 6 0 2.868989 0.728876 0.530763 6 6 0 1.953815 1.416422 -0.178709 7 6 0 0.022671 1.471046 -1.671936 8 6 0 0.021687 -1.469675 -1.671938 9 1 0 1.942546 -2.506477 -0.190432 10 1 0 3.633310 -1.229515 1.123434 11 1 0 3.633701 1.228440 1.124003 12 1 0 1.943491 2.506549 -0.189458 13 1 0 0.014815 2.550932 -1.682395 14 1 0 0.013250 -2.549561 -1.682584 15 16 0 -2.095567 0.001779 0.843696 16 8 0 -1.916159 -0.003255 2.237181 17 8 0 -3.149720 -0.001682 -0.087038 18 1 0 -0.760523 -1.039473 -2.281899 19 1 0 -0.759551 1.041346 -2.282228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487962 0.000000 3 C 2.526944 1.473220 0.000000 4 C 2.875060 2.469018 1.346705 0.000000 5 C 2.469017 2.875054 2.438168 1.458307 0.000000 6 C 1.473219 2.526942 2.832777 2.438172 1.346706 7 C 1.343589 2.486144 3.780533 4.218141 3.674809 8 C 2.486145 1.343588 2.441721 3.674805 4.218134 9 H 3.499254 2.187595 1.090232 2.129648 3.441791 10 H 3.962746 3.470733 2.134106 1.089165 2.184203 11 H 3.470733 3.962741 3.393705 2.184199 1.089166 12 H 2.187594 3.499250 3.922929 3.441790 2.129645 13 H 2.137642 3.486953 4.664380 4.878766 4.045277 14 H 3.486960 2.137647 2.703308 4.045272 4.878760 15 S 3.600652 3.600969 4.410282 5.027634 5.027267 16 O 4.353520 4.352122 4.775818 5.131810 5.132789 17 O 4.231059 4.229982 5.296254 6.093664 6.094280 18 H 2.772797 2.142938 3.453677 4.601847 4.920517 19 H 2.142922 2.772769 4.221640 4.920499 4.601833 6 7 8 9 10 6 C 0.000000 7 C 2.441726 0.000000 8 C 3.780530 2.940721 0.000000 9 H 3.922933 4.658483 2.638090 0.000000 10 H 3.393710 5.305077 4.573358 2.493102 0.000000 11 H 2.134107 4.573365 5.305069 4.305502 2.457956 12 H 1.090228 2.638097 4.658480 5.013026 4.305502 13 H 2.703313 1.079965 4.020626 5.614221 5.937842 14 H 4.664382 4.020632 1.079972 2.439377 4.766665 15 S 4.409538 3.601956 3.602271 4.864887 5.866377 16 O 4.777940 4.605846 4.602918 5.200868 5.791439 17 O 5.297687 3.839908 3.837282 5.675901 6.998736 18 H 4.221666 2.699658 1.081193 3.719264 5.562210 19 H 3.453669 1.081190 2.699632 4.925849 6.004380 11 12 13 14 15 11 H 0.000000 12 H 2.493100 0.000000 13 H 4.766675 2.439390 0.000000 14 H 5.937836 5.614224 5.100493 0.000000 15 S 5.865815 4.863669 4.163296 4.163956 0.000000 16 O 5.792856 5.204286 5.061187 5.056763 1.404996 17 O 6.999615 5.678249 4.367526 4.363694 1.406241 18 H 6.004399 4.925878 3.721768 1.799520 3.554700 19 H 5.562201 3.719267 1.799526 3.721748 3.554861 16 17 18 19 16 O 0.000000 17 O 2.631286 0.000000 18 H 4.778214 3.406271 0.000000 19 H 4.780585 3.408764 2.080818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232193 0.5735686 0.5481020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7831300960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000373 0.000000 -0.000463 Rot= 1.000000 0.000001 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131713445028E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.21D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102000 0.000003408 -0.000123890 2 6 0.000101617 -0.000003090 -0.000123158 3 6 0.000055224 0.000004681 -0.000058658 4 6 0.000002607 -0.000002880 -0.000002661 5 6 0.000002720 0.000002968 -0.000002868 6 6 0.000055694 -0.000004607 -0.000059148 7 6 0.000148262 -0.000004093 -0.000176118 8 6 0.000146510 0.000004148 -0.000174328 9 1 0.000004761 0.000000497 -0.000005372 10 1 -0.000004803 0.000000670 0.000002349 11 1 -0.000004795 -0.000000663 0.000002331 12 1 0.000004827 -0.000000494 -0.000005433 13 1 0.000012454 -0.000000289 -0.000015372 14 1 0.000012237 0.000000288 -0.000015143 15 16 -0.000291119 0.000010532 0.000504424 16 8 -0.000465771 -0.000006351 0.000232973 17 8 0.000084455 -0.000004736 0.000054800 18 1 0.000016466 -0.000000090 -0.000017282 19 1 0.000016655 0.000000103 -0.000017445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504424 RMS 0.000117887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013668651 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 13.18819 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922989 0.744357 -0.988293 2 6 0 0.922566 -0.743578 -0.988398 3 6 0 1.956026 -1.416342 -0.182336 4 6 0 