Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10632. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.ch k 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 -0.21698 1.28284 1.58562 C -0.27019 -0.09739 1.45671 C 0.77593 -0.80057 0.68221 C 1.41972 0.0038 -0.38998 C 0.90396 1.39156 -0.53601 C 0.39468 2.05576 0.57736 H 0.64646 -2.65275 1.73534 H -0.74711 1.78382 2.39617 H -0.82098 -0.69906 2.18037 C 1.11634 -2.06837 0.95804 C 2.40531 -0.4464 -1.17834 H 1.1962 1.94103 -1.43296 H 0.33104 3.13808 0.60052 H 2.82491 -1.44006 -1.0987 O -1.88354 -1.51095 -0.63219 O -0.79465 0.81535 -1.2149 S -1.61988 -0.1228 -0.43756 H 1.87925 -2.61357 0.423 H 2.86125 0.14455 -1.95977 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 -0.216979 1.282836 1.585618 2 6 0 -0.270186 -0.097386 1.456705 3 6 0 0.775929 -0.800567 0.682214 4 6 0 1.419724 0.003803 -0.389983 5 6 0 0.903956 1.391564 -0.536006 6 6 0 0.394682 2.055759 0.577355 7 1 0 0.646456 -2.652748 1.735341 8 1 0 -0.747105 1.783824 2.396172 9 1 0 -0.820975 -0.699060 2.180365 10 6 0 1.116339 -2.068373 0.958043 11 6 0 2.405308 -0.446398 -1.178335 12 1 0 1.196196 1.941027 -1.432960 13 1 0 0.331038 3.138081 0.600522 14 1 0 2.824906 -1.440063 -1.098703 15 8 0 -1.883535 -1.510948 -0.632190 16 8 0 -0.794654 0.815353 -1.214904 17 16 0 -1.619883 -0.122795 -0.437555 18 1 0 1.879248 -2.613570 0.423001 19 1 0 2.861251 0.144549 -1.959772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.478422 1.479411 0.000000 4 C 2.866657 2.505253 1.486973 0.000000 5 C 2.402000 2.750723 2.511153 1.487689 0.000000 6 C 1.410012 2.418954 2.883564 2.489373 1.392870 7 H 4.031967 2.729056 2.134576 3.488869 4.645620 8 H 1.090422 2.156154 3.454904 3.953009 3.387852 9 H 2.155562 1.090442 2.192000 3.481585 3.837286 10 C 3.660900 2.460875 1.341377 2.490608 3.774712 11 C 4.184026 3.771407 2.498390 1.339983 2.458607 12 H 3.397365 3.828259 3.488112 2.211471 1.091714 13 H 2.170869 3.400407 3.964536 3.462663 2.161077 14 H 4.885982 4.232315 2.789073 2.135783 3.467678 15 O 3.937170 2.994083 3.050418 3.642067 4.025411 16 O 2.897442 2.871525 2.945672 2.498515 1.917863 17 S 2.834990 2.326059 2.730050 3.042614 2.944951 18 H 4.574694 3.466957 2.138103 2.778983 4.232256 19 H 4.831251 4.640770 3.495984 2.135895 2.722712 6 7 8 9 10 6 C 0.000000 7 H 4.855343 0.000000 8 H 2.164653 4.697008 0.000000 9 H 3.411230 2.483606 2.493340 0.000000 10 C 4.204067 1.080035 4.514428 2.668759 0.000000 11 C 3.658668 4.055989 5.262005 4.664076 2.975963 12 H 2.167246 5.607416 4.296904 4.908682 4.668893 13 H 1.084439 5.909400 2.494146 4.306587 5.277469 14 H 4.575580 3.774660 5.947004 4.959216 2.746667 15 O 4.401667 3.648255 4.617139 3.114267 3.440757 16 O 2.483006 4.775821 3.738993 3.717794 4.085275 17 S 3.136018 4.032175 3.525187 2.797113 3.635915 18 H 4.902081 1.800985 5.488917 3.747650 1.079602 19 H 4.021654 5.136540 5.889117 5.604569 4.056524 11 12 13 14 15 11 C 0.000000 12 H 2.688231 0.000000 13 H 4.507263 2.513262 0.000000 14 H 1.081561 3.767784 5.483260 0.000000 15 O 4.452608 4.694902 5.295034 4.732027 0.000000 16 O 3.439929 2.297428 3.155633 4.266336 2.633798 17 S 4.105562 3.630495 3.939163 4.682783 1.426311 18 H 2.745478 4.965431 5.959023 2.141721 4.060510 19 H 1.080623 2.505449 4.681700 1.803817 5.197705 16 17 18 19 16 O 0.000000 17 S 1.471528 0.000000 18 H 4.646504 4.380461 0.000000 19 H 3.790837 4.740167 3.774806 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): 1.2954614 1.1016673 0.9364652 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 349.5553480466 Hartrees. Integral buffers will 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) = 0.953540196400E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0003 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005671 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021848 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877260 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339772 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 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 H 0.838985 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863393 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832237 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358010 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319874 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856825 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 O 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833276 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838873 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.612416 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610827 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830050 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.843403 Mulliken charges: 1 1 C -0.005671 2 C -0.345796 3 C 0.069563 4 C -0.021848 5 C 0.122740 6 C -0.339772 7 H 0.161015 8 H 0.136607 9 H 0.167763 10 C -0.358010 11 C -0.319874 12 H 0.143175 13 H 0.166724 14 H 0.161127 15 O -0.612416 16 O -0.610827 17 S 1.169950 18 H 0.158951 19 H 0.156597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130936 2 C -0.178033 3 C 0.069563 4 C -0.021848 5 C 0.265915 6 C -0.173048 10 C -0.038043 11 C -0.002150 15 O -0.612416 16 O -0.610827 17 S 1.169950 APT charges: 1 1 C -0.005671 2 C -0.345796 3 C 0.069563 4 C -0.021848 5 C 0.122740 6 C -0.339772 7 H 0.161015 8 H 0.136607 9 H 0.167763 10 C -0.358010 11 C -0.319874 12 H 0.143175 13 H 0.166724 14 H 0.161127 15 O -0.612416 16 O -0.610827 17 S 1.169950 18 H 0.158951 19 H 0.156597 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130936 2 C -0.178033 3 C 0.069563 4 C -0.021848 5 C 0.265915 6 C -0.173048 10 C -0.038043 11 C -0.002150 15 O -0.612416 16 O -0.610827 17 S 1.169950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= 1.0776 Z= 1.4843 Tot= 1.9349 N-N= 3.495553480466D+02 E-N=-6.274445250444D+02 KE=-3.453929074810D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.752 17.919 123.299 -17.781 -5.508 75.219 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000262 0.000001695 -0.000000728 2 6 0.000000405 -0.000004013 -0.000001347 3 6 0.000000521 0.000000004 0.000000373 4 6 -0.000000353 0.000001383 0.000000012 5 6 -0.000000731 0.000001572 -0.000001113 6 6 0.000001566 -0.000000714 0.000001927 7 1 0.000000026 0.000000041 -0.000000014 8 1 -0.000000428 0.000000099 -0.000000059 9 1 -0.000000040 -0.000000020 0.000000166 10 6 0.000000239 -0.000000832 0.000000077 11 6 -0.000000353 0.000000172 0.000000126 12 1 0.000000060 -0.000000192 0.000000191 13 1 -0.000000452 0.000000047 -0.000000189 14 1 0.000000170 -0.000000242 0.000000032 15 8 0.000002093 -0.000000183 0.000001932 16 8 0.000003006 -0.000002430 -0.000001846 17 16 -0.000005340 0.000003618 0.000000412 18 1 -0.000000059 -0.000000029 -0.000000049 19 1 -0.000000070 0.000000024 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005340 RMS 0.000001356 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 0.3052 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 -0.167987 1.284062 1.599705 2 6 0 -0.235117 -0.102501 1.458120 3 6 0 0.823295 -0.803907 0.698662 4 6 0 1.466538 -0.000527 -0.374479 5 6 0 0.927979 1.379270 -0.532303 6 6 0 0.438801 2.052308 0.597519 7 1 0 0.693615 -2.655518 1.751852 8 1 0 -0.687653 1.778149 2.421351 9 1 0 -0.778744 -0.700594 2.190086 10 6 0 1.164872 -2.070942 0.975635 11 6 0 2.454142 -0.447736 -1.161248 12 1 0 1.227921 1.934434 -1.423942 13 1 0 0.393762 3.135272 0.621038 14 1 0 2.878787 -1.439221 -1.077307 15 8 0 -1.833297 -1.512881 -0.615899 16 8 0 -0.727530 0.819891 -1.190939 17 16 0 -1.568307 -0.124244 -0.414227 18 1 0 1.929823 -2.615315 0.443010 19 1 0 2.907432 0.142422 -1.944844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395389 0.000000 3 C 2.480753 1.479521 0.000000 4 C 2.866923 2.502888 1.486881 0.000000 5 C 2.399097 2.740478 2.508485 1.489561 0.000000 6 C 1.400990 2.416196 2.883753 2.493021 1.403131 7 H 4.035566 2.732529 2.134124 3.488219 4.642392 8 H 1.090539 2.160890 3.452193 3.952327 3.390198 9 H 2.158803 1.090421 2.191243 3.479710 3.827550 10 C 3.663608 2.463234 1.341180 2.490066 3.772791 11 C 4.183008 3.769933 2.499157 1.339539 2.462254 12 H 3.393227 3.820454 3.488221 2.214133 1.092333 13 H 2.168025 3.402848 3.963289 3.460512 2.167748 14 H 4.885233 4.232211 2.789755 2.135007 3.470817 15 O 3.937645 2.974038 3.047655 3.637913 3.999521 16 O 2.883789 2.847945 2.934685 2.480650 1.867462 17 S 2.828453 2.298597 2.724009 3.037626 2.916495 18 H 4.576450 3.468667 2.137980 2.778496 4.232214 19 H 4.829635 4.638509 3.496754 2.136037 2.728240 6 7 8 9 10 6 C 0.000000 7 H 4.853971 0.000000 8 H 2.161116 4.691857 0.000000 9 H 3.405459 2.486286 2.491173 0.000000 10 C 4.203730 1.079965 4.509705 2.670279 0.000000 11 C 3.661296 4.057081 5.259321 4.663360 2.977127 12 H 2.173226 5.607032 4.298852 4.902170 4.669581 13 H 1.084155 5.907783 2.500474 4.307035 5.274942 14 H 4.577046 3.776042 5.942354 4.959734 2.747935 15 O 4.398339 3.646526 4.622582 3.105711 3.439976 16 O 2.465312 4.770549 3.737444 3.707536 4.078253 17 S 3.128817 4.026852 3.526351 2.781732 3.632027 18 H 4.902421 1.800804 5.483388 3.748969 1.079436 19 H 4.025595 5.137608 5.887605 5.603232 4.057671 11 12 13 14 15 11 C 0.000000 12 H 2.692093 0.000000 13 H 4.501073 2.513917 0.000000 14 H 1.081856 3.771879 5.475922 0.000000 15 O 4.451301 4.680595 5.300484 4.735194 0.000000 16 O 3.425025 2.262804 3.146672 4.256997 2.644848 17 S 4.103996 3.616155 3.942834 4.684601 1.428007 18 H 2.747172 4.967736 5.954867 2.143617 4.061739 19 H 1.080639 2.510658 4.675408 1.804172 5.194289 16 17 18 19 16 O 0.000000 17 S 1.483772 0.000000 18 H 4.640254 4.379178 0.000000 19 H 3.773630 4.737736 3.776596 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): 1.2978242 1.1073870 0.9394863 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 349.8882923071 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.090632 -0.004553 0.031537 Rot= 1.000000 -0.000007 -0.000038 0.000015 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) = 0.907927216338E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.87D-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 0.000257424 0.001362294 -0.000538675 2 6 -0.002867336 -0.001043697 -0.003506119 3 6 -0.000020069 -0.000190823 0.000054430 4 6 -0.000019901 -0.000347837 -0.000212389 5 6 -0.005357779 -0.002571502 -0.003263612 6 6 -0.001043498 -0.000016326 0.001268504 7 1 -0.000011204 -0.000006355 -0.000000044 8 1 0.000278777 -0.000108077 0.000123218 9 1 -0.000059410 0.000025583 -0.000092396 10 6 0.000116749 -0.000011149 0.000181720 11 6 0.000150294 0.000216202 0.000117221 12 1 -0.000170692 -0.000032361 -0.000099974 13 1 0.000316708 -0.000081063 0.000071746 14 1 0.000086211 0.000064561 0.000067528 15 8 0.000643306 0.000026931 -0.000077760 16 8 0.006067359 0.002658602 0.001571202 17 16 0.001623035 0.000046026 0.004307263 18 1 0.000038386 0.000007037 0.000047828 19 1 -0.000028359 0.000001953 -0.000019690 ------------------------------------------------------------------- Cartesian Forces: Max 0.006067359 RMS 0.001573186 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 = 0.000006224 at pt 44 Maximum DWI gradient std dev = 0.035620993 at pt 38 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # 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 -0.166914 1.288643 1.597337 2 6 0 -0.247582 -0.105729 1.442842 3 6 0 0.823437 -0.804616 0.698928 4 6 0 1.466317 -0.002182 -0.375100 5 6 0 0.904197 1.368798 -0.545534 6 6 0 0.434719 2.051635 0.601969 7 1 0 0.692951 -2.655928 1.751579 8 1 0 -0.675142 1.774420 2.430823 9 1 0 -0.782150 -0.699496 2.184981 10 6 0 1.165469 -2.071173 0.976348 11 6 0 2.454991 -0.446943 -1.160934 12 1 0 1.216566 1.931586 -1.429201 13 1 0 0.410086 3.134843 0.625142 14 1 0 2.883527 -1.436755 -1.073694 15 8 0 -1.831258 -1.513058 -0.616179 16 8 0 -0.708014 0.828097 -1.185478 17 16 0 -1.565459 -0.123797 -0.407387 18 1 0 1.931723 -2.615074 0.445437 19 1 0 2.906056 0.142471 -1.946390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405222 0.000000 3 C 2.483881 1.479504 0.000000 4 C 2.867783 2.500617 1.486853 0.000000 5 C 2.396998 2.730286 2.505781 1.491514 0.000000 6 C 1.390999 2.413881 2.884211 2.497404 1.415429 7 H 4.040147 2.735586 2.133648 3.487582 4.638941 8 H 1.090401 2.166536 3.449149 3.951629 3.393750 9 H 2.162530 1.090455 2.190276 3.477911 3.818025 10 C 3.667320 2.465218 1.340938 2.489507 3.770649 11 C 4.182667 3.768286 2.499798 1.338964 2.465887 12 H 3.389296 3.813530 3.488594 2.216521 1.093239 13 H 2.164844 3.406240 3.961772 3.457895 2.175670 14 H 4.885426 4.231835 2.790298 2.134131 3.473878 15 O 3.939444 2.954348 3.046113 3.635226 3.974016 16 O 2.872098 2.827030 2.926103 2.464507 1.816896 17 S 2.823089 2.271668 2.719241 3.034386 2.888966 18 H 4.579318 3.470014 2.137829 2.777965 4.231911 19 H 4.828546 4.636155 3.497426 2.136054 2.733810 6 7 8 9 10 6 C 0.000000 7 H 4.852776 0.000000 8 H 2.157162 4.686260 0.000000 9 H 3.399326 2.488249 2.488403 0.000000 10 C 4.203773 1.079905 4.504657 2.671238 0.000000 11 C 3.665000 4.057972 5.256701 4.662404 2.978081 12 H 2.179759 5.606855 4.301517 4.896914 4.670263 13 H 1.083736 5.906090 2.507779 4.307747 5.272244 14 H 4.579670 3.777192 5.937795 4.959808 2.748978 15 O 4.396086 3.644731 4.629076 3.099840 3.439188 16 O 2.449051 4.767330 3.738214 3.701220 4.072984 17 S 3.122822 4.021596 3.528644 2.768641 3.628355 18 H 4.903437 1.800620 5.477697 3.749741 1.079277 19 H 4.030701 5.138468 5.886275 5.601785 4.058604 11 12 13 14 15 11 C 0.000000 12 H 2.695008 0.000000 13 H 4.494541 2.513675 0.000000 14 H 1.082119 3.775032 5.468406 0.000000 15 O 4.450314 4.670740 5.307305 4.737546 0.000000 16 O 3.410416 2.231837 3.138402 4.247496 2.658343 17 S 4.103203 3.606712 3.948118 4.686288 1.429786 18 H 2.748641 4.969692 5.950565 2.145257 4.062203 19 H 1.080653 2.514517 4.668719 1.804456 5.191569 16 17 18 19 16 O 0.000000 17 S 1.498913 0.000000 18 H 4.635032 4.377676 0.000000 19 H 3.756405 4.736442 3.778124 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): 1.2995578 1.1124657 0.9420143 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 350.1663258973 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000199 -0.000030 0.000090 Rot= 1.000000 -0.000020 -0.000043 0.000032 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) = 0.754941997781E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 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=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 0.000408373 0.002483320 -0.000961162 2 6 -0.006396833 -0.001870207 -0.007836947 3 6 0.000119341 -0.000389520 0.000136375 4 6 -0.000029719 -0.000798311 -0.000347179 5 6 -0.012115297 -0.005476314 -0.006908114 6 6 -0.002050096 -0.000092595 0.002279258 7 1 -0.000031327 -0.000022506 -0.000008858 8 1 0.000598738 -0.000213301 0.000353161 9 1 -0.000147004 0.000057310 -0.000227036 10 6 0.000276884 -0.000077814 0.000378358 11 6 0.000398546 0.000410224 0.000201609 12 1 -0.000438287 -0.000117831 -0.000187981 13 1 0.000725500 -0.000101667 0.000169654 14 1 0.000197142 0.000120219 0.000147379 15 8 0.001399315 -0.000118346 -0.000192042 16 8 0.013458512 0.005882269 0.003340829 17 16 0.003603221 0.000316041 0.009622208 18 1 0.000087886 0.000009544 0.000098304 19 1 -0.000064895 -0.000000514 -0.000057816 ------------------------------------------------------------------- Cartesian Forces: Max 0.013458512 RMS 0.003465657 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 = 0.000004245 at pt 70 Maximum DWI gradient std dev = 0.011262452 at pt 14 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61011 # 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 -0.166023 1.293316 1.595319 2 6 0 -0.259992 -0.109134 1.427571 3 6 0 0.823786 -0.805296 0.699239 4 6 0 1.466312 -0.003734 -0.375621 5 6 0 0.880584 1.358241 -0.558774 6 6 0 0.430739 2.051204 0.606417 7 1 0 0.692227 -2.656411 1.751252 8 1 0 -0.662065 1.770324 2.440717 9 1 0 -0.785444 -0.698435 2.179949 10 6 0 1.166035 -2.071395 0.977057 11 6 0 2.455821 -0.446199 -1.160602 12 1 0 1.206789 1.929000 -1.433629 13 1 0 0.427107 3.134261 0.629211 14 1 0 2.888071 -1.434372 -1.070363 15 8 0 -1.829253 -1.513404 -0.616476 16 8 0 -0.688435 0.836746 -1.180884 17 16 0 -1.562901 -0.123533 -0.400320 18 1 0 1.933565 -2.614857 0.447729 19 1 0 2.904661 0.142491 -1.947883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415569 0.000000 3 C 2.487339 1.479758 0.000000 4 C 2.869053 2.498547 1.486831 0.000000 5 C 2.395771 2.720234 2.503341 1.493854 0.000000 6 C 1.381465 2.412149 2.884909 2.501916 1.428366 7 H 4.044905 2.738633 2.133229 3.487046 4.635637 8 H 1.090088 2.172669 3.445913 3.950827 3.398018 9 H 2.166229 1.090618 2.189416 3.476198 3.808697 10 C 3.671227 2.467182 1.340643 2.489001 3.768642 11 C 4.182712 3.766683 2.500300 1.338319 2.469731 12 H 3.385739 3.806823 3.488867 2.218602 1.094324 13 H 2.162001 3.410146 3.960098 3.454946 2.184307 14 H 4.886066 4.231576 2.790789 2.133258 3.477127 15 O 3.941579 2.934737 3.044854 3.632886 3.948783 16 O 2.861586 2.807542 2.918557 2.449039 1.766578 17 S 2.818032 2.244764 2.714793 3.031681 2.862058 18 H 4.582472 3.471373 2.137610 2.777443 4.231705 19 H 4.827814 4.633793 3.497942 2.135940 2.739445 6 7 8 9 10 6 C 0.000000 7 H 4.851872 0.000000 8 H 2.153549 4.680326 0.000000 9 H 3.393467 2.490174 2.485557 0.000000 10 C 4.204029 1.079868 4.499228 2.672122 0.000000 11 C 3.668834 4.058841 5.253922 4.661406 2.978993 12 H 2.186086 5.606624 4.304457 4.891866 4.670785 13 H 1.083303 5.904333 2.515587 4.308669 5.269333 14 H 4.582501 3.778442 5.933062 4.959924 2.750116 15 O 4.394253 3.642865 4.635906 3.094140 3.438380 16 O 2.433496 4.765060 3.740088 3.696132 4.068545 17 S 3.117306 4.016259 3.531245 2.755493 3.624697 18 H 4.904671 1.800505 5.471664 3.750502 1.079186 19 H 4.035831 5.139291 5.884827 5.600271 4.059482 11 12 13 14 15 11 C 0.000000 12 H 2.697443 0.000000 13 H 4.487629 2.513139 0.000000 14 H 1.082344 3.777690 5.460523 0.000000 15 O 4.449366 4.662128 5.314479 4.739768 0.000000 16 O 3.395984 2.201993 3.130408 4.238111 2.672681 17 S 4.102715 3.598861 3.953896 4.688113 1.431575 18 H 2.750011 4.971353 5.945983 2.146912 4.062577 19 H 1.080659 2.517706 4.661586 1.804664 5.188889 16 17 18 19 16 O 0.000000 17 S 1.515290 0.000000 18 H 4.630424 4.376203 0.000000 19 H 3.739067 4.735486 3.779544 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): 1.3010569 1.1172371 0.9443286 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 350.4238927458 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000226 -0.000034 0.000099 Rot= 1.000000 -0.000025 -0.000044 0.000038 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) = 0.484252930971E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-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=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-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 0.000443731 0.003512205 -0.001213993 2 6 -0.009975560 -0.002685400 -0.012250451 3 6 0.000356637 -0.000574107 0.000215737 4 6 0.000052747 -0.001201180 -0.000428714 5 6 -0.018844089 -0.008380905 -0.010460015 6 6 -0.002945291 -0.000104861 0.003177859 7 1 -0.000055020 -0.000041458 -0.000020525 8 1 0.000946754 -0.000337456 0.000617920 9 1 -0.000238588 0.000079809 -0.000360055 10 6 0.000428955 -0.000142418 0.000595582 11 6 0.000661224 0.000591022 0.000299327 12 1 -0.000614417 -0.000180686 -0.000244692 13 1 0.001178511 -0.000127162 0.000264866 14 1 0.000303860 0.000178578 0.000218245 15 8 0.002178492 -0.000392486 -0.000340916 16 8 0.020854323 0.009385056 0.004425243 17 16 0.005233280 0.000410640 0.015448319 18 1 0.000137446 0.000014129 0.000150582 19 1 -0.000102995 -0.000003319 -0.000094317 ------------------------------------------------------------------- Cartesian Forces: Max 0.020854323 RMS 0.005372873 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 = 0.000004326 at pt 26 Maximum DWI gradient std dev = 0.006972268 at pt 25 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.91519 # 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 -0.165402 1.297716 1.593697 2 6 0 -0.272539 -0.112496 1.412144 3 6 0 0.824283 -0.805984 0.699497 4 6 0 1.466408 -0.005220 -0.376100 5 6 0 0.857042 1.347745 -0.571825 6 6 0 0.427031 2.050920 0.610504 7 1 0 0.691375 -2.657008 1.750847 8 1 0 -0.648264 1.765711 2.451083 9 1 0 -0.789134 -0.697466 2.174498 10 6 0 1.166579 -2.071594 0.977825 11 6 0 2.456673 -0.445456 -1.160227 12 1 0 1.198186 1.926488 -1.437339 13 1 0 0.445013 3.133399 0.633233 14 1 0 2.892686 -1.431890 -1.067120 15 8 0 -1.827178 -1.513845 -0.616824 16 8 0 -0.668892 0.845645 -1.177074 17 16 0 -1.560504 -0.123344 -0.392917 18 1 0 1.935555 -2.614565 0.450107 19 1 0 2.903144 0.142500 -1.949390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425882 0.000000 3 C 2.490909 1.480476 0.000000 4 C 2.870636 2.496650 1.486761 0.000000 5 C 2.395283 2.710054 2.501176 1.496713 0.000000 6 C 1.372939 2.410891 2.885764 2.506273 1.441273 7 H 4.049519 2.741968 2.132906 3.486625 4.632526 8 H 1.089626 2.179042 3.442392 3.949810 3.402737 9 H 2.169591 1.090983 2.188725 3.474511 3.799352 10 C 3.675013 2.469364 1.340299 2.488556 3.766843 11 C 4.183064 3.765176 2.500650 1.337642 2.473986 12 H 3.382589 3.800006 3.488879 2.220285 1.095644 13 H 2.159822 3.414297 3.958153 3.451512 2.193284 14 H 4.886983 4.231572 2.791233 2.132408 3.480737 15 O 3.943701 2.915029 3.043685 3.630648 3.923743 16 O 2.852200 2.789119 2.911868 2.434140 1.716655 17 S 2.812891 2.217481 2.710458 3.029263 2.835602 18 H 4.585604 3.472973 2.137308 2.776940 4.231718 19 H 4.827418 4.631404 3.498270 2.135714 2.745329 6 7 8 9 10 6 C 0.000000 7 H 4.851273 0.000000 8 H 2.150659 4.673907 0.000000 9 H 3.388032 2.492226 2.482657 0.000000 10 C 4.204400 1.079857 4.493223 2.673026 0.000000 11 C 3.672442 4.059752 5.250852 4.660382 2.979921 12 H 2.191762 5.606230 4.307558 4.886711 4.671046 13 H 1.082867 5.902421 2.523966 4.309773 5.266057 14 H 4.585176 3.779897 5.927962 4.960168 2.751448 15 O 4.392646 3.640851 4.642993 3.087958 3.437524 16 O 2.418505 4.763573 3.743056 3.691705 4.064828 17 S 3.112005 4.010753 3.533985 2.741578 3.620994 18 H 4.905928 1.800475 5.465057 3.751363 1.079179 19 H 4.040577 5.140129 5.883152 5.598653 4.060352 11 12 13 14 15 11 C 0.000000 12 H 2.699388 0.000000 13 H 4.480120 2.512205 0.000000 14 H 1.082510 3.779827 5.451988 0.000000 15 O 4.448384 4.654241 5.321877 4.742004 0.000000 16 O 3.381772 2.173002 3.122790 4.228958 2.687508 17 S 4.102467 3.592075 3.959982 4.690175 1.433437 18 H 2.751322 4.972658 5.940905 2.148674 4.063014 19 H 1.080652 2.520256 4.653797 1.804775 5.186054 16 17 18 19 16 O 0.000000 17 S 1.532585 0.000000 18 H 4.626437 4.374849 0.000000 19 H 3.721602 4.734706 3.780903 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): 1.3024544 1.1217865 0.9465020 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 350.6704926853 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000252 -0.000041 0.000106 Rot= 1.000000 -0.000031 -0.000043 0.000043 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) = 0.107225115732E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-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 0.000297390 0.004065778 -0.001209672 2 6 -0.013067557 -0.003279907 -0.016021768 3 6 0.000572569 -0.000742034 0.000191003 4 6 0.000099622 -0.001496246 -0.000509785 5 6 -0.024139639 -0.010623333 -0.013139687 6 6 -0.003468629 -0.000081639 0.003603044 7 1 -0.000083777 -0.000062315 -0.000035654 8 1 0.001271432 -0.000472139 0.000858609 9 1 -0.000358023 0.000087659 -0.000516274 10 6 0.000544594 -0.000172707 0.000850936 11 6 0.000909900 0.000776403 0.000423622 12 1 -0.000707334 -0.000232614 -0.000264749 13 1 0.001597854 -0.000174331 0.000336463 14 1 0.000409300 0.000239693 0.000282454 15 8 0.002957374 -0.000603748 -0.000535463 16 8 0.026653257 0.012282156 0.004636136 17 16 0.006462012 0.000463456 0.020966072 18 1 0.000194241 0.000028983 0.000212775 19 1 -0.000144586 -0.000003114 -0.000128064 ------------------------------------------------------------------- Cartesian Forces: Max 0.026653257 RMS 0.006928275 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 = 0.000008479 at pt 27 Maximum DWI gradient std dev = 0.005790641 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22027 # 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 -0.165090 1.301610 1.592448 2 6 0 -0.285428 -0.115700 1.396353 3 6 0 0.824846 -0.806706 0.699623 4 6 0 1.466495 -0.006663 -0.376592 5 6 0 0.833660 1.337435 -0.584536 6 6 0 0.423684 2.050687 0.614032 7 1 0 0.690324 -2.657736 1.750344 8 1 0 -0.633566 1.760401 2.461962 9 1 0 -0.793693 -0.696664 2.168139 10 6 0 1.167112 -2.071753 0.978714 11 6 0 2.457585 -0.444660 -1.159782 12 1 0 1.190480 1.923918 -1.440457 13 1 0 0.463994 3.132098 0.637195 14 1 0 2.897640 -1.429133 -1.063764 15 8 0 -1.824926 -1.514293 -0.617261 16 8 0 -0.649544 0.854634 -1.174065 17 16 0 -1.558161 -0.123160 -0.385020 18 1 0 1.937891 -2.614092 0.452820 19 1 0 2.901415 0.142533 -1.950974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435863 0.000000 3 C 2.494415 1.481766 0.000000 4 C 2.872415 2.494886 1.486614 0.000000 5 C 2.395421 2.699607 2.499296 1.500107 0.000000 6 C 1.365676 2.410000 2.886686 2.510276 1.453745 7 H 4.053774 2.745787 2.132703 3.486328 4.629644 8 H 1.089042 2.185516 3.438436 3.948438 3.407756 9 H 2.172477 1.091561 2.188222 3.472781 3.789862 10 C 3.678451 2.471929 1.339918 2.488188 3.765302 11 C 4.183617 3.763796 2.500860 1.336969 2.478690 12 H 3.379845 3.792866 3.488544 2.221517 1.097216 13 H 2.158458 3.418501 3.955792 3.447404 2.202293 14 H 4.888020 4.231926 2.791670 2.131619 3.484763 15 O 3.945526 2.894954 3.042392 3.628267 3.898910 16 O 2.843954 2.771493 2.905956 2.419797 1.667493 17 S 2.807311 2.189337 2.705995 3.026911 2.809618 18 H 4.588464 3.474962 2.136919 2.776476 4.232020 19 H 4.827292 4.628957 3.498407 2.135399 2.751464 6 7 8 9 10 6 C 0.000000 7 H 4.850933 0.000000 8 H 2.148694 4.666800 0.000000 9 H 3.383074 2.494527 2.479746 0.000000 10 C 4.204782 1.079868 4.486409 2.674015 0.000000 11 C 3.675585 4.060757 5.247336 4.659332 2.980926 12 H 2.196582 5.605615 4.310772 4.881225 4.671008 13 H 1.082409 5.900212 2.532976 4.311030 5.262231 14 H 4.587441 3.781655 5.922270 4.960610 2.753072 15 O 4.391061 3.638612 4.650223 3.080652 3.436595 16 O 2.404091 4.762789 3.747180 3.687497 4.061827 17 S 3.106675 4.004940 3.536663 2.726159 3.617167 18 H 4.907033 1.800527 5.457584 3.752386 1.079258 19 H 4.044683 5.141029 5.881121 5.596888 4.061273 11 12 13 14 15 11 C 0.000000 12 H 2.700832 0.000000 13 H 4.471770 2.510800 0.000000 14 H 1.082615 3.781434 5.442492 0.000000 15 O 4.447285 4.646678 5.329330 4.744391 0.000000 16 O 3.367880 2.144765 3.115681 4.220222 2.702475 17 S 4.102418 3.586015 3.966199 4.692593 1.435392 18 H 2.752635 4.973595 5.935070 2.150644 4.063671 19 H 1.080631 2.522154 4.645119 1.804796 5.182871 16 17 18 19 16 O 0.000000 17 S 1.550567 0.000000 18 H 4.623163 4.373683 0.000000 19 H 3.704049 4.733986 3.782272 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): 1.3038716 1.1261807 0.9485917 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 350.9132822868 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000276 -0.000051 0.000110 Rot= 1.000000 -0.000036 -0.000041 0.000047 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) = -0.345242185017E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-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 0.000005038 0.003951826 -0.001029526 2 6 -0.015325431 -0.003496504 -0.018724053 3 6 0.000661677 -0.000880924 0.000025092 4 6 0.000038533 -0.001658430 -0.000607847 5 6 -0.026967068 -0.011734122 -0.014401998 6 6 -0.003515302 -0.000121878 0.003438815 7 1 -0.000117031 -0.000081985 -0.000052931 8 1 0.001530308 -0.000606846 0.001032148 9 1 -0.000509250 0.000076546 -0.000694274 10 6 0.000614599 -0.000149050 0.001143124 11 6 0.001131055 0.000974025 0.000568438 12 1 -0.000720537 -0.000269928 -0.000253866 13 1 0.001923116 -0.000244195 0.000376408 14 1 0.000510275 0.000302802 0.000341411 15 8 0.003716840 -0.000631201 -0.000776534 16 8 0.029649181 0.013897774 0.003925455 17 16 0.007300784 0.000613384 0.025557667 18 1 0.000260081 0.000057252 0.000289634 19 1 -0.000186866 0.000001455 -0.000157161 ------------------------------------------------------------------- Cartesian Forces: Max 0.029649181 RMS 0.007879117 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 = 0.000010607 at pt 28 Maximum DWI gradient std dev = 0.004919545 at pt 25 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52534 # 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 -0.165090 1.304849 1.591481 2 6 0 -0.298918 -0.118700 1.379892 3 6 0 0.825369 -0.807486 0.699539 4 6 0 1.466481 -0.008085 -0.377144 5 6 0 0.810724 1.327447 -0.596766 6 6 0 0.420740 2.050390 0.616937 7 1 0 0.688987 -2.658602 1.749718 8 1 0 -0.617731 1.754153 2.473400 9 1 0 -0.799577 -0.696109 2.160383 10 6 0 1.167644 -2.071847 0.979801 11 6 0 2.458603 -0.443747 -1.159237 12 1 0 1.183565 1.921249 -1.443086 13 1 0 0.484305 3.130171 0.641144 14 1 0 2.903206 -1.425925 -1.060088 15 8 0 -1.822358 -1.514654 -0.617832 16 8 0 -0.630672 0.863533 -1.171988 17 16 0 -1.555780 -0.122919 -0.376411 18 1 0 1.940788 -2.613313 0.456175 19 1 0 2.899395 0.142630 -1.952694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445396 0.000000 3 C 2.497705 1.483688 0.000000 4 C 2.874248 2.493200 1.486375 0.000000 5 C 2.396069 2.688833 2.497712 1.503961 0.000000 6 C 1.359692 2.409348 2.887560 2.513780 1.465541 7 H 4.057515 2.750242 2.132628 3.486155 4.627029 8 H 1.088366 2.192026 3.433819 3.946521 3.412987 9 H 2.174869 1.092349 2.187903 3.470942 3.780174 10 C 3.681359 2.475007 1.339517 2.487914 3.764061 11 C 4.184233 3.762546 2.500961 1.336330 2.483749 12 H 3.377486 3.785281 3.487857 2.222298 1.099031 13 H 2.157928 3.422623 3.952831 3.442416 2.211059 14 H 4.889006 4.232722 2.792160 2.130929 3.489155 15 O 3.946796 2.874102 3.040726 3.625486 3.874417 16 O 2.836950 2.754439 2.900858 2.406148 1.619790 17 S 2.800917 2.159704 2.701143 3.024442 2.784324 18 H 4.590821 3.477446 2.136445 2.776076 4.232650 19 H 4.827318 4.626406 3.498377 2.135021 2.757695 6 7 8 9 10 6 C 0.000000 7 H 4.850747 0.000000 8 H 2.147704 4.658715 0.000000 9 H 3.378557 2.497168 2.476859 0.000000 10 C 4.205041 1.079891 4.478468 2.675142 0.000000 11 C 3.678097 4.061914 5.243153 4.658251 2.982075 12 H 2.200517 5.604787 4.314099 4.875285 4.670702 13 H 1.081921 5.897518 2.542651 4.312407 5.257625 14 H 4.589097 3.783816 5.915693 4.961316 2.755093 15 O 4.389269 3.636037 4.657462 3.071576 3.435550 16 O 2.390471 4.762699 3.752629 3.683166 4.059630 17 S 3.101071 3.998636 3.539034 2.708452 3.613124 18 H 4.907801 1.800642 5.448851 3.753612 1.079409 19 H 4.047998 5.142048 5.878562 5.594933 4.062315 11 12 13 14 15 11 C 0.000000 12 H 2.701759 0.000000 13 H 4.462299 2.508877 0.000000 14 H 1.082671 3.782516 5.431692 0.000000 15 O 4.445963 4.639186 5.336676 4.747043 0.000000 16 O 3.354514 2.117478 3.109383 4.212177 2.717164 17 S 4.102563 3.580563 3.972400 4.695508 1.437454 18 H 2.754035 4.974217 5.928167 2.152949 4.064703 19 H 1.080606 2.523344 4.635305 1.804751 5.179131 16 17 18 19 16 O 0.000000 17 S 1.569031 0.000000 18 H 4.620799 4.372785 0.000000 19 H 3.686540 4.733263 3.783755 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): 1.3054318 1.1304697 0.9506418 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 351.1573532103 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000303 -0.000063 0.000113 Rot= 1.000000 -0.000041 -0.000037 0.000051 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) = -0.831416237224E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-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 -0.000339239 0.003233471 -0.000827757 2 6 -0.016596179 -0.003346322 -0.020210058 3 6 0.000552467 -0.000978710 -0.000267147 4 6 -0.000131825 -0.001689781 -0.000714550 5 6 -0.026760890 -0.011529337 -0.014095459 6 6 -0.003132754 -0.000289607 0.002839385 7 1 -0.000152984 -0.000096110 -0.000069632 8 1 0.001696197 -0.000732128 0.001112685 9 1 -0.000677032 0.000046963 -0.000875894 10 6 0.000640684 -0.000059994 0.001460521 11 6 0.001318900 0.001182538 0.000720061 12 1 -0.000656029 -0.000282892 -0.000219625 13 1 0.002117571 -0.000330776 0.000389347 14 1 0.000598764 0.000363948 0.000393037 15 8 0.004446759 -0.000426615 -0.001052514 16 8 0.029256222 0.013921263 0.002324417 17 16 0.007710663 0.000905082 0.028889907 18 1 0.000332159 0.000097929 0.000381597 19 1 -0.000223452 0.000011078 -0.000178322 ------------------------------------------------------------------- Cartesian Forces: Max 0.029256222 RMS 0.008128653 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 = 0.000011147 at pt 19 Maximum DWI gradient std dev = 0.004632678 at pt 71 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83038 # 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 -0.165391 1.307304 1.590648 2 6 0 -0.313341 -0.121500 1.362344 3 6 0 0.825717 -0.808352 0.699155 4 6 0 1.466292 -0.009509 -0.377799 5 6 0 0.788796 1.317985 -0.608348 6 6 0 0.418240 2.049885 0.619239 7 1 0 0.687240 -2.659596 1.748941 8 1 0 -0.600448 1.746616 2.485442 9 1 0 -0.807290 -0.695906 2.150687 10 6 0 1.168190 -2.071830 0.981190 11 6 0 2.459789 -0.442636 -1.158552 12 1 0 1.177540 1.918542 -1.445290 13 1 0 0.506283 3.127393 0.645228 14 1 0 2.909680 -1.422058 -1.055876 15 8 0 -1.819277 -1.514819 -0.618601 16 8 0 -0.612751 0.872114 -1.171147 17 16 0 -1.553298 -0.122556 -0.366774 18 1 0 1.944521 -2.612066 0.460585 19 1 0 2.897021 0.142855 -1.954601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454473 0.000000 3 C 2.500611 1.486283 0.000000 4 C 2.875964 2.491532 1.486040 0.000000 5 C 2.397117 2.677770 2.496445 1.508110 0.000000 6 C 1.354875 2.408803 2.888243 2.516665 1.476469 7 H 4.060583 2.755458 2.132682 3.486102 4.624746 8 H 1.087624 2.198553 3.428211 3.943797 3.418371 9 H 2.176816 1.093349 2.187761 3.468941 3.770347 10 C 3.683534 2.478709 1.339107 2.487746 3.763166 11 C 4.184729 3.761422 2.501003 1.335743 2.488921 12 H 3.375499 3.777209 3.486887 2.222678 1.101028 13 H 2.158169 3.426565 3.949056 3.436329 2.219285 14 H 4.889741 4.234041 2.792789 2.130364 3.493747 15 O 3.947214 2.851899 3.038351 3.622003 3.850575 16 O 2.831437 2.737790 2.896755 2.393550 1.574763 17 S 2.793258 2.127756 2.695596 3.021725 2.760239 18 H 4.592410 3.480521 2.135889 2.775769 4.233630 19 H 4.827328 4.623682 3.498216 2.134597 2.763683 6 7 8 9 10 6 C 0.000000 7 H 4.850547 0.000000 8 H 2.147652 4.649224 0.000000 9 H 3.374407 2.500220 2.474016 0.000000 10 C 4.204993 1.079918 4.468935 2.676455 0.000000 11 C 3.679827 4.063294 5.237993 4.657146 2.983454 12 H 2.203649 5.603825 4.317575 4.868874 4.670221 13 H 1.081412 5.894080 2.552996 4.313873 5.251944 14 H 4.589954 3.786520 5.907828 4.962379 2.757649 15 O 4.387009 3.632960 4.664503 3.060015 3.434320 16 O 2.378145 4.763389 3.759727 3.678466 4.058462 17 S 3.094945 3.991596 3.540743 2.687540 3.608763 18 H 4.908003 1.800799 5.438292 3.755073 1.079618 19 H 4.050404 5.143257 5.875230 5.592748 4.063564 11 12 13 14 15 11 C 0.000000 12 H 2.702137 0.000000 13 H 4.451395 2.506426 0.000000 14 H 1.082687 3.783063 5.419186 0.000000 15 O 4.444269 4.631663 5.343747 4.750037 0.000000 16 O 3.342040 2.091724 3.104471 4.205239 2.731019 17 S 4.102954 3.575857 3.978466 4.699121 1.439639 18 H 2.755636 4.974639 5.919799 2.155761 4.066298 19 H 1.080586 2.523703 4.624090 1.804666 5.174577 16 17 18 19 16 O 0.000000 17 S 1.587770 0.000000 18 H 4.619708 4.372291 0.000000 19 H 3.669349 4.732544 3.785495 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): 1.3072699 1.1346777 0.9526826 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 351.4050601054 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000337 -0.000077 0.000117 Rot= 1.000000 -0.000048 -0.000031 0.000055 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) = -0.130788979517E-01 A.U. after 15 cycles NFock= 14 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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-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 -0.000641682 0.002092246 -0.000737998 2 6 -0.016825978 -0.002941716 -0.020458575 3 6 0.000214606 -0.001031315 -0.000651989 4 6 -0.000359407 -0.001608979 -0.000809007 5 6 -0.023473040 -0.010062086 -0.012381229 6 6 -0.002420486 -0.000590694 0.002058340 7 1 -0.000188964 -0.000100264 -0.000082475 8 1 0.001750518 -0.000838319 0.001087026 9 1 -0.000834119 0.000002744 -0.001031370 10 6 0.000627241 0.000101440 0.001788763 11 6 0.001473337 0.001388977 0.000864527 12 1 -0.000518733 -0.000261701 -0.000170128 13 1 0.002160506 -0.000422434 0.000388166 14 1 0.000663123 0.000416183 0.000430769 15 8 0.005139468 -0.000003137 -0.001346936 16 8 0.025496704 0.012359319 -0.000030558 17 16 0.007578210 0.001325479 0.030783491 18 1 0.000404335 0.000148071 0.000485713 19 1 -0.000245640 0.000026186 -0.000186528 ------------------------------------------------------------------- Cartesian Forces: Max 0.030783491 RMS 0.007719074 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= -0.0008702633 