2.869137 -0.729429 0.530402 5 6 0 2.869398 0.728876 0.530701 6 6 0 1.956595 1.416416 -0.181831 7 6 0 0.030073 1.471006 -1.681034 8 6 0 0.029001 -1.469624 -1.680931 9 1 0 1.945477 -2.506462 -0.193755 10 1 0 3.631829 -1.229509 1.125791 11 1 0 3.632229 1.228434 1.126351 12 1 0 1.946463 2.506539 -0.192824 13 1 0 0.022275 2.550876 -1.691712 14 1 0 0.020578 -2.549495 -1.691744 15 16 0 -2.100809 0.001999 0.853023 16 8 0 -1.933857 -0.003521 2.248111 17 8 0 -3.147433 -0.001879 -0.086203 18 1 0 -0.751599 -1.039260 -2.292840 19 1 0 -0.750526 1.041143 -2.293290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526926 1.473223 0.000000 4 C 2.875060 2.469027 1.346706 0.000000 5 C 2.469026 2.875054 2.438162 1.458305 0.000000 6 C 1.473223 2.526924 2.832758 2.438167 1.346707 7 C 1.343580 2.486096 3.780499 4.218133 3.674819 8 C 2.486096 1.343579 2.441732 3.674814 4.218125 9 H 3.499228 2.187593 1.090230 2.129647 3.441784 10 H 3.962741 3.470739 2.134108 1.089159 2.184195 11 H 3.470739 3.962735 3.393694 2.184191 1.089160 12 H 2.187591 3.499224 3.922907 3.441783 2.129644 13 H 2.137661 3.486919 4.664379 4.878812 4.045356 14 H 3.486926 2.137665 2.703387 4.045350 4.878806 15 S 3.617305 3.617667 4.420585 5.033829 5.033408 16 O 4.381233 4.379706 4.799409 5.152302 5.153364 17 O 4.235442 4.234261 5.296720 6.091687 6.092358 18 H 2.772612 2.142855 3.453643 4.601785 4.920397 19 H 2.142837 2.772582 4.221467 4.920378 4.601769 6 7 8 9 10 6 C 0.000000 7 C 2.441737 0.000000 8 C 3.780496 2.940630 0.000000 9 H 3.922912 4.658436 2.638107 0.000000 10 H 3.393700 5.305063 4.573370 2.493109 0.000000 11 H 2.134110 4.573378 5.305055 4.305491 2.457943 12 H 1.090226 2.638115 4.658433 5.013001 4.305492 13 H 2.703393 1.079951 4.020520 5.614200 5.937888 14 H 4.664381 4.020527 1.079958 2.439479 4.766759 15 S 4.419731 3.622165 3.622525 4.874479 5.869766 16 O 4.801714 4.633511 4.630296 5.222705 5.808572 17 O 5.298284 3.848300 3.845409 5.676464 6.995313 18 H 4.221495 2.699399 1.081195 3.719282 5.562165 19 H 3.453635 1.081191 2.699370 4.925646 6.004249 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 4.766770 2.439493 0.000000 14 H 5.937880 5.614203 5.100371 0.000000 15 S 5.869120 4.873082 4.180901 4.181656 0.000000 16 O 5.810109 5.226418 5.086610 5.081757 1.405052 17 O 6.996268 5.679023 4.375073 4.370859 1.406266 18 H 6.004270 4.925678 3.721467 1.799551 3.577854 19 H 5.562155 3.719286 1.799558 3.721444 3.578041 16 17 18 19 16 O 0.000000 17 O 2.630930 0.000000 18 H 4.805280 3.418395 0.000000 19 H 4.807902 3.421154 2.080404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173559 0.5715401 0.5453765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5386170349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000372 0.000000 -0.000458 Rot= 1.000000 0.000001 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132210381666E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.45D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095010 0.000003204 -0.000114653 2 6 0.000094603 -0.000002873 -0.000113863 3 6 0.000052564 0.000004363 -0.000055702 4 6 0.000004664 -0.000002677 -0.000005386 5 6 0.000004783 0.000002776 -0.000005611 6 6 0.000053071 -0.000004288 -0.000056231 7 6 0.000137160 -0.000003774 -0.000161692 8 6 0.000135283 0.000003813 -0.000159786 9 1 0.000004523 0.000000464 -0.000005083 10 1 -0.000004199 0.000000622 0.000001816 11 1 -0.000004191 -0.000000614 0.000001797 12 1 0.000004595 -0.000000462 -0.000005148 13 1 0.000011523 -0.000000268 -0.000014113 14 1 0.000011290 0.000000264 -0.000013867 15 16 -0.000275744 0.000011122 0.000476739 16 8 -0.000446217 -0.000006715 0.000211437 17 8 0.000090733 -0.000004969 0.000051079 18 1 0.000015174 -0.000000101 -0.000015781 19 1 0.000015375 0.000000112 -0.000015952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476739 RMS 0.000111202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015185144 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 13.43242 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928182 0.744348 -0.994482 2 6 0 0.927726 -0.743560 -0.994548 3 6 0 1.958823 -1.416330 -0.185463 4 6 0 2.869665 -0.729426 0.530185 5 6 0 2.869935 0.728877 0.530472 6 6 0 1.959420 1.416409 -0.184989 7 6 0 0.037352 1.470968 -1.689917 8 6 0 0.036180 -1.469575 -1.689695 9 1 0 1.948444 -2.506447 -0.197102 10 1 0 3.630547 -1.229502 1.127877 11 1 0 3.630957 1.228428 1.128427 12 1 0 1.949476 2.506530 -0.196222 13 1 0 0.029613 2.550823 -1.700807 14 1 0 0.027767 -2.549432 -1.700660 15 16 0 -2.106039 0.002248 0.862370 16 8 0 -1.951892 -0.003823 2.258984 17 8 0 -3.144813 -0.002099 -0.085567 18 1 0 -0.742874 -1.039056 -2.303465 19 1 0 -0.741685 1.040950 -2.304053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526908 1.473227 0.000000 4 C 2.875061 2.469035 1.346707 0.000000 5 C 2.469034 2.875054 2.438155 1.458303 0.000000 6 C 1.473227 2.526905 2.832739 2.438161 1.346708 7 C 1.343572 2.486049 3.780466 4.218126 3.674827 8 C 2.486050 1.343570 2.441742 3.674822 4.218116 9 H 3.499203 2.187591 1.090228 2.129647 3.441777 10 H 3.962735 3.470745 2.134111 1.089153 2.184186 11 H 3.470745 3.962729 3.393683 2.184182 1.089154 12 H 2.187589 3.499198 3.922886 3.441777 2.129643 13 H 2.137678 3.486885 4.664377 4.878857 4.045432 14 H 3.486893 2.137683 2.703464 4.045425 4.878850 15 S 3.633883 3.634296 4.430961 5.040171 5.039689 16 O 4.409039 4.407366 4.823296 5.173263 5.174419 17 O 4.239410 4.238111 5.296898 6.089507 6.090240 18 H 2.772435 2.142775 3.453612 4.601725 4.920282 19 H 2.142756 2.772402 4.221302 4.920262 4.601709 6 7 8 9 10 6 C 0.000000 7 C 2.441748 0.000000 8 C 3.780463 2.940544 0.000000 9 H 3.922890 4.658390 2.638122 0.000000 10 H 3.393689 5.305050 4.573381 2.493116 0.000000 11 H 2.134112 4.573389 5.305040 4.305481 2.457929 12 H 1.090224 2.638130 4.658387 5.012977 4.305481 13 H 2.703470 1.079937 4.020418 5.614179 5.937931 14 H 4.664380 4.020426 1.079945 2.439576 4.766850 15 S 4.429986 3.642175 3.642582 4.884144 5.873340 16 O 4.825808 4.661107 4.657566 5.244817 5.826261 17 O 5.298608 3.856169 3.852977 5.676748 6.991743 18 H 4.221332 2.699151 1.081197 3.719300 5.562121 19 H 3.453602 1.081192 2.699120 4.925450 6.004124 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 4.766862 2.439592 0.000000 14 H 5.937923 5.614183 5.100255 0.000000 15 S 5.872600 4.882546 4.198347 4.199205 0.000000 16 O 5.827933 5.248864 5.111997 5.106658 1.405108 17 O 6.992785 5.679546 4.382167 4.377522 1.406291 18 H 6.004146 4.925485 3.721178 1.799582 3.600700 19 H 5.562110 3.719304 1.799589 3.721153 3.600916 16 17 18 19 16 O 0.000000 17 O 2.630586 0.000000 18 H 4.832118 3.429819 0.000000 19 H 4.835023 3.432879 2.080007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117253 0.5694907 0.5426734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2978607864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000001 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132676562974E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088156 0.000002984 -0.000105603 2 6 0.000087724 -0.000002637 -0.000104756 3 6 0.000049963 0.000004023 -0.000052785 4 6 0.000006755 -0.000002454 -0.000007951 5 6 0.000006884 0.000002563 -0.000008199 6 6 0.000050510 -0.000003947 -0.000053355 7 6 0.000126232 -0.000003444 -0.000147632 8 6 0.000124216 0.000003468 -0.000145594 9 1 0.000004291 0.000000430 -0.000004795 10 1 -0.000003590 0.000000571 0.000001318 11 1 -0.000003580 -0.000000562 0.000001296 12 1 0.000004368 -0.000000427 -0.000004867 13 1 0.000010609 -0.000000245 -0.000012887 14 1 0.000010360 0.000000241 -0.000012626 15 16 -0.000260964 0.000011753 0.000449450 16 8 -0.000426754 -0.000007111 0.000189935 17 8 0.000096832 -0.000005216 0.000047878 18 1 0.000013886 -0.000000107 -0.000014321 19 1 0.000014103 0.000000117 -0.000014506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449450 RMS 0.000104679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016978512 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 13.67666 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933321 0.744340 -1.000559 2 6 0 0.932827 -0.743542 -1.000581 3 6 0 1.961666 -1.416317 -0.188624 4 6 0 2.870337 -0.729423 0.529789 5 6 0 2.870619 0.728878 0.530064 6 6 0 1.962296 1.416403 -0.188187 7 6 0 