Current lowest Hessian eigenvalue = 0.0001211928 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005028899 at pt 36 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 = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13531 # 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 -0.165977 1.308778 1.589744 2 6 0 -0.329053 -0.124146 1.343242 3 6 0 0.825680 -0.809347 0.698329 4 6 0 1.465867 -0.010960 -0.378603 5 6 0 0.768854 1.309394 -0.619026 6 6 0 0.416293 2.048990 0.621002 7 1 0 0.684895 -2.660685 1.747996 8 1 0 -0.581439 1.737300 2.498033 9 1 0 -0.817401 -0.696211 2.138457 10 6 0 1.168763 -2.071618 0.983042 11 6 0 2.461238 -0.441221 -1.157663 12 1 0 1.172750 1.915975 -1.447086 13 1 0 0.530249 3.123492 0.649745 14 1 0 2.917394 -1.417290 -1.050908 15 8 0 -1.815383 -1.514640 -0.619667 16 8 0 -0.596582 0.880019 -1.172070 17 16 0 -1.550712 -0.121979 -0.355691 18 1 0 1.949481 -2.610104 0.466672 19 1 0 2.894268 0.143312 -1.956704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463089 0.000000 3 C 2.502889 1.489570 0.000000 4 C 2.877327 2.489839 1.485612 0.000000 5 C 2.398452 2.666633 2.495539 1.512271 0.000000 6 C 1.351078 2.408255 2.888540 2.518771 1.486260 7 H 4.062716 2.761511 2.132856 3.486170 4.622918 8 H 1.086843 2.205045 3.421158 3.939912 3.423806 9 H 2.178398 1.094582 2.187803 3.466767 3.760634 10 C 3.684656 2.483111 1.338692 2.487701 3.762684 11 C 4.184853 3.760423 2.501055 1.335224 2.493782 12 H 3.373902 3.768745 3.485777 2.222758 1.103066 13 H 2.159055 3.430232 3.944219 3.428946 2.226581 14 H 4.889956 4.235988 2.793688 2.129951 3.498221 15 O 3.946355 2.827660 3.034759 3.617425 3.827982 16 O 2.827874 2.721528 2.893990 2.382673 1.534483 17 S 2.783751 2.092565 2.688990 3.018708 2.738350 18 H 4.592830 3.484261 2.135256 2.775594 4.234983 19 H 4.827081 4.620712 3.497974 2.134136 2.768847 6 7 8 9 10 6 C 0.000000 7 H 4.850082 0.000000 8 H 2.148456 4.637718 0.000000 9 H 3.370578 2.503700 2.471224 0.000000 10 C 4.204365 1.079945 4.457157 2.677979 0.000000 11 C 3.680570 4.065005 5.231438 4.656061 2.985181 12 H 2.206107 5.602889 4.321234 4.862133 4.669736 13 H 1.080910 5.889548 2.563893 4.315386 5.244802 14 H 4.589759 3.789979 5.898156 4.963940 2.760944 15 O 4.383958 3.629137 4.670950 3.045166 3.432787 16 O 2.368019 4.765035 3.768928 3.673262 4.058708 17 S 3.088064 3.983524 3.541206 2.662378 3.604004 18 H 4.907304 1.800979 5.425117 3.756792 1.079873 19 H 4.051733 5.144758 5.870777 5.590316 4.065144 11 12 13 14 15 11 C 0.000000 12 H 2.701914 0.000000 13 H 4.438763 2.503518 0.000000 14 H 1.082676 3.783041 5.404571 0.000000 15 O 4.441976 4.624140 5.350295 4.753380 0.000000 16 O 3.331088 2.068664 3.101923 4.200040 2.743176 17 S 4.103757 3.572344 3.984266 4.703736 1.441957 18 H 2.757610 4.975055 5.909472 2.159331 4.068706 19 H 1.080584 2.523028 4.611251 1.804573 5.168877 16 17 18 19 16 O 0.000000 17 S 1.606499 0.000000 18 H 4.620484 4.372459 0.000000 19 H 3.653002 4.731963 3.787701 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): 1.3095434 1.1387793 0.9547295 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 351.6548362082 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000381 -0.000091 0.000126 Rot= 1.000000 -0.000057 -0.000022 0.000059 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) = -0.173801567390E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-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 -0.000834334 0.000734085 -0.000828609 2 6 -0.015974229 -0.002429870 -0.019441647 3 6 -0.000335303 -0.001043899 -0.001093242 4 6 -0.000566726 -0.001435915 -0.000871113 5 6 -0.017754004 -0.007635508 -0.009698062 6 6 -0.001476214 -0.000984140 0.001321300 7 1 -0.000220989 -0.000090376 -0.000087342 8 1 0.001676799 -0.000912384 0.000951172 9 1 -0.000943079 -0.000050144 -0.001120742 10 6 0.000578004 0.000335418 0.002111257 11 6 0.001599029 0.001566241 0.000989497 12 1 -0.000328286 -0.000204707 -0.000114001 13 1 0.002041401 -0.000502849 0.000387562 14 1 0.000688962 0.000449617 0.000443994 15 8 0.005776623 0.000579278 -0.001643599 16 8 0.019117846 0.009524512 -0.002781773 17 16 0.006730089 0.001850134 0.031054992 18 1 0.000467133 0.000203409 0.000595225 19 1 -0.000242720 0.000047099 -0.000174867 ------------------------------------------------------------------- Cartesian Forces: Max 0.031054992 RMS 0.006826702 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 = 0.000008962 at pt 33 Maximum DWI gradient std dev = 0.005887043 at pt 36 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 = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44001 # 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 -0.166821 1.308932 1.588480 2 6 0 -0.346163 -0.126722 1.322412 3 6 0 0.824936 -0.810528 0.696831 4 6 0 1.465168 -0.012437 -0.379609 5 6 0 0.752331 1.302212 -0.628435 6 6 0 0.415152 2.047457 0.622308 7 1 0 0.681715 -2.661749 1.746925 8 1 0 -0.560854 1.725689 2.510745 9 1 0 -0.830297 -0.697251 2.123345 10 6 0 1.169369 -2.071062 0.985598 11 6 0 2.463093 -0.439371 -1.156481 12 1 0 1.169733 1.913859 -1.448461 13 1 0 0.556116 3.118186 0.655169 14 1 0 2.926596 -1.411407 -1.045052 15 8 0 -1.810248 -1.513904 -0.621186 16 8 0 -0.583364 0.886675 -1.175444 17 16 0 -1.548176 -0.121043 -0.342779 18 1 0 1.956157 -2.607078 0.475303 19 1 0 2.891275 0.144189 -1.958878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471074 0.000000 3 C 2.504144 1.493458 0.000000 4 C 2.877982 2.488143 1.485116 0.000000 5 C 2.399916 2.656002 2.495049 1.516031 0.000000 6 C 1.348184 2.407655 2.888175 2.519828 1.494469 7 H 4.063426 2.768231 2.133126 3.486373 4.621721 8 H 1.086058 2.211257 3.412198 3.934462 3.429029 9 H 2.179691 1.096076 2.188052 3.464521 3.751647 10 C 3.684187 2.488119 1.338270 2.487816 3.762712 11 C 4.184235 3.759598 2.501215 1.334787 2.497728 12 H 3.372733 3.760273 3.484745 2.222688 1.104889 13 H 2.160349 3.433475 3.938121 3.420225 2.232465 14 H 4.889271 4.238662 2.795029 2.129719 3.502103 15 O 3.943587 2.800962 3.029208 3.611249 3.807542 16 O 2.826851 2.706016 2.892961 2.374498 1.501989 17 S 2.771774 2.053711 2.681015 3.015526 2.720218 18 H 4.591441 3.488615 2.134555 2.775627 4.236741 19 H 4.826213 4.617496 3.497718 2.133637 2.772396 6 7 8 9 10 6 C 0.000000 7 H 4.848963 0.000000 8 H 2.149957 4.623528 0.000000 9 H 3.367146 2.507414 2.468464 0.000000 10 C 4.202740 1.079970 4.442416 2.679643 0.000000 11 C 3.680009 4.067190 5.223053 4.655124 2.987414 12 H 2.208014 5.602218 4.325003 4.855493 4.669502 13 H 1.080468 5.883481 2.574846 4.316856 5.235796 14 H 4.588157 3.794467 5.886202 4.966186 2.765237 15 O 4.379723 3.624276 4.675996 3.026495 3.430786 16 O 2.361432 4.767806 3.780535 3.667670 4.060835 17 S 3.080331 3.974225 3.539467 2.632324 3.598918 18 H 4.905201 1.801170 5.408441 3.758697 1.080162 19 H 4.051683 5.146690 5.864799 5.587725 4.067216 11 12 13 14 15 11 C 0.000000 12 H 2.701060 0.000000 13 H 4.424347 2.500438 0.000000 14 H 1.082639 3.782420 5.387684 0.000000 15 O 4.438761 4.616734 5.355840 4.756875 0.000000 16 O 3.322598 2.050121 3.103095 4.197380 2.752313 17 S 4.105328 3.570769 3.989555 4.709757 1.444387 18 H 2.760191 4.975761 5.896703 2.163992 4.072238 19 H 1.080613 2.521104 4.596832 1.804496 5.161687 16 17 18 19 16 O 0.000000 17 S 1.624712 0.000000 18 H 4.623899 4.373783 0.000000 19 H 3.638430 4.731898 3.790667 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): 1.3124161 1.1426507 0.9567801 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 351.8996180493 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000431 -0.000105 0.000143 Rot= 1.000000 -0.000067 -0.000006 0.000060 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) = -0.210041985157E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9994 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=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.37D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-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 -0.000874536 -0.000611312 -0.001077655 2 6 -0.014019591 -0.001965243 -0.017108938 3 6 -0.001000737 -0.001029084 -0.001543854 4 6 -0.000683963 -0.001186352 -0.000898348 5 6 -0.011229431 -0.004896002 -0.006802945 6 6 -0.000421018 -0.001403502 0.000767149 7 1 -0.000242159 -0.000063558 -0.000078758 8 1 0.001466242 -0.000933288 0.000719802 9 1 -0.000957207 -0.000103702 -0.001096103 10 6 0.000500118 0.000620920 0.002401427 11 6 0.001700181 0.001677024 0.001085689 12 1 -0.000134904 -0.000127053 -0.000064089 13 1 0.001770320 -0.000551434 0.000394253 14 1 0.000662606 0.000452571 0.000422245 15 8 0.006308676 0.001216198 -0.001930108 16 8 0.011846407 0.006106685 -0.005206434 17 16 0.005006945 0.002467078 0.029456664 18 1 0.000505657 0.000256485 0.000696316 19 1 -0.000203605 0.000073568 -0.000136315 ------------------------------------------------------------------- Cartesian Forces: Max 0.029456664 RMS 0.005734746 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 = 0.000006613 at pt 33 Maximum DWI gradient std dev = 0.006678311 at pt 36 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 = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74432 # 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 -0.167822 1.307358 1.586544 2 6 0 -0.363999 -0.129384 1.300677 3 6 0 0.823122 -0.811959 0.694373 4 6 0 1.464205 -0.013882 -0.380887 5 6 0 0.740364 1.296895 -0.636363 6 6 0 0.415204 2.044996 0.623244 7 1 0 0.677538 -2.662504 1.745954 8 1 0 -0.539882 1.711688 2.522485 9 1 0 -0.845422 -0.699285 2.106064 10 6 0 1.170000 -2.069969 0.989138 11 6 0 2.465522 -0.436979 -1.154903 12 1 0 1.168750 1.912505 -1.449515 13 1 0 0.582863 3.111334 0.661984 14 1 0 2.937166 -1.404425 -1.038434 15 8 0 -1.803402 -1.512358 -0.623373 16 8 0 -0.574156 0.891412 -1.181650 17 16 0 -1.546160 -0.119528 -0.328098 18 1 0 1.964910 -2.602654 0.487382 19 1 0 2.888561 0.145769 -1.960702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477983 0.000000 3 C 2.503886 1.497588 0.000000 4 C 2.877494 2.486630 1.484621 0.000000 5 C 2.401297 2.646888 2.494990 1.518996 0.000000 6 C 1.346096 2.407073 2.886805 2.519456 1.500665 7 H 4.062001 2.774846 2.133432 3.486760 4.621279 8 H 1.085310 2.216596 3.401260 3.927280 3.433571 9 H 2.180747 1.097817 2.188517 3.462525 3.744377 10 C 3.681440 2.493207 1.337834 2.488176 3.763325 11 C 4.182433 3.759079 2.501581 1.334446 2.500274 12 H 3.371985 3.752624 3.484024 2.222662 1.106213 13 H 2.161635 3.436092 3.930776 3.410471 2.236672 14 H 4.887252 4.242035 2.796930 2.129693 3.504958 15 O 3.938230 2.772448 3.020868 3.602983 3.789831 16 O 2.828606 2.692237 2.893669 2.369745 1.479770 17 S 2.757113 2.012588 2.671779 3.012680 2.707300 18 H 4.587472 3.493184 2.133803 2.776030 4.238962 19 H 4.824284 4.614265 3.497528 2.133095 2.773754 6 7 8 9 10 6 C 0.000000 7 H 4.846633 0.000000 8 H 2.151836 4.606373 0.000000 9 H 3.364373 2.510641 2.465675 0.000000 10 C 4.199587 1.079994 4.424453 2.681086 0.000000 11 C 3.677745 4.069990 5.212716 4.654574 2.990308 12 H 2.209461 5.602055 4.328572 4.849792 4.669811 13 H 1.080133 5.875471 2.584768 4.318122 5.224716 14 H 4.584754 3.800197 5.871982 4.969211 2.770717 15 O 4.373904 3.618233 4.678395 3.004770 3.428153 16 O 2.359498 4.771574 3.794027 3.662371 4.064994 17 S 3.071996 3.963994 3.534370 2.598518 3.594002 18 H 4.901091 1.801364 5.387874 3.760441 1.080461 19 H 4.049856 5.149205 5.857072 5.585278 4.069951 11 12 13 14 15 11 C 0.000000 12 H 2.699720 0.000000 13 H 4.408629 2.497776 0.000000 14 H 1.082574 3.781311 5.369007 0.000000 15 O 4.434261 4.609326 5.359564 4.759927 0.000000 16 O 3.317375 2.037671 3.108976 4.197709 2.756960 17 S 4.108280 3.571760 3.993928 4.717600 1.446837 18 H 2.763668 4.977158 5.881343 2.170057 4.077094 19 H 1.080680 2.518019 4.581408 1.804451 5.152897 16 17 18 19 16 O 0.000000 17 S 1.641749 0.000000 18 H 4.630445 4.377047 0.000000 19 H 3.626750 4.733130 3.794743 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): 1.3159726 1.1460457 0.9588280 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 352.1294998577 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000472 -0.000112 0.000173 Rot= 1.000000 -0.000074 0.000017 0.000055 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) = -0.239231663425E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.35D-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 -0.000744215 -0.001672160 -0.001344951 2 6 -0.011117830 -0.001669020 -0.013571388 3 6 -0.001566293 -0.001001601 -0.001920271 4 6 -0.000695957 -0.000896617 -0.000920423 5 6 -0.006046249 -0.002695207 -0.004551917 6 6 0.000540610 -0.001778973 0.000412014 7 1 -0.000241837 -0.000020707 -0.000050544 8 1 0.001144247 -0.000874161 0.000447999 9 1 -0.000839567 -0.000147929 -0.000927122 10 6 0.000417168 0.000893282 0.002613265 11 6 0.001771363 0.001696095 0.001150572 12 1 -0.000010547 -0.000059170 -0.000039943 13 1 0.001403670 -0.000551533 0.000393284 14 1 0.000583160 0.000418480 0.000366904 15 8 0.006638792 0.001777325 -0.002206188 16 8 0.005931287 0.003036030 -0.006420606 17 16 0.002456433 0.003148789 0.025875131 18 1 0.000500393 0.000293568 0.000764651 19 1 -0.000124629 0.000103511 -0.000070466 ------------------------------------------------------------------- Cartesian Forces: Max 0.025875131 RMS 0.004663166 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 = 0.000004268 at pt 33 Maximum DWI gradient std dev = 0.006757493 at pt 36 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 = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04841 # 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 -0.168751 1.303838 1.583789 2 6 0 -0.381093 -0.132419 1.279973 3 6 0 0.820070 -0.813707 0.690716 4 6 0 1.462989 -0.015237 -0.382588 5 6 0 0.732384 1.293211 -0.643267 6 6 0 0.416746 2.041293 0.623855 7 1 0 0.672484 -2.662462 1.745653 8 1 0 -0.520397 1.696020 2.531951 9 1 0 -0.860800 -0.702526 2.088800 10 6 0 1.170680 -2.068177 0.993943 11 6 0 2.468728 -0.433961 -1.152799 12 1 0 1.169014 1.911875 -1.450732 13 1 0 0.609074 3.102933 0.670256 14 1 0 2.948649 -1.396604 -1.031328 15 8 0 -1.794407 -1.509748 -0.626556 16 8 0 -0.568814 0.893903 -1.190217 17 16 0 -1.545469 -0.117124 -0.312311 18 1 0 1.975683 -2.596767 0.503488 19 1 0 2.887103 0.148422 -1.961419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483317 0.000000 3 C 2.501868 1.501389 0.000000 4 C 2.875617 2.485655 1.484211 0.000000 5 C 2.402486 2.640285 2.495256 1.521109 0.000000 6 C 1.344663 2.406670 2.884123 2.517314 1.504943 7 H 4.057759 2.779928 2.133675 3.487421 4.621458 8 H 1.084653 2.220370 3.389060 3.918770 3.437110 9 H 2.181620 1.099701 2.189138 3.461232 3.739705 10 C 3.675932 2.497393 1.337374 2.488945 3.764504 11 C 4.179134 3.759094 2.502165 1.334191 2.501527 12 H 3.371593 3.746828 3.483727 2.222861 1.106973 13 H 2.162475 3.437977 3.922373 3.400094 2.239563 14 H 4.883585 4.245875 2.799295 2.129841 3.506782 15 O 3.929968 2.743965 3.009181 3.592174 3.773796 16 O 2.832527 2.681495 2.895314 2.367916 1.466874 17 S 2.740380 1.972656 2.662154 3.011003 2.699480 18 H 4.580434 3.497190 2.133027 2.777100 4.241789 19 H 4.820967 4.611572 3.497447 2.132507 2.773243 6 7 8 9 10 6 C 0.000000 7 H 4.842431 0.000000 8 H 2.153667 4.586675 0.000000 9 H 3.362548 2.511983 2.462779 0.000000 10 C 4.194416 1.080019 4.403906 2.681534 0.000000 11 C 3.673420 4.073540 5.200872 4.654659 2.994010 12 H 2.210558 5.602497 4.331566 4.845980 4.670894 13 H 1.079918 5.865175 2.592493 4.319064 5.211579 14 H 4.579224 3.807222 5.856240 4.972810 2.777392 15 O 4.366075 3.611326 4.677201 2.982681 3.424850 16 O 2.361925 4.775760 3.807922 3.658661 4.070665 17 S 3.063569 3.953893 3.525350 2.564527 3.590316 18 H 4.894525 1.801560 5.364056 3.761250 1.080734 19 H 4.045895 5.152473 5.847776 5.583472 4.073522 11 12 13 14 15 11 C 0.000000 12 H 2.698327 0.000000 13 H 4.392205 2.496146 0.000000 14 H 1.082479 3.780084 5.349283 0.000000 15 O 4.428157 4.600938 5.360529 4.761640 0.000000 16 O 3.315311 2.030807 3.119070 4.200501 2.756325 17 S 4.113464 3.575088 3.997032 4.727700 1.449179 18 H 2.768414 4.979714 5.863618 2.177777 4.083160 19 H 1.080774 2.514438 4.565552 1.804429 5.142754 16 17 18 19 16 O 0.000000 17 S 1.657332 0.000000 18 H 4.639815 4.383226 0.000000 19 H 3.618543 4.736851 3.800331 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): 1.3201528 1.1486891 0.9609139 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 352.3415313074 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000498 -0.000110 0.000225 Rot= 1.000000 -0.000071 0.000042 0.000041 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) = -0.262034571404E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-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 -0.000453867 -0.002224414 -0.001412294 2 6 -0.007737260 -0.001536201 -0.009329222 3 6 -0.001782542 -0.000967746 -0.002099110 4 6 -0.000656557 -0.000652922 -0.000976463 5 6 -0.003164580 -0.001473741 -0.003237451 6 6 0.001172717 -0.002046489 0.000158551 7 1 -0.000209125 0.000031549 0.000001128 8 1 0.000787799 -0.000724022 0.000214689 9 1 -0.000604958 -0.000173426 -0.000646193 10 6 0.000376728 0.001056549 0.002689663 11 6 0.001801222 0.001631277 0.001186481 12 1 0.000011629 -0.000024741 -0.000052551 13 1 0.001029004 -0.000509366 0.000352029 14 1 0.000472994 0.000355888 0.000298079 15 8 0.006640621 0.002180067 -0.002488198 16 8 0.002382073 0.000874232 -0.006124729 17 16 -0.000484237 0.003774370 0.020684468 18 1 0.000437698 0.000296964 0.000771068 19 1 -0.000019361 0.000132176 0.000010055 ------------------------------------------------------------------- Cartesian Forces: Max 0.020684468 RMS 0.003644143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007039258 at pt 36 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 = 0.30414 NET REACTION COORDINATE UP TO THIS POINT = 3.35256 # 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 -0.169177 1.298496 1.580462 2 6 0 -0.395821 -0.136172 1.262594 3 6 0 0.816010 -0.815875 0.685796 4 6 0 1.461441 -0.016619 -0.385018 5 6 0 0.726487 1.290206 -0.650077 6 6 0 0.419790 2.035983 0.624015 7 1 0 0.667185 -2.660934 1.747133 8 1 0 -0.503630 1.680170 2.538494 9 1 0 -0.873708 -0.707128 2.074359 10 6 0 1.171584 -2.065643 1.000334 11 6 0 2.473038 -0.430185 -1.149965 12 1 0 1.168793 1.911402 -1.453022 13 1 0 0.633938 3.092900 0.679203 14 1 0 2.960810 -1.388129 -1.023724 15 8 0 -1.782830 -1.505750 -0.631338 16 8 0 -0.566415 0.894176 -1.200058 17 16 0 -1.547088 -0.113452 -0.296357 18 1 0 1.987922 -2.589851 0.523664 19 1 0 2.888188 0.152623 -1.960068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486836 0.000000 3 C 2.498316 1.504402 0.000000 4 C 2.872551 2.485627 1.483925 0.000000 5 C 2.403661 2.636748 2.495626 1.522566 0.000000 6 C 1.343711 2.406504 2.879913 2.513237 1.507832 7 H 4.050231 2.781939 2.133736 3.488454 4.621866 8 H 1.084141 2.222306 3.377008 3.909926 3.439804 9 H 2.182390 1.101512 2.189767 3.460962 3.737983 10 C 3.667645 2.499679 1.336895 2.490324 3.766124 11 C 4.174310 3.759952 2.502902 1.333983 2.502014 12 H 3.371623 3.743681 3.483825 2.223407 1.107357 13 H 2.162671 3.439136 3.913018 3.389164 2.241708 14 H 4.878171 4.249897 2.801804 2.130045 3.507890 15 O 3.919149 2.717814 2.994117 3.578194 3.756912 16 O 2.837704 2.674954 2.896864 2.367707 1.459765 17 S 2.722992 1.938107 2.653725 3.011392 2.695276 18 H 4.570464 3.499827 2.132289 2.779282 4.245437 19 H 4.816208 4.610170 3.497500 2.131909 2.771845 6 7 8 9 10 6 C 0.000000 7 H 4.835663 0.000000 8 H 2.155119 4.565331 0.000000 9 H 3.361739 2.509739 2.459994 0.000000 10 C 4.186902 1.080046 4.382168 2.679984 0.000000 11 C 3.666718 4.078054 5.188341 4.655499 2.998714 12 H 2.211472 5.603469 4.333898 4.844680 4.672884 13 H 1.079805 5.852195 2.597466 4.319684 5.196417 14 H 4.571255 3.815547 5.840052 4.976486 2.785169 15 O 4.355608 3.604740 4.672717 2.963966 3.421169 16 O 2.367185 4.779803 3.820799 3.657924 4.077119 17 S 3.055448 3.945698 3.513156 2.534992 3.589379 18 H 4.885433 1.801742 5.338582 3.760083 1.080933 19 H 4.039495 5.156772 5.837371 5.582798 4.078163 11 12 13 14 15 11 C 0.000000 12 H 2.697393 0.000000 13 H 4.374959 2.495674 0.000000 14 H 1.082365 3.779223 5.328594 0.000000 15 O 4.420206 4.589572 5.357786 4.761294 0.000000 16 O 3.315828 2.027236 3.131590 4.204917 2.750046 17 S 4.121939 3.579653 3.998660 4.740782 1.451304 18 H 2.774983 4.983928 5.843896 2.187478 4.089972 19 H 1.080871 2.511318 4.548914 1.804420 5.131679 16 17 18 19 16 O 0.000000 17 S 1.671439 0.000000 18 H 4.651269 4.393323 0.000000 19 H 3.614110 4.744513 3.807961 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): 1.3247958 1.1502811 0.9630945 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 352.5373079422 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000523 -0.000096 0.000305 Rot= 1.000000 -0.000052 0.000065 0.000019 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) = -0.279180677270E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-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 -0.000033912 -0.002207806 -0.001147508 2 6 -0.004549771 -0.001419169 -0.005247124 3 6 -0.001559004 -0.000924082 -0.001962666 4 6 -0.000613843 -0.000555512 -0.001057264 5 6 -0.001938943 -0.001050705 -0.002501353 6 6 0.001359278 -0.002134302 -0.000092203 7 1 -0.000139152 0.000081487 0.000073387 8 1 0.000489482 -0.000509194 0.000069357 9 1 -0.000332155 -0.000172466 -0.000348198 10 6 0.000426743 0.001045595 0.002584674 11 6 0.001784756 0.001497173 0.001192261 12 1 -0.000032638 -0.000026529 -0.000086335 13 1 0.000701548 -0.000441914 0.000254055 14 1 0.000365825 0.000285150 0.000238790 15 8 0.006190086 0.002419007 -0.002779143 16 8 0.000505092 -0.000393563 -0.004779385 17 16 -0.003030033 0.004098484 0.014810305 18 1 0.000323676 0.000256212 0.000694066 19 1 0.000082967 0.000152132 0.000084284 ------------------------------------------------------------------- Cartesian Forces: Max 0.014810305 RMS 0.002716753 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.008020610 at pt 36 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 = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65639 # 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 -0.168346 1.291974 1.577345 2 6 0 -0.406720 -0.140644 1.250572 3 6 0 0.811663 -0.818553 0.680078 4 6 0 1.459407 -0.018476 -0.388503 5 6 0 0.721009 1.286699 -0.657358 6 6 0 0.423920 2.028923 0.623343 7 1 0 0.663278 -2.657215 1.752108 8 1 0 -0.489462 1.666361 2.542404 9 1 0 -0.881815 -0.712847 2.065031 10 6 0 1.173142 -2.062573 1.008464 11 6 0 2.478846 -0.425591 -1.146152 12 1 0 1.166336 1.910012 -1.457290 13 1 0 0.656441 3.081429 0.686799 14 1 0 2.973880 -1.379049 -1.015247 15 8 0 -1.768753 -1.500004 -0.638604 16 8 0 -0.566680 0.892417 -1.209671 17 16 0 -1.551735 -0.108316 -0.281486 18 1 0 2.000272 -2.583098 0.546445 19 1 0 2.892985 0.158749 -1.955770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488623 0.000000 3 C 2.493959 1.506480 0.000000 4 C 2.869045 2.486749 1.483765 0.000000 5 C 2.405177 2.636148 2.495804 1.523482 0.000000 6 C 1.343128 2.406325 2.874314 2.507570 1.509752 7 H 4.039584 2.780209 2.133529 3.489839 4.622047 8 H 1.083799 2.222824 3.366895 3.902177 3.442072 9 H 2.183158 1.102939 2.190237 3.461690 3.738800 10 C 3.657349 2.499678 1.336447 2.492348 3.767892 11 C 4.168344 3.761910 2.503803 1.333803 2.502168 12 H 3.372292 3.743288 3.484135 2.224244 1.107577 13 H 2.162289 3.439463 3.903075 3.377934 2.243208 14 H 4.871292 4.253944 2.804187 2.130164 3.508522 15 O 3.907285 2.696661 2.976886 3.560687 3.736975 16 O 2.843549 2.673125 2.897999 2.368348 1.455559 17 S 2.707366 1.912931 2.648527 3.014382 2.693086 18 H 4.558710 3.500712 2.131728 2.782795 4.249821 19 H 4.810286 4.610674 3.497815 2.131404 2.770492 6 7 8 9 10 6 C 0.000000 7 H 4.826106 0.000000 8 H 2.156042 4.543863 0.000000 9 H 3.361652 2.503158 2.458140 0.000000 10 C 4.177319 1.080077 4.361442 2.675994 0.000000 11 C 3.657659 4.083668 5.176153 4.657064 3.004487 12 H 2.212319 5.604718 4.335734 4.845725 4.675620 13 H 1.079751 5.836691 2.599766 4.319986 5.179884 14 H 4.560872 3.825029 5.824616 4.979792 2.793792 15 O 4.342079 3.601307 4.667041 2.952274 3.418196 16 O 2.373367 4.783808 3.831843 3.660581 4.084002 17 S 3.047904 3.941912 3.500323 2.514039 3.592777 18 H 4.874580 1.801851 5.314181 3.756377 1.080995 19 H 4.030590 5.162326 5.826441 5.583514 4.083970 11 12 13 14 15 11 C 0.000000 12 H 2.697134 0.000000 13 H 4.356610 2.495862 0.000000 14 H 1.082256 3.778960 5.306915 0.000000 15 O 4.410676 4.573096 5.350495 4.759103 0.000000 16 O 3.319098 2.024885 3.143946 4.211049 2.737659 17 S 4.134476 3.583862 3.998511 4.757558 1.453075 18 H 2.783658 4.989833 5.823439 2.199211 4.096704 19 H 1.080947 2.509327 4.530713 1.804425 5.120370 16 17 18 19 16 O 0.000000 17 S 1.683249 0.000000 18 H 4.663946 4.407581 0.000000 19 H 