0.044493 1.470933 -1.698563 8 6 0 0.043207 -1.469528 -1.698204 9 1 0 1.951452 -2.506431 -0.200476 10 1 0 3.629491 -1.229494 1.129668 11 1 0 3.629913 1.228422 1.130206 12 1 0 1.952538 2.506521 -0.199654 13 1 0 0.036814 2.550773 -1.709658 14 1 0 0.034797 -2.549371 -1.709306 15 16 0 -2.111258 0.002529 0.871731 16 8 0 -1.970284 -0.004165 2.269788 17 8 0 -3.141834 -0.002346 -0.085145 18 1 0 -0.734378 -1.038860 -2.313735 19 1 0 -0.733056 1.040765 -2.314482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526890 1.473231 0.000000 4 C 2.875061 2.469044 1.346709 0.000000 5 C 2.469043 2.875054 2.438149 1.458301 0.000000 6 C 1.473230 2.526886 2.832720 2.438155 1.346710 7 C 1.343563 2.486005 3.780434 4.218118 3.674836 8 C 2.486006 1.343561 2.441751 3.674830 4.218107 9 H 3.499177 2.187588 1.090227 2.129647 3.441770 10 H 3.962729 3.470750 2.134113 1.089146 2.184178 11 H 3.470750 3.962722 3.393671 2.184173 1.089147 12 H 2.187586 3.499172 3.922864 3.441770 2.129643 13 H 2.137696 3.486853 4.664375 4.878900 4.045505 14 H 3.486861 2.137702 2.703537 4.045498 4.878892 15 S 3.650372 3.650839 4.441417 5.046679 5.046129 16 O 4.436930 4.435092 4.847494 5.194729 5.195992 17 O 4.242925 4.241492 5.296767 6.087117 6.087920 18 H 2.772265 2.142699 3.453581 4.601669 4.920173 19 H 2.142678 2.772229 4.221143 4.920151 4.601651 6 7 8 9 10 6 C 0.000000 7 C 2.441757 0.000000 8 C 3.780431 2.940462 0.000000 9 H 3.922869 4.658346 2.638135 0.000000 10 H 3.393679 5.305037 4.573391 2.493123 0.000000 11 H 2.134114 4.573400 5.305026 4.305470 2.457916 12 H 1.090221 2.638144 4.658343 5.012952 4.305471 13 H 2.703544 1.079923 4.020322 5.614159 5.937973 14 H 4.664378 4.020331 1.079932 2.439668 4.766936 15 S 4.440305 3.661951 3.662409 4.893887 5.877126 16 O 4.850242 4.688609 4.684698 5.267216 5.844552 17 O 5.298643 3.863463 3.859931 5.676734 6.988026 18 H 4.221176 2.698915 1.081200 3.719316 5.562079 19 H 3.453571 1.081195 2.698880 4.925262 6.004003 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 4.766949 2.439686 0.000000 14 H 5.937964 5.614163 5.100144 0.000000 15 S 5.876280 4.892062 4.215605 4.216575 0.000000 16 O 5.846377 5.271643 5.137328 5.131434 1.405162 17 O 6.989165 5.679802 4.388765 4.383631 1.406316 18 H 6.004027 4.925300 3.720902 1.799613 3.623188 19 H 5.562067 3.719321 1.799620 3.720875 3.623441 16 17 18 19 16 O 0.000000 17 O 2.630256 0.000000 18 H 4.858677 3.440468 0.000000 19 H 4.861907 3.443869 2.079626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063391 0.5674201 0.5399943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0610970035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000369 0.000001 -0.000446 Rot= 1.000000 0.000001 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133112760806E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081459 0.000002750 -0.000096774 2 6 0.000080997 -0.000002381 -0.000095860 3 6 0.000047437 0.000003663 -0.000049906 4 6 0.000008874 -0.000002221 -0.000010356 5 6 0.000009011 0.000002342 -0.000010628 6 6 0.000048025 -0.000003585 -0.000050523 7 6 0.000115525 -0.000003106 -0.000133981 8 6 0.000113358 0.000003112 -0.000131800 9 1 0.000004067 0.000000392 -0.000004516 10 1 -0.000002974 0.000000518 0.000000852 11 1 -0.000002963 -0.000000507 0.000000828 12 1 0.000004151 -0.000000390 -0.000004593 13 1 0.000009716 -0.000000222 -0.000011698 14 1 0.000009447 0.000000216 -0.000011418 15 16 -0.000246863 0.000012426 0.000422638 16 8 -0.000407444 -0.000007538 0.000168497 17 8 0.000102721 -0.000005478 0.000045258 18 1 0.000012609 -0.000000107 -0.000012911 19 1 0.000012844 0.000000118 -0.000013109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422638 RMS 0.000098349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019106781 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 13.92089 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938398 0.744333 -1.006510 2 6 0 0.937860 -0.743524 -1.006480 3 6 0 1.964562 -1.416303 -0.191821 4 6 0 2.871175 -0.729420 0.529200 5 6 0 2.871470 0.728879 0.529460 6 6 0 1.965230 1.416398 -0.191426 7 6 0 0.051475 1.470902 -1.706945 8 6 0 0.050058 -1.469484 -1.706427 9 1 0 1.954507 -2.506415 -0.203876 10 1 0 3.628692 -1.229486 1.131136 11 1 0 3.629128 1.228416 1.131660 12 1 0 1.955654 2.506512 -0.203122 13 1 0 0.043858 2.550726 -1.718241 14 1 0 0.041644 -2.549313 -1.717654 15 16 0 -2.116465 0.002850 0.881102 16 8 0 -1.989056 -0.004555 2.280510 17 8 0 -3.138471 -0.002626 -0.084955 18 1 0 -0.726144 -1.038673 -2.323609 19 1 0 -0.724668 1.040589 -2.324537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526872 1.473234 0.000000 4 C 2.875062 2.469052 1.346710 0.000000 5 C 2.469051 2.875053 2.438142 1.458299 0.000000 6 C 1.473234 2.526868 2.832701 2.438149 1.346711 7 C 1.343556 2.485962 3.780404 4.218111 3.674844 8 C 2.485963 1.343554 2.441759 3.674837 4.218099 9 H 3.499152 2.187585 1.090225 2.129647 3.441763 10 H 3.962723 3.470755 2.134114 1.089140 2.184169 11 H 3.470755 3.962715 3.393659 2.184164 1.089141 12 H 2.187583 3.499146 3.922842 3.441762 2.129642 13 H 2.137713 3.486822 4.664374 4.878941 4.045575 14 H 3.486831 2.137720 2.703607 4.045567 4.878932 15 S 3.666750 3.667280 4.451959 5.053375 5.052748 16 O 4.464898 4.462871 4.872017 5.216738 5.218124 17 O 4.245947 4.244362 5.296305 6.084510 6.085392 18 H 2.772103 2.142627 3.453552 4.601615 4.920068 19 H 2.142604 2.772063 4.220990 4.920045 4.601595 6 7 8 9 10 6 C 0.000000 7 C 2.441766 0.000000 8 C 3.780400 2.940386 0.000000 9 H 3.922847 4.658304 2.638146 0.000000 10 H 3.393668 5.305024 4.573400 2.493130 0.000000 11 H 2.134116 4.573410 5.305011 4.305459 2.457903 12 H 1.090219 2.638156 4.658300 5.012927 4.305460 13 H 2.703615 1.079910 4.020232 5.614139 5.938012 14 H 4.664377 4.020241 1.079920 2.439756 4.767018 15 S 4.450693 3.681457 3.681968 4.903713 5.881156 16 O 4.875034 4.715987 4.711652 5.289912 5.863498 17 O 5.298370 3.870128 3.866207 5.676401 6.984164 18 H 4.221027 2.698690 1.081203 3.719331 5.562038 19 H 3.453541 1.081198 2.698652 4.925081 6.003887 11 12 13 14 15 11 H 0.000000 12 H 2.493128 0.000000 13 H 4.767032 2.439775 0.000000 14 H 5.938002 5.614143 5.100039 0.000000 15 S 5.880189 4.901633 4.232641 4.233733 0.000000 16 O 5.865498 5.294773 5.162577 5.156049 1.405216 17 O 6.985414 5.679774 4.394820 4.389128 1.406340 18 H 6.003913 4.925123 3.720639 1.799642 3.645261 19 H 5.562025 3.719336 1.799651 3.720609 3.645562 16 17 18 19 16 O 0.000000 17 O 2.629940 0.000000 18 H 4.884901 3.450259 0.000000 19 H 4.888503 3.454051 2.079262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012109 0.5653278 0.5373406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8285958560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000366 0.000001 -0.000439 Rot= 1.000000 0.000001 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133519863260E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.65D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074952 0.000002495 -0.000088195 2 6 0.000074463 -0.000002105 -0.000087211 3 6 0.000044994 0.000003282 -0.000047086 4 6 0.000011016 -0.000001971 -0.000012596 5 6 0.000011163 0.000002106 -0.000012893 6 6 0.000045635 -0.000003201 -0.000047754 7 6 0.000105079 -0.000002757 -0.000120777 8 6 0.000102741 0.000002749 -0.000118437 9 1 0.000003851 0.000000352 -0.000004240 10 1 -0.000002355 0.000000461 0.000000421 11 1 -0.000002343 -0.000000449 0.000000395 12 1 0.000003941 -0.000000350 -0.000004322 13 1 0.000008847 -0.000000198 -0.000010549 14 1 0.000008558 0.000000190 -0.000010248 15 16 -0.000233530 0.000013149 0.000396386 16 8 -0.000388342 -0.000008004 0.000147143 17 8 0.000108382 -0.000005758 0.000043280 18 1 0.000011348 -0.000000105 -0.000011552 19 1 0.000011601 0.000000113 -0.000011766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396386 RMS 0.000092241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021636999 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 14.16513 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943404 0.744326 -1.012319 2 6 0 0.942816 -0.743505 -1.012229 3 6 0 1.967517 -1.416289 -0.195053 4 6 0 2.872200 -0.729416 0.528400 5 6 0 2.872511 0.728881 0.528643 6 6 0 1.968229 1.416392 -0.194708 7 6 0 0.058279 1.470873 -1.715031 8 6 0 0.056709 -1.469441 -1.714331 9 1 0 1.957614 -2.506399 -0.207302 10 1 0 3.628185 -1.229478 1.132250 11 1 0 3.628638 1.228411 1.132757 12 1 0 1.958832 2.506503 -0.206627 13 1 0 0.050725 2.550683 -1.726525 14 1 0 0.048282 -2.549257 -1.725666 15 16 0 -2.121659 0.003216 0.890473 16 8 0 -2.008229 -0.005002 2.291131 17 8 0 -3.134696 -0.002943 -0.085015 18 1 0 -0.718210 -1.038492 -2.333036 19 1 0 -0.716558 1.040421 -2.334174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526854 1.473237 0.000000 4 C 2.875063 2.469061 1.346711 0.000000 5 C 2.469060 2.875053 2.438135 1.458296 0.000000 6 C 1.473237 2.526850 2.832682 2.438143 1.346713 7 C 1.343548 2.485922 3.780375 4.218105 3.674851 8 C 2.485923 1.343546 2.441766 3.674843 4.218091 9 H 3.499126 2.187582 1.090223 2.129647 3.441756 10 H 3.962717 3.470759 2.134116 1.089133 2.184160 11 H 3.470760 3.962708 3.393647 2.184154 1.089134 12 H 2.187580 3.499120 3.922820 3.441755 2.129642 13 H 2.137730 3.486792 4.664372 4.878981 4.045642 14 H 3.486802 2.137737 2.703674 4.045633 4.878971 15 S 3.682998 3.683596 4.462592 5.060284 5.059570 16 O 4.492929 4.490684 4.896877 5.239330 5.240856 17 O 4.248435 4.246676 5.295492 6.081681 6.082653 18 H 2.771948 2.142558 3.453525 4.601564 4.919968 19 H 2.142533 2.771904 4.220844 4.919943 4.601542 6 7 8 9 10 6 C 0.000000 7 C 2.441774 0.000000 8 C 3.780370 2.940315 0.000000 9 H 3.922826 4.658263 2.638154 0.000000 10 H 3.393656 5.305011 4.573407 2.493137 0.000000 11 H 2.134118 4.573418 5.304997 4.305448 2.457889 12 H 1.090217 2.638165 4.658259 5.012902 4.305449 13 H 2.703682 1.079897 4.020146 5.614119 5.938049 14 H 4.664376 4.020156 1.079908 2.439838 4.767096 15 S 4.461152 3.700648 3.701217 4.913628 5.885465 16 O 4.900202 4.743205 4.738383 5.312915 5.883154 17 O 5.297772 3.876102 3.871737 5.675726 6.980163 18 H 4.220884 2.698477 1.081208 3.719345 5.561999 19 H 3.453513 1.081202 2.698436 4.924907 6.003776 11 12 13 14 15 11 H 0.000000 12 H 2.493135 0.000000 13 H 4.767112 2.439859 0.000000 14 H 5.938038 5.614124 5.099940 0.000000 15 S 5.884362 4.911261 4.249414 4.250641 0.000000 16 O 5.885355 5.318273 5.187714 5.180457 1.405268 17 O 6.981539 5.679448 4.400280 4.393950 1.406364 18 H 6.003804 4.924953 3.720389 1.799672 3.666856 19 H 5.561985 3.719350 1.799680 3.720356 3.667214 16 17 18 19 16 O 0.000000 17 O 2.629639 0.000000 18 H 4.910720 3.459099 0.000000 19 H 4.914751 3.463339 2.078914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963565 0.5632133 0.5347140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6006688405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene IRC PM6.chk" B after Tr= 0.000364 0.000001 -0.000431 Rot= 1.000000 0.000001 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133898869925E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068673 0.000002229 -0.000079894 2 6 0.000068135 -0.000001807 -0.000078825 3 6 0.000042653 0.000002882 -0.000044337 4 6 0.000013171 -0.000001710 -0.000014668 5 6 0.000013331 0.000001856 -0.000014996 6 6 0.000043341 -0.000002798 -0.000045060 7 6 0.000094927 -0.000002401 -0.000108058 8 6 0.000092411 0.000002378 -0.000105534 9 1 0.000003643 0.000000310 -0.000003969 10 1 -0.000001737 0.000000402 0.000000025 11 1 -0.000001723 -0.000000388 -0.000000001 12 1 0.000003741 -0.000000310 -0.000004060 13 1 0.000008005 -0.000000176 -0.000009444 14 1 0.000007693 0.000000162 -0.000009119 15 16 -0.000221033 0.000013931 0.000370760 16 8 -0.000369506 -0.000008517 0.000125903 17 8 0.000113786 -0.000006056 0.000042001 18 1 0.000010107 -0.000000094 -0.000010249 19 1 0.000010381 0.000000107 -0.000010475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370760 RMS 0.000086385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024644813 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 14.40935 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.40935 2 -0.01735 -14.16513 3 -0.01731 -13.92089 4 -0.01727 -13.67666 5 -0.01722 -13.43242 6 -0.01717 -13.18819 7 -0.01712 -12.94395 8 -0.01706 -12.69971 9 -0.01700 -12.45547 10 -0.01694 -12.21122 11 -0.01688 -11.96698 12 -0.01681 -11.72274 13 -0.01674 -11.47850 14 -0.01666 -11.23425 15 -0.01658 -10.99001 16 -0.01650 -10.74576 17 -0.01641 -10.50152 18 -0.01632 -10.25727 19 -0.01623 -10.01303 20 -0.01614 -9.76878 21 -0.01604 -9.52454 22 -0.01594 -9.28030 23 -0.01583 -9.03605 24 -0.01572 -8.79181 25 -0.01561 -8.54756 26 -0.01549 -8.30332 27 -0.01536 -8.05907 28 -0.01523 -7.81483 29 -0.01510 -7.57059 30 -0.01495 -7.32635 31 -0.01480 -7.08211 32 -0.01464 -6.83786 33 -0.01447 -6.59362 34 -0.01429 -6.34938 35 -0.01410 -6.10513 36 -0.01389 -5.86089 37 -0.01366 -5.61665 38 -0.01342 -5.37241 39 -0.01315 -5.12817 40 -0.01287 -4.88394 41 -0.01256 -4.63972 42 -0.01222 -4.39550 43 -0.01184 -4.15130 44 -0.01144 -3.90710 45 -0.01099 -3.66291 46 -0.01050 -3.41873 47 -0.00996 -3.17455 48 -0.00936 -2.93037 49 -0.00870 -2.68619 50 -0.00798 -2.44200 51 -0.00720 -2.19781 52 -0.00635 -1.95361 53 -0.00545 -1.70941 54 -0.00450 -1.46520 55 -0.00353 -1.22099 56 -0.00256 -0.97678 57 -0.00164 -0.73257 58 -0.00084 -0.48837 59 -0.00024 -0.24421 60 0.00000 0.00000 61 -0.00029 0.24419 62 -0.00134 0.48835 63 -0.00334 0.73255 64 -0.00639 0.97677 65 -0.01042 1.22099 66 -0.01525 1.46520 67 -0.02064 1.70941 68 -0.02641 1.95362 69 -0.03238 2.19784 70 -0.03839 2.44205 71 -0.04434 2.68626 72 -0.05010 2.93047 73 -0.05559 3.17468 74 -0.06070 3.41888 75 -0.06537 3.66306 76 -0.06954 3.90721 77 -0.07316 4.15128 78 -0.07623 4.39525 79 -0.07878 4.63906 80 -0.08088 4.88277 81 -0.08263 5.12655 82 -0.08411 5.37046 83 -0.08537 5.61445 84 -0.08645 5.85843 85 -0.08738 6.10235 86 -0.08820 6.34624 87 -0.08893 6.59015 88 -0.08961 6.83414 89 -0.09024 7.07821 90 -0.09085 7.32236 91 -0.09144 7.56655 92 -0.09200 7.81077 93 -0.09255 8.05500 94 -0.09309 8.29923 95 -0.09361 8.54347 96 -0.09411 8.78771 97 -0.09461 9.03195 98 -0.09508 9.27620 99 -0.09555 9.52044 100 -0.09600 9.76468 101 -0.09644 10.00893 102 -0.09686 10.25317 103 -0.09727 10.49741 104 -0.09767 10.74166 105 -0.09806 10.98590 106 -0.09844 11.23014 107 -0.09880 11.47439 108 -0.09915 11.71863 109 -0.09949 11.96287 110 -0.09982 12.20712 111 -0.10013 12.45136 112 -0.10044 12.69561 113 -0.10074 12.93985 114 -0.10102 13.18409 115 -0.10130 13.42834 116 -0.10156 13.67258 117 -0.10181 13.91683 118 -0.10206 14.16107 119 -0.10229 14.40531 120 -0.10252 14.64956 121 -0.10273 14.89380 122 -0.10294 15.13805 123 -0.10314 15.38229 124 -0.10333 15.62653 125 -0.10351 15.87078 126 -0.10368 16.11502 127 -0.10384 16.35926 128 -0.10400 16.60351 129 -0.10415 16.84775 130 -0.10429 17.09199 131 -0.10442 17.33624 132 -0.10455 17.58048 133 -0.10466 17.82472 134 -0.10477 18.06897 135 -0.10488 18.31321 136 -0.10497 18.55746 137 -0.10506 18.80170 138 -0.10515 19.04595 139 -0.10522 19.29019 140 -0.10529 19.53444 141 -0.10536 19.77868 142 -0.10541 20.02293 143 -0.10546 20.26717 144 -0.10551 20.51142 145 -0.10555 20.75567 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943404 0.744326 -1.012319 2 6 0 0.942816 -0.743505 -1.012229 3 6 0 1.967517 -1.416289 -0.195053 4 6 0 2.872200 -0.729416 0.528400 5 6 0 2.872511 0.728881 0.528643 6 6 0 1.968229 1.416392 -0.194708 7 6 0 0.058279 1.470873 -1.715031 8 6 0 0.056709 -1.469441 -1.714331 9 1 0 1.957614 -2.506399 -0.207302 10 1 0 3.628185 -1.229478 1.132250 11 1 0 3.628638 1.228411 1.132757 12 1 0 1.958832 2.506503 -0.206627 13 1 0 0.050725 2.550683 -1.726525 14 1 0 0.048282 -2.549257 -1.725666 15 16 0 -2.121659 0.003216 0.890473 16 8 0 -2.008229 -0.005002 2.291131 17 8 0 -3.134696 -0.002943 -0.085015 18 1 0 -0.718210 -1.038492 -2.333036 19 1 0 -0.716558 1.040421 -2.334174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526854 1.473237 0.000000 4 C 2.875063 2.469061 1.346711 0.000000 5 C 2.469060 2.875053 2.438135 1.458296 0.000000 6 C 1.473237 2.526850 2.832682 2.438143 1.346713 7 C 1.343548 2.485922 3.780375 4.218105 3.674851 8 C 2.485923 1.343546 2.441766 3.674843 4.218091 9 H 3.499126 2.187582 1.090223 2.129647 3.441756 10 H 3.962717 3.470759 2.134116 1.089133 2.184160 11 H 3.470760 3.962708 3.393647 2.184154 1.089134 12 H 2.187580 3.499120 3.922820 3.441755 2.129642 13 H 2.137730 3.486792 4.664372 4.878981 4.045642 14 H 3.486802 2.137737 2.703674 4.045633 