3.614446 4.757109 3.817819 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): 1.3295993 1.1504332 0.9652878 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 352.7077482726 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000563 -0.000070 0.000398 Rot= 1.000000 -0.000011 0.000078 -0.000007 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) = -0.291720452057E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-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 0.000434172 -0.001770826 -0.000666435 2 6 -0.002226627 -0.001174442 -0.002300825 3 6 -0.001063478 -0.000865944 -0.001507715 4 6 -0.000558223 -0.000629044 -0.001085090 5 6 -0.001457494 -0.001041479 -0.001958611 6 6 0.001176319 -0.001973422 -0.000343450 7 1 -0.000044732 0.000112454 0.000148579 8 1 0.000309738 -0.000296339 0.000016617 9 1 -0.000124132 -0.000140224 -0.000136211 10 6 0.000557946 0.000882537 0.002301343 11 6 0.001704001 0.001296870 0.001174393 12 1 -0.000082719 -0.000052181 -0.000113131 13 1 0.000441539 -0.000348956 0.000124382 14 1 0.000288057 0.000226107 0.000200501 15 8 0.005241019 0.002498565 -0.003019611 16 8 -0.000626529 -0.000912959 -0.003092603 17 16 -0.004315700 0.003853649 0.009586608 18 1 0.000200749 0.000181405 0.000538917 19 1 0.000146094 0.000154227 0.000132342 ------------------------------------------------------------------- Cartesian Forces: Max 0.009586608 RMS 0.001993227 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 = 0.000000999 at pt 33 Maximum DWI gradient std dev = 0.008717670 at pt 36 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 = 0.30334 NET REACTION COORDINATE UP TO THIS POINT = 3.95974 # 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 -0.165436 1.285435 1.575286 2 6 0 -0.413422 -0.145194 1.244090 3 6 0 0.807936 -0.821732 0.674706 4 6 0 1.456834 -0.021423 -0.392943 5 6 0 0.715124 1.281812 -0.664963 6 6 0 0.428324 2.020789 0.621416 7 1 0 0.663087 -2.651337 1.761813 8 1 0 -0.476043 1.656243 2.544938 9 1 0 -0.885063 -0.718565 2.060890 10 6 0 1.175890 -2.059447 1.017944 11 6 0 2.486199 -0.420454 -1.141186 12 1 0 1.161029 1.906484 -1.463754 13 1 0 0.675030 3.069673 0.690539 14 1 0 2.988387 -1.369373 -1.005332 15 8 0 -1.753614 -1.492479 -0.649001 16 8 0 -0.570029 0.889438 -1.217377 17 16 0 -1.558875 -0.102263 -0.268793 18 1 0 2.011124 -2.577858 0.568480 19 1 0 2.901310 0.166493 -1.948481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489257 0.000000 3 C 2.489708 1.507852 0.000000 4 C 2.865931 2.488585 1.483725 0.000000 5 C 2.407096 2.637128 2.495640 1.523991 0.000000 6 C 1.342820 2.405773 2.868252 2.501477 1.510997 7 H 4.027334 2.776268 2.133129 3.491340 4.621862 8 H 1.083605 2.222904 3.359573 3.896373 3.444204 9 H 2.183962 1.103794 2.190523 3.462915 3.740638 10 C 3.646645 2.498284 1.336092 2.494610 3.769415 11 C 4.161784 3.764719 2.505006 1.333674 2.502240 12 H 3.373570 3.744422 3.484372 2.225075 1.107752 13 H 2.161635 3.438970 3.893706 3.367495 2.243978 14 H 4.863558 4.258030 2.806565 2.130175 3.508897 15 O 3.896995 2.682366 2.960345 3.540699 3.713706 16 O 2.849469 2.674660 2.899460 2.370133 1.452838 17 S 2.695924 1.898083 2.647569 3.019346 2.691410 18 H 4.547098 3.500390 2.131414 2.786922 4.254180 19 H 4.803530 4.612712 3.498559 2.131085 2.769615 6 7 8 9 10 6 C 0.000000 7 H 4.815017 0.000000 8 H 2.156551 4.523953 0.000000 9 H 3.361716 2.494358 2.457909 0.000000 10 C 4.167064 1.080111 4.343610 2.670810 0.000000 11 C 3.647092 4.089985 5.164790 4.659137 3.010822 12 H 2.213110 5.605886 4.337307 4.847730 4.678425 13 H 1.079721 5.820457 2.600298 4.320011 5.163906 14 H 4.549003 3.835042 5.810426 4.982859 2.802677 15 O 4.326415 3.604916 4.663463 2.949040 3.417917 16 O 2.378618 4.788865 3.840811 3.664962 4.091554 17 S 3.041182 3.944395 3.490265 2.502254 3.600723 18 H 4.863704 1.801845 5.293392 3.751287 1.080918 19 H 4.019757 5.168761 5.815212 5.585249 4.090424 11 12 13 14 15 11 C 0.000000 12 H 2.697178 0.000000 13 H 4.337803 2.496032 0.000000 14 H 1.082172 3.778972 5.285142 0.000000 15 O 4.400852 4.551035 5.339092 4.756964 0.000000 16 O 3.325982 2.022782 3.153369 4.220132 2.719825 17 S 4.150294 3.586207 3.996477 4.777620 1.454367 18 H 2.793393 4.996195 5.804709 2.211869 4.102872 19 H 1.080996 2.508209 4.511009 1.804438 5.109713 16 17 18 19 16 O 0.000000 17 S 1.691478 0.000000 18 H 4.676941 4.424307 0.000000 19 H 3.620409 4.773557 3.828706 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): 1.3341935 1.1490340 0.9672346 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 352.8381245205 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000610 -0.000035 0.000463 Rot= 1.000000 0.000042 0.000076 -0.000034 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) = -0.301018949082E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 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=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-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 0.000796795 -0.001226641 -0.000272955 2 6 -0.000963813 -0.000836149 -0.000818340 3 6 -0.000603869 -0.000788975 -0.000940903 4 6 -0.000477772 -0.000750831 -0.000990348 5 6 -0.001217947 -0.001098932 -0.001507733 6 6 0.000865104 -0.001598083 -0.000530407 7 1 0.000039908 0.000116003 0.000192552 8 1 0.000239323 -0.000154268 0.000011740 9 1 -0.000025174 -0.000090447 -0.000036397 10 6 0.000683639 0.000667493 0.001928126 11 6 0.001518885 0.001053305 0.001155875 12 1 -0.000103733 -0.000080647 -0.000119691 13 1 0.000263343 -0.000241092 0.000015555 14 1 0.000238848 0.000187866 0.000182587 15 8 0.003968141 0.002393801 -0.003103514 16 8 -0.001327783 -0.000830396 -0.001666394 17 16 -0.004171201 0.003037130 0.005989348 18 1 0.000124306 0.000105986 0.000362999 19 1 0.000153000 0.000134877 0.000147902 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989348 RMS 0.001484253 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008810846 at pt 36 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 = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26329 # 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 -0.160197 1.279711 1.574211 2 6 0 -0.417020 -0.149197 1.241203 3 6 0 0.805171 -0.825348 0.670612 4 6 0 1.453747 -0.025641 -0.397752 5 6 0 0.708662 1.275497 -0.672633 6 6 0 0.432523 2.012726 0.618100 7 1 0 0.667668 -2.644296 1.775659 8 1 0 -0.461069 1.649358 2.547242 9 1 0 -0.885491 -0.723033 2.060045 10 6 0 1.180107 -2.056631 1.028159 11 6 0 2.494582 -0.415225 -1.134903 12 1 0 1.153712 1.900343 -1.471998 13 1 0 0.689532 3.058958 0.689610 14 1 0 3.004597 -1.359044 -0.993244 15 8 0 -1.739475 -1.483625 -0.662523 16 8 0 -0.576502 0.886716 -1.222377 17 16 0 -1.566964 -0.096398 -0.258237 18 1 0 2.020389 -2.574232 0.587513 19 1 0 2.911477 0.174834 -1.939047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489506 0.000000 3 C 2.485899 1.508809 0.000000 4 C 2.863109 2.490223 1.483774 0.000000 5 C 2.408992 2.638121 2.495430 1.524359 0.000000 6 C 1.342675 2.404972 2.862915 2.495955 1.511870 7 H 4.015442 2.772672 2.132747 3.492706 4.621753 8 H 1.083491 2.223168 3.353993 3.891674 3.446105 9 H 2.184735 1.104199 2.190737 3.463980 3.742055 10 C 3.636724 2.496900 1.335843 2.496602 3.770681 11 C 4.154510 3.767503 2.506431 1.333606 2.502348 12 H 3.375045 3.745567 3.484487 2.225632 1.107919 13 H 2.161083 3.438164 3.886073 3.358739 2.244283 14 H 4.854974 4.261918 2.809044 2.130190 3.509261 15 O 3.890131 2.674651 2.947168 3.520297 3.688663 16 O 2.854585 2.677271 2.902342 2.373671 1.450868 17 S 2.688965 1.890366 2.649747 3.024760 2.689293 18 H 4.536672 3.499866 2.131256 2.790546 4.257817 19 H 4.795718 4.614962 3.499601 2.130905 2.769053 6 7 8 9 10 6 C 0.000000 7 H 4.804486 0.000000 8 H 2.156880 4.506091 0.000000 9 H 3.361657 2.486851 2.458808 0.000000 10 C 4.157727 1.080139 4.328444 2.666452 0.000000 11 C 3.635939 4.096065 5.153307 4.661258 3.016769 12 H 2.213877 5.606894 4.338756 4.849307 4.680719 13 H 1.079709 5.805781 2.600318 4.319983 5.150198 14 H 4.536610 3.844469 5.796237 4.985967 2.810954 15 O 4.310688 3.617489 4.663957 2.952992 3.422090 16 O 2.381887 4.796272 3.847724 3.668932 4.100473 17 S 3.035509 3.952481 3.484449 2.496299 3.611611 18 H 4.854115 1.801792 5.276066 3.746922 1.080811 19 H 4.007750 5.175057 5.803023 5.587116 4.096509 11 12 13 14 15 11 C 0.000000 12 H 2.696928 0.000000 13 H 4.319375 2.496077 0.000000 14 H 1.082117 3.778701 5.264054 0.000000 15 O 4.392250 4.525154 5.325730 4.757217 0.000000 16 O 3.336804 2.020740 3.158667 4.233227 2.698973 17 S 4.167296 3.586401 3.993302 4.799342 1.455200 18 H 2.802301 5.001453 5.789165 2.223543 4.109573 19 H 1.081026 2.507041 4.490551 1.804438 5.100132 16 17 18 19 16 O 0.000000 17 S 1.696200 0.000000 18 H 4.690171 4.441178 0.000000 19 H 3.631307 4.791151 3.838607 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): 1.3384188 1.1464837 0.9687020 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 352.9256386997 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000662 -0.000002 0.000486 Rot= 1.000000 0.000089 0.000065 -0.000054 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) = -0.308124518838E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 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=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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 0.000955823 -0.000794738 -0.000117587 2 6 -0.000386768 -0.000547776 -0.000257179 3 6 -0.000313903 -0.000694081 -0.000491494 4 6 -0.000392410 -0.000773308 -0.000804804 5 6 -0.001018859 -0.001031671 -0.001165753 6 6 0.000631518 -0.001166373 -0.000610075 7 1 0.000089916 0.000103003 0.000187989 8 1 0.000213113 -0.000084637 0.000007446 9 1 0.000005388 -0.000047595 0.000000701 10 6 0.000737300 0.000483906 0.001560492 11 6 0.001231016 0.000809185 0.001133798 12 1 -0.000098092 -0.000094468 -0.000111686 13 1 0.000160702 -0.000153359 -0.000043460 14 1 0.000194227 0.000164360 0.000174717 15 8 0.002685953 0.002112953 -0.002965646 16 8 -0.001607777 -0.000435115 -0.000731995 17 16 -0.003306374 0.001987654 0.003862507 18 1 0.000093075 0.000059214 0.000232108 19 1 0.000126151 0.000102847 0.000139921 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862507 RMS 0.001112467 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009950702 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 = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56735 # 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 -0.153027 1.274915 1.573349 2 6 0 -0.418721 -0.152610 1.240036 3 6 0 0.803237 -0.829306 0.667933 4 6 0 1.450171 -0.030715 -0.402389 5 6 0 0.701838 1.268379 -0.680371 6 6 0 0.436736 2.005415 0.613581 7 1 0 0.676305 -2.637057 1.791973 8 1 0 -0.443895 1.644449 2.549368 9 1 0 -0.884669 -0.725840 2.060966 10 6 0 1.185773 -2.054135 1.038744 11 6 0 2.503289 -0.410211 -1.127190 12 1 0 1.145563 1.892077 -1.481581 13 1 0 0.701425 3.049719 0.685099 14 1 0 3.021931 -1.348180 -0.978408 15 8 0 -1.727764 -1.474075 -0.678671 16 8 0 -0.585483 0.885490 -1.224857 17 16 0 -1.574844 -0.091610 -0.249168 18 1 0 2.029228 -2.571336 0.603893 19 1 0 2.922025 0.182727 -1.928280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489805 0.000000 3 C 2.482331 1.509437 0.000000 4 C 2.859801 2.491020 1.483867 0.000000 5 C 2.410413 2.638717 2.495694 1.524770 0.000000 6 C 1.342611 2.404438 2.858832 2.490999 1.512552 7 H 4.004886 2.770594 2.132496 3.493867 4.622290 8 H 1.083407 2.223601 3.348820 3.886712 3.447513 9 H 2.185427 1.104367 2.190952 3.464505 3.742839 10 C 3.627777 2.496141 1.335680 2.498199 3.772088 11 C 4.145911 3.769385 2.507646 1.333570 2.502506 12 H 3.376362 3.746322 3.484756 2.225887 1.108074 13 H 2.160788 3.437673 3.880399 3.351467 2.244478 14 H 4.844838 4.264853 2.811099 2.130244 3.509706 15 O 3.886945 2.672322 2.938544 3.501270 3.663881 16 O 2.858081 2.679769 2.907185 2.379028 1.449229 17 S 2.685241 1.886285 2.653401 3.029505 2.686780 18 H 4.527221 3.499624 2.131156 2.793325 4.260834 19 H 4.786463 4.616412 3.500542 2.130787 2.768600 6 7 8 9 10 6 C 0.000000 7 H 4.795680 0.000000 8 H 2.157099 4.489965 0.000000 9 H 3.361664 2.482286 2.459896 0.000000 10 C 4.149911 1.080143 4.314780 2.663838 0.000000 11 C 3.624386 4.101003 5.140486 4.662855 3.021524 12 H 2.214720 5.607977 4.340074 4.850255 4.682547 13 H 1.079697 5.793550 2.600392 4.320133 5.138967 14 H 4.523744 3.852035 5.780396 4.988650 2.817579 15 O 4.296723 3.638153 4.668377 2.962479 