4.878971 15 S 3.682998 3.683596 4.462592 5.060284 5.059570 16 O 4.492929 4.490684 4.896877 5.239330 5.240856 17 O 4.248435 4.246676 5.295492 6.081681 6.082653 18 H 2.771948 2.142558 3.453525 4.601564 4.919968 19 H 2.142533 2.771904 4.220844 4.919943 4.601542 6 7 8 9 10 6 C 0.000000 7 C 2.441774 0.000000 8 C 3.780370 2.940315 0.000000 9 H 3.922826 4.658263 2.638154 0.000000 10 H 3.393656 5.305011 4.573407 2.493137 0.000000 11 H 2.134118 4.573418 5.304997 4.305448 2.457889 12 H 1.090217 2.638165 4.658259 5.012902 4.305449 13 H 2.703682 1.079897 4.020146 5.614119 5.938049 14 H 4.664376 4.020156 1.079908 2.439838 4.767096 15 S 4.461152 3.700648 3.701217 4.913628 5.885465 16 O 4.900202 4.743205 4.738383 5.312915 5.883154 17 O 5.297772 3.876102 3.871737 5.675726 6.980163 18 H 4.220884 2.698477 1.081208 3.719345 5.561999 19 H 3.453513 1.081202 2.698436 4.924907 6.003776 11 12 13 14 15 11 H 0.000000 12 H 2.493135 0.000000 13 H 4.767112 2.439859 0.000000 14 H 5.938038 5.614124 5.099940 0.000000 15 S 5.884362 4.911261 4.249414 4.250641 0.000000 16 O 5.885355 5.318273 5.187714 5.180457 1.405268 17 O 6.981539 5.679448 4.400280 4.393950 1.406364 18 H 6.003804 4.924953 3.720389 1.799672 3.666856 19 H 5.561985 3.719350 1.799680 3.720356 3.667214 16 17 18 19 16 O 0.000000 17 O 2.629639 0.000000 18 H 4.910720 3.459099 0.000000 19 H 4.914751 3.463339 2.078914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963565 0.5632133 0.5347140 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63251 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32380 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946257 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946462 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174233 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133107 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132961 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174422 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369160 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.368986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847558 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851631 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851653 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847575 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.841589 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841556 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856724 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567731 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576386 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835996 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.836013 Mulliken charges: 1 1 C 0.053743 2 C 0.053538 3 C -0.174233 4 C -0.133107 5 C -0.132961 6 C -0.174422 7 C -0.369160 8 C -0.368986 9 H 0.152442 10 H 0.148369 11 H 0.148347 12 H 0.152425 13 H 0.158411 14 H 0.158444 15 S 1.143276 16 O -0.567731 17 O -0.576386 18 H 0.164004 19 H 0.163987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053743 2 C 0.053538 3 C -0.021791 4 C 0.015262 5 C 0.015386 6 C -0.021997 7 C -0.046762 8 C -0.046537 15 S 1.143276 16 O -0.567731 17 O -0.576386 APT charges: 1 1 C 0.053743 2 C 0.053538 3 C -0.174233 4 C -0.133107 5 C -0.132961 6 C -0.174422 7 C -0.369160 8 C -0.368986 9 H 0.152442 10 H 0.148369 11 H 0.148347 12 H 0.152425 13 H 0.158411 14 H 0.158444 15 S 1.143276 16 O -0.567731 17 O -0.576386 18 H 0.164004 19 H 0.163987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053743 2 C 0.053538 3 C -0.021791 4 C 0.015262 5 C 0.015386 6 C -0.021997 7 C -0.046762 8 C -0.046537 15 S 1.143276 16 O -0.567731 17 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4966 Y= 0.0311 Z= -0.6501 Tot= 2.5800 N-N= 3.206006688405D+02 E-N=-5.697941142014D+02 KE=-3.403483888124D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.155 0.037 70.632 51.864 -0.071 77.923 This type of calculation cannot be archived. THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 9 minutes 6.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 22:33:40 2018.