3.431426 16 O 2.383070 4.806423 3.852381 3.671857 4.111281 17 S 3.031221 3.963991 3.482061 2.493052 3.623704 18 H 4.845903 1.801736 5.260613 3.744290 1.080745 19 H 3.994986 5.180224 5.789247 5.588425 4.101384 11 12 13 14 15 11 C 0.000000 12 H 2.696209 0.000000 13 H 4.301421 2.496376 0.000000 14 H 1.082086 3.777990 5.243426 0.000000 15 O 4.385748 4.497961 5.312772 4.760809 0.000000 16 O 3.350954 2.018823 3.160373 4.250112 2.677811 17 S 4.183730 3.585313 3.990264 4.820902 1.455702 18 H 2.809243 5.005210 5.776324 2.232767 4.118731 19 H 1.081046 2.505441 4.469950 1.804415 5.091862 16 17 18 19 16 O 0.000000 17 S 1.698684 0.000000 18 H 4.704326 4.457139 0.000000 19 H 3.645722 4.807963 3.846277 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): 1.3423033 1.1432606 0.9695782 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 352.9751000242 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000716 0.000020 0.000493 Rot= 1.000000 0.000126 0.000055 -0.000066 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) = -0.313605535582E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 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=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-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 0.000922405 -0.000506975 -0.000113465 2 6 -0.000131432 -0.000361353 -0.000075335 3 6 -0.000147428 -0.000582815 -0.000217913 4 6 -0.000302940 -0.000680732 -0.000609395 5 6 -0.000806426 -0.000846176 -0.000901696 6 6 0.000508153 -0.000803722 -0.000584094 7 1 0.000105281 0.000086299 0.000153660 8 1 0.000184029 -0.000052462 -0.000004795 9 1 0.000012771 -0.000020477 0.000012966 10 6 0.000713303 0.000364026 0.001228294 11 6 0.000907885 0.000591033 0.001063684 12 1 -0.000081337 -0.000090891 -0.000095890 13 1 0.000107774 -0.000098426 -0.000060486 14 1 0.000142432 0.000144786 0.000162765 15 8 0.001618833 0.001733945 -0.002605638 16 8 -0.001551165 -0.000038268 -0.000201544 17 16 -0.002374733 0.001052518 0.002573842 18 1 0.000078393 0.000039748 0.000154769 19 1 0.000094201 0.000069943 0.000120273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605638 RMS 0.000826982 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012709877 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 = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87172 # 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 -0.144636 1.270824 1.572073 2 6 0 -0.419312 -0.155674 1.239518 3 6 0 0.801962 -0.833427 0.666343 4 6 0 1.446234 -0.036101 -0.406674 5 6 0 0.694992 1.261111 -0.688188 6 6 0 0.441442 1.998937 0.608274 7 1 0 0.687809 -2.629894 1.809429 8 1 0 -0.425398 1.640638 2.550862 9 1 0 -0.883212 -0.727274 2.062824 10 6 0 1.192765 -2.051694 1.049587 11 6 0 2.511856 -0.405564 -1.118196 12 1 0 1.137286 1.882545 -1.492122 13 1 0 0.712504 3.041654 0.678655 14 1 0 3.039394 -1.337151 -0.960922 15 8 0 -1.719085 -1.464346 -0.696653 16 8 0 -0.596140 0.886206 -1.225262 17 16 0 -1.582120 -0.088248 -0.241122 18 1 0 2.038698 -2.568287 0.618917 19 1 0 2.932481 0.189572 -1.916673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490281 0.000000 3 C 2.478763 1.509765 0.000000 4 C 2.855584 2.490885 1.483974 0.000000 5 C 2.411192 2.639128 2.496654 1.525245 0.000000 6 C 1.342589 2.404520 2.855807 2.486183 1.513105 7 H 3.995611 2.769889 2.132363 3.494865 4.623641 8 H 1.083336 2.224050 3.343475 3.880912 3.448297 9 H 2.186030 1.104429 2.191173 3.464456 3.743323 10 C 3.619497 2.495949 1.335581 2.499511 3.773899 11 C 4.135792 3.770014 2.508263 1.333536 2.502741 12 H 3.377398 3.746891 3.485386 2.225949 1.108204 13 H 2.160723 3.437802 3.876133 3.344978 2.244749 14 H 4.832767 4.266201 2.812087 2.130277 3.510209 15 O 3.886793 2.674096 2.934534 3.484712 3.640872 16 O 2.859523 2.681776 2.913759 2.385797 1.447765 17 S 2.683489 1.883869 2.657561 3.033324 2.684376 18 H 4.518210 3.499666 2.131080 2.795499 4.263608 19 H 4.775887 4.616844 3.501087 2.130717 2.768344 6 7 8 9 10 6 C 0.000000 7 H 4.788481 0.000000 8 H 2.157182 4.475087 0.000000 9 H 3.361942 2.480379 2.460647 0.000000 10 C 4.143291 1.080119 4.301813 2.662784 0.000000 11 C 3.612332 4.104361 5.126050 4.663569 3.024735 12 H 2.215718 5.609312 4.341222 4.850898 4.684186 13 H 1.079670 5.783228 2.600543 4.320539 5.129370 14 H 4.510123 3.856939 5.762346 4.990173 2.821835 15 O 4.285445 3.664981 4.675564 2.976016 3.445751 16 O 2.382562 4.818800 3.854534 3.673859 4.123879 17 S 3.028633 3.977098 3.481699 2.490982 3.636075 18 H 4.838479 1.801669 5.245877 3.743228 1.080715 19 H 3.981762 5.183799 5.774063 5.588964 4.104702 11 12 13 14 15 11 C 0.000000 12 H 2.695313 0.000000 13 H 4.283650 2.497247 0.000000 14 H 1.082074 3.777119 5.222697 0.000000 15 O 4.381733 4.471388 5.301710 4.767509 0.000000 16 O 3.367458 2.017095 3.159653 4.269695 2.658106 17 S 4.198880 3.583880 3.988430 4.841102 1.455992 18 H 2.814038 5.007888 5.764876 2.238969 4.131627 19 H 1.081054 2.503822 4.449538 1.804376 5.085367 16 17 18 19 16 O 0.000000 17 S 1.700074 0.000000 18 H 4.719840 4.472201 0.000000 19 H 3.662583 4.823513 3.851474 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): 1.3459691 1.1396252 0.9698361 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 352.9923329798 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000764 0.000033 0.000501 Rot= 1.000000 0.000152 0.000050 -0.000071 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) = -0.317755090844E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9991 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=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-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 0.000757554 -0.000325750 -0.000136277 2 6 -0.000027079 -0.000244540 -0.000033059 3 6 -0.000048412 -0.000461008 -0.000078131 4 6 -0.000197449 -0.000534952 -0.000449404 5 6 -0.000589484 -0.000622350 -0.000667511 6 6 0.000433530 -0.000539504 -0.000479949 7 1 0.000098061 0.000071693 0.000112251 8 1 0.000143246 -0.000035956 -0.000016101 9 1 0.000013071 -0.000006676 0.000013179 10 6 0.000627323 0.000303305 0.000928275 11 6 0.000612318 0.000408180 0.000911510 12 1 -0.000063299 -0.000076241 -0.000074556 13 1 0.000079376 -0.000066576 -0.000053915 14 1 0.000089551 0.000123405 0.000138299 15 8 0.000841536 0.001334222 -0.002068266 16 8 -0.001284456 0.000199235 0.000070692 17 16 -0.001618414 0.000396966 0.001678864 18 1 0.000065890 0.000033583 0.000108309 19 1 0.000067139 0.000042964 0.000095790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068266 RMS 0.000597181 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017042186 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 = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17633 # 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 -0.135720 1.267097 1.570189 2 6 0 -0.419344 -0.158640 1.239003 3 6 0 0.801234 -0.837516 0.665401 4 6 0 1.442187 -0.041486 -0.410713 5 6 0 0.688412 1.254027 -0.695960 6 6 0 0.446984 1.993011 0.602689 7 1 0 0.701480 -2.622483 1.827580 8 1 0 -0.406743 1.637291 2.551506 9 1 0 -0.881459 -0.727933 2.064933 10 6 0 1.201079 -2.048884 1.060799 11 6 0 2.520164 -0.401312 -1.108355 12 1 0 1.129133 1.872475 -1.503188 13 1 0 0.724113 3.034173 0.671694 14 1 0 3.056328 -1.326295 -0.941551 15 8 0 -1.713531 -1.454721 -0.715590 16 8 0 -0.607707 0.888665 -1.223992 17 16 0 -1.588890 -0.086194 -0.233953 18 1 0 2.049522 -2.564382 0.633793 19 1 0 2.942905 0.195310 -1.904597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490923 0.000000 3 C 2.475059 1.509869 0.000000 4 C 2.850641 2.490098 1.484084 0.000000 5 C 2.411389 2.639476 2.498115 1.525744 0.000000 6 C 1.342591 2.405207 2.853297 2.481247 1.513563 7 H 3.986977 2.770053 2.132304 3.495733 4.625554 8 H 1.083272 2.224452 3.337853 3.874477 3.448520 9 H 2.186560 1.104448 2.191382 3.464010 3.743687 10 C 3.611404 2.496107 1.335526 2.500625 3.776009 11 C 4.124549 3.769574 2.508227 1.333496 2.503104 12 H 3.378163 3.747375 3.486308 2.225927 1.108301 13 H 2.160824 3.438515 3.872461 3.338699 2.245144 14 H 4.819096 4.265974 2.811876 2.130252 3.510755 15 O 3.888774 2.678652 2.934641 3.471129 3.620363 16 O 2.858922 2.683035 2.921407 2.393463 1.446455 17 S 2.682914 1.882203 2.661957 3.036556 2.682489 18 H 4.509141 3.499882 2.131030 2.797294 4.266276 19 H 4.764536 4.616517 3.501196 2.130708 2.768470 6 7 8 9 10 6 C 0.000000 7 H 4.782040 0.000000 8 H 2.157145 4.460706 0.000000 9 H 3.362507 2.480193 2.460973 0.000000 10 C 4.137080 1.080078 4.288960 2.662736 0.000000 11 C 3.599795 4.106206 5.110505 4.663419 3.026500 12 H 2.216884 5.610843 4.342208 4.851401 4.685751 13 H 1.079621 5.773590 2.600732 4.321159 5.120192 14 H 4.495680 3.859210 5.742573 4.990306 2.823737 15 O 4.276977 3.696438 4.684244 2.991968 3.464612 16 O 2.380906 4.832621 3.854246 3.674964 4.137773 17 S 3.027844 3.991050 3.482334 2.489411 3.648625 18 H 4.831038 1.801588 5.231148 3.743175 1.080707 19 H 3.968354 5.185855 5.758151 5.588856 4.106572 11 12 13 14 15 11 C 0.000000 12 H 2.694619 0.000000 13 H 4.265785 2.498738 0.000000 14 H 1.082076 3.776460 5.201486 0.000000 15 O 4.380423 4.446491 5.293092 4.776934 0.000000 16 O 3.385407 2.015550 3.157621 4.290800 2.640602 17 S 4.212861 3.582595 3.988341 4.859691 1.456151 18 H 2.816994 5.009941 5.753431 2.242371 4.148825 19 H 1.081050 2.502755 4.429386 1.804329 5.081214 16 17 18 19 16 O 0.000000 17 S 1.700955 0.000000 18 H 4.736640 4.486919 0.000000 19 H 3.681142 4.838126 3.854538 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): 1.3496093 1.1356017 0.9695002 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 352.9828804956 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000807 0.000042 0.000514 Rot= 1.000000 0.000170 0.000049 -0.000074 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) = -0.320724275211E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 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=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-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 0.000527139 -0.000212533 -0.000127248 2 6 0.000001688 -0.000164126 -0.000038135 3 6 0.000012142 -0.000345003 -0.000015129 4 6 -0.000079742 -0.000383599 -0.000324795 5 6 -0.000384308 -0.000409165 -0.000441686 6 6 0.000347762 -0.000351961 -0.000333092 7 1 0.000079231 0.000060164 0.000072116 8 1 0.000097128 -0.000026742 -0.000020971 9 1 0.000009757 -0.000001914 0.000007083 10 6 0.000494925 0.000276257 0.000652198 11 6 0.000357929 0.000261838 0.000682752 12 1 -0.000046067 -0.000056266 -0.000049251 13 1 0.000058215 -0.000047116 -0.000037638 14 1 0.000042212 0.000099856 0.000101158 15 8 0.000329919 0.000951841 -0.001421518 16 8 -0.000902304 0.000261182 0.000171993 17 16 -0.001040063 0.000031686 0.000977589 18 1 0.000051099 0.000031855 0.000075606 19 1 0.000043338 0.000023748 0.000068968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421518 RMS 0.000399264 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024200191 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 = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 5.48111 # 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 -0.126856 1.263222 1.567842 2 6 0 -0.419280 -0.161837 1.237982 3 6 0 0.801047 -0.841453 0.664750 4 6 0 1.438320 -0.046799 -0.414713 5 6 0 0.682335 1.247213 -0.703440 6 6 0 0.453437 1.987162 0.597390 7 1 0 0.717469 -2.614117 1.846842 8 1 0 -0.388835 1.633618 2.551468 9 1 0 -0.879834 -0.728660 2.066488 10 6 0 1.211132 -2.045120 1.072883 11 6 0 2.528194 -0.397408 -1.098351 12 1 0 1.121272 1.862446 -1.514179 13 1 0 0.736941 3.026603 0.665391 14 1 0 3.072427 -1.315820 -0.921602 15 8 0 -1.711290 -1.445256 -0.734635 16 8 0 -0.619441 0.892375 -1.221496 17 16 0 -1.595424 -0.085016 -0.227784 18 1 0 2.062706 -2.558777 0.649901 19 1 0 2.953261 0.200244 -1.892562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491681 0.000000 3 C 2.471081 1.509858 0.000000 4 C 2.845427 2.489038 1.484194 0.000000 5 C 2.411176 2.639715 2.499713 1.526219 0.000000 6 C 1.342612 2.406281 2.850691 2.476155 1.513961 7 H 3.978000 2.770666 2.132290 3.496480 4.627639 8 H 1.083210 2.224821 3.331891 3.867883 3.448353 9 H 2.187057 1.104455 2.191564 3.463398 3.743922 10 C 3.602822 2.496449 1.335499 2.501568 3.778149 11 C 4.112855 3.768495 2.507736 1.333460 2.503583 12 H 3.378720 3.747721 3.487313 2.225884 1.108366 13 H 2.161036 3.439601 3.868588 3.332320 2.245642 14 H 4.804603 4.264681 2.810819 2.130178 3.511307 15 O 3.892002 2.684710 2.938484 3.460935 3.602750 16 O 2.856672 2.683367 2.929483 2.401526 1.445307 17 S 2.683042 1.880874 2.666813 3.039738 2.681282 18 H 4.499386 3.500202 2.131010 2.798802 4.268784 19 H 4.753046 4.615782 3.501001 2.130755 2.768982 6 7 8 9 10 6 C 0.000000 7 H 4.775208 0.000000 8 H 2.157043 4.445634 0.000000 9 H 3.363265 2.480841 2.461024 0.000000 10 C 4.130315 1.080033 4.275421 2.663167 0.000000 11 C 3.586967 4.106907 5.094635 4.662681 3.027188 12 H 2.218171 5.612409 4.343072 4.851745 4.687221 13 H 1.079554 5.763153 2.600974 4.321925 5.110116 14 H 4.480641 3.859492 5.722039 4.989369 2.823875 15 O 4.271045 3.732174 4.693274 3.008508 3.488196 16 O 2.378649 4.847423 3.851996 3.675105 4.152596 17 S 3.028641 4.006233 3.483361 2.487978 3.662036 18 H 4.822662 1.801497 5.215571 3.743606 1.080710 19 H 3.955005 5.186765 5.742262 5.588341 4.107376 11 12 13 14 15 11 C 0.000000 12 H 2.694305 0.000000 13 H 4.247732 2.500700 0.000000 14 H 1.082086 3.776179 5.179738 0.000000 15 O 4.382180 4.424024 5.286911 4.789119 0.000000 16 O 3.403867 2.014145 3.155161 4.312303 2.625584 17 S 4.226074 3.581600 3.989971 4.876997 1.456219 18 H 2.818613 5.011661 5.740589 2.243680 4.171320 19 H 1.081037 2.502453 4.409479 1.804276 5.080010 16 17 18 19 16 O 0.000000 17 S 1.701558 0.000000 18 H 4.754628 4.502415 0.000000 19 H 3.700483 4.852154 3.856086 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): 1.3534452 1.1309997 0.9686134 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 352.9494572122 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000854 0.000051 0.000539 Rot= 1.000000 0.000181 0.000050 -0.000081 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) = -0.322590678763E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9991 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=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-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 0.000278828 -0.000136743 -0.000079881 2 6 -0.000000775 -0.000104033 -0.000046837 3 6 0.000053666 -0.000254753 0.000019307 4 6 0.000032133 -0.000242096 -0.000215116 5 6 -0.000200902 -0.000217456 -0.000224600 6 6 0.000219269 -0.000207180 -0.000174757 7 1 0.000054582 0.000050575 0.000033176 8 1 0.000052044 -0.000021097 -0.000019663 9 1 0.000004462 -0.000002452 -0.000000485 10 6 0.000324095 0.000258151 0.000387424 11 6 0.000131191 0.000143130 0.000405198 12 1 -0.000028687 -0.000033848 -0.000022431 13 1 0.000034657 -0.000033166 -0.000019612 14 1 0.000002248 0.000074351 0.000055812 15 8 0.000026934 0.000596350 -0.000742649 16 8 -0.000469458 0.000193630 0.000147419 17 16 -0.000565760 -0.000105180 0.000408859 18 1 0.000031681 0.000031185 0.000048235 19 1 0.000019791 0.000010633 0.000040599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742649 RMS 0.000221220 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039973031 at pt 73 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78578 # 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 -0.119205 1.258020 1.565637 2 6 0 -0.419633 -0.166197 1.235734 3 6 0 0.801947 -0.845117 0.664413 4 6 0 1.435112 -0.052010 -0.418747 5 6 0 0.677357 1.240922 -0.709744 6 6 0 0.460071 1.980702 0.593598 7 1 0 0.738065 -2.603318 1.869180 8 1 0 -0.373533 1.627798 2.551421 9 1 0 -0.879242 -0.731417 2.065879 10 6 0 1.225033 -2.039067 1.087600 11 6 0 2.535106 -0.394325 -1.090180 12 1 0 1.114669 1.853696 -1.523272 13 1 0 0.750124 3.018249 0.661764 14 1 0 3.086276 -1.306858 -0.904716 15 8 0 -1.714276 -1.435735 -0.752619 16 8 0 -0.629679 0.896506 -1.218784 17 16 0 -1.601782 -0.083809 -0.223405 18 1 0 2.081578 -2.549213 0.670401 19 1 0 2.962050 0.204217 -1.882692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492477 0.000000 3 C 2.466559 1.509833 0.000000 4 C 2.840750 2.488057 1.484302 0.000000 5 C 2.410842 2.639745 2.501077 1.526612 0.000000 6 C 1.342642 2.407362 2.847305 2.471330 1.514328 7 H 3.966987 2.771476 2.132327 3.497093 4.629548 8 H 1.083139 2.225214 3.325337 3.861976 3.448078 9 H 2.187638 1.104471 2.191673 3.462831 3.743955 10 C 3.592531 2.496900 1.335517 2.502321 3.780043 11 C 4.102313 3.767280 2.507119 1.333412 2.503996 12 H 3.379146 3.747821 3.488173 2.225842 1.108405 13 H 2.161278 3.440707 3.863714 3.326140 2.246156 14 H 4.791279 4.263101 2.809542 2.130058 3.511707 15 O 3.895495 2.690980 2.947574 3.456127 3.589741 16 O 2.853818 2.682931 2.937556 2.408963 1.444329 17 S 2.683134 1.879721 2.673149 3.043336 2.680655 18 H 4.487752 3.500631 2.131064 2.800032 4.271037 19 H 4.742952 4.614928 3.500698 2.130803 2.769546 6 7 8 9 10 6 C 0.000000 7 H 4.766302 0.000000 8 H 2.156967 4.427579 0.000000 9 H 3.364069 2.481609 2.461177 0.000000 10 C 4.121620 1.079993 4.259588 2.663635 0.000000 11 C 3.575141 4.106923 5.080396 4.661771 3.027242 12 H 2.219407 5.613870 4.343834 4.851855 4.688543 13 H 1.079481 5.749784 2.601300 4.322773 5.097383 14 H 4.466537 3.858679 5.703277 4.988075 2.823062 15 O 4.267567 3.775058 4.701012 3.022792 3.519937 16 O 2.376503 4.863642 3.849006 3.674429 4.168567 17 S 3.030006 4.025137 3.483942 2.486419 3.678675 18 H 4.811997 1.801396 5.197425 3.744088 1.080728 19 H 3.943071 5.186994 5.728355 5.587678 4.107577 11 12 13 14 15 11 C 0.000000 12 H 2.694218 0.000000 13 H 4.230973 2.502690 0.000000 14 H 1.082082 3.776102 5.159265 0.000000 15 O 4.388135 4.406495 5.283154 4.804690 0.000000 16 O 3.420328 2.012877 3.153111 4.331486 2.614003 17 S 4.238108 3.580878 3.992211 4.892640 1.456169 18 H 2.819374 5.013254 5.724462 2.243626 4.203966 19 H 1.081022 2.502554 4.391542 1.804222 5.082768 16 17 18 19 16 O 0.000000 17 S 1.701994 0.000000 18 H 4.774192 4.521531 0.000000 19 H 3.717600 4.864643 3.856797 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): 1.3576122 1.1251714 0.9672420 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 352.8828014092 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000901 0.000048 0.000589 Rot= 1.000000 0.000182 0.000045 -0.000106 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) = -0.323430582291E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9991 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=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-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 0.000049293 -0.000064962 -0.000012816 2 6 -0.000001001 -0.000053555 -0.000031228 3 6 0.000095567 -0.000227499 0.000067035 4 6 0.000092008 -0.000109455 -0.000090669 5 6 -0.000048973 -0.000050778 -0.000033319 6 6 0.000051663 -0.000073256 -0.000034793 7 1 0.000026043 0.000043748 -0.000007595 8 1 0.000012086 -0.000014240 -0.000013278 9 1 -0.000000415 -0.000004394 -0.000004250 10 6 0.000103281 0.000251685 0.000108057 11 6 -0.000051793 0.000032093 0.000110947 12 1 -0.000009867 -0.000010487 0.000000108 13 1 0.000006599 -0.000019045 -0.000004815 14 1 -0.000023632 0.000040513 0.000010191 15 8 -0.000087850 0.000265606 -0.000146725 16 8 -0.000065697 0.000058519 0.000045457 17 16 -0.000145618 -0.000099158 0.000005153 18 1 -0.000000030 0.000034368 0.000021586 19 1 -0.000001665 0.000000297 0.000010953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265606 RMS 0.000080605 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103966645 at pt 149 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 = 0.30109 NET REACTION COORDINATE UP TO THIS POINT = 6.08687 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001282 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 -0.170173 1.276828 1.604860 2 6 0 -0.209457 -0.097053 1.488620 3 6 0 0.824360 -0.802009 0.699095 4 6 0 1.468708 0.003350 -0.372157 5 6 0 0.975731 1.399076 -0.506379 6 6 0 0.446361 2.054427 0.590520 7 1 0 0.695095 -2.654761 1.752160 8 1 0 -0.710759 1.784717 2.404323 9 1 0 -0.767408 -0.702309 2.203974 10 6 0 1.163604 -2.070587 0.973780 11 6 0 2.452272 -0.449842 -1.162092 12 1 0 1.260269 1.942837 -1.408649 13 1 0 0.364112 3.136107 0.613335 14 1 0 2.866823 -1.445687 -1.086770 15 8 0 -1.837975 -1.513798 -0.615152 16 8 0 -0.765980 0.806032 -1.205539 17 16 0 -1.575661 -0.126128 -0.427553 18 1 0 1.924471 -2.616607 0.436322 19 1 0 2.910868 0.141894 -1.941370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379349 0.000000 3 C 2.476100 1.479557 0.000000 4 C 2.866404 2.507750 1.487067 0.000000 5 C 2.405280 2.760995 2.514131 1.486302 0.000000 6 C 1.419035 2.421889 2.883383 2.485731 1.383078 7 H 4.028371 2.725717 2.135028 3.489521 4.649016 8 H 1.090562 2.151947 3.457679 3.953756 3.386023 9 H 2.152350 1.090585 2.192790 3.483478 3.847124 10 C 3.658197 2.458697 1.341576 2.491155 3.776867 11 C 4.185048 3.773001 2.497626 1.340440 2.455327 12 H 3.401612 3.836067 3.488091 2.208930 1.091205 13 H 2.173822 3.398298 3.965847 3.464894 2.155253 14 H 4.886748 4.232605 2.788420 2.136611 3.464933 15 O 3.936700 3.014148 3.053181 3.646222 4.051370 16 O 2.911182 2.895475 2.956791 2.516477 1.968269 17 S 2.841547 2.353525 2.736102 3.047624 2.973560 18 H 4.572948 3.465419 2.138237 2.779485 4.232553 19 H 4.832871 4.643098 3.495214 2.135755 2.717437 6 7 8 9 10 6 C 0.000000 7 H 4.856720 0.000000 8 H 2.168306 4.702202 0.000000 9 H 3.417025 2.480951 2.495725 0.000000 10 C 4.204410 1.080108 4.519187 2.667277 0.000000 11 C 3.656049 4.054898 5.264725 4.664813 2.974799 12 H 2.161383 5.607855 4.295195 4.915212 4.668285 13 H 1.085042 5.911059 2.487818 4.306264 5.280035 14 H 4.574138 3.773299 5.951666 4.958754 2.745418 15 O 4.405004 3.649986 4.611729 3.122835 3.441539 16 O 2.500818 4.781194 3.740585 3.728254 4.092391 17 S 3.143226 4.037507 3.524047 2.812507 3.639811 18 H 4.901750 1.801180 5.494463 3.746378 1.079777 19 H 4.017717 5.135474 5.890679 5.605914 4.055380 11 12 13 14 15 11 C 0.000000 12 H 2.684507 0.000000 13 H 4.513489 2.513048 0.000000 14 H 1.081311 3.763870 5.490606 0.000000 15 O 4.453915 4.709254 5.289611 4.728867 0.000000 16 O 3.454889 2.332223 3.164595 4.275700 2.622850 17 S 4.107138 3.644950 3.935524 4.680968 1.424650 18 H 2.743787 4.963226 5.963202 2.139834 4.059284 19 H 1.080619 2.500333 4.688049 1.803523 5.201123 16 17 18 19 16 O 0.000000 17 S 1.459372 0.000000 18 H 4.652816 4.381745 0.000000 19 H 3.808115 4.742617 3.773026 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): 1.2931101 1.0958781 0.9333752 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 349.2219629017 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= -0.010001 0.000688 -0.005709 Rot= 1.000000 -0.000135 -0.000190 -0.000392 Ang= -0.05 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) = 0.917645026556E-02 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0003 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-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 -0.000120708 0.000055787 0.000395786 2 6 0.002213336 -0.000033483 0.002514222 3 6 0.000184797 0.000199824 0.000164969 4 6 0.000422064 0.000423245 0.000262412 5 6 0.004093825 0.001290296 0.001783671 6 6 0.000357197 0.000390588 0.000034682 7 1 0.000015088 0.000008700 0.000004751 8 1 -0.000107799 0.000003875 -0.000158882 9 1 0.000141227 -0.000001256 0.000143650 10 6 -0.000130017 0.000053606 -0.000194807 11 6 -0.000223907 -0.000200885 -0.000056930 12 1 0.000369044 0.000109819 0.000152685 13 1 -0.000175909 -0.000068977 -0.000055173 14 1 -0.000114970 -0.000046898 -0.000090464 15 8 -0.000602610 -0.000220454 0.000127548 16 8 -0.004020087 -0.000944060 -0.002280582 17 16 -0.002276835 -0.000998343 -0.002721900 18 1 -0.000055339 -0.000014921 -0.000063736 19 1 0.000031602 -0.000006462 0.000038097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093825 RMS 0.001112560 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 = 0.000006850 at pt 18 Maximum DWI gradient std dev = 0.039658012 at pt 21 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 = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # 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 -0.171173 1.274538 1.607495 2 6 0 -0.196187 -0.094817 1.503675 3 6 0 0.825861 -0.800685 0.700087 4 6 0 1.470998 0.005627 -0.370186 5 6 0 0.999295 1.408130 -0.493786 6 6 0 0.449589 2.055872 0.588381 7 1 0 0.695940 -2.654458 1.752047 8 1 0 -0.721153 1.787561 2.397054 9 1 0 -0.758420 -0.702701 2.213526 10 6 0 1.162938 -2.070524 0.972482 11 6 0 2.451212 -0.451297 -1.162722 12 1 0 1.282033 1.948708 -1.398093 13 1 0 0.351259 3.136612 0.609962 14 1 0 2.859103 -1.450050 -1.092953 15 8 0 -1.840768 -1.515087 -0.614602 16 8 0 -0.784699 0.800704 -1.214812 17 16 0 -1.580303 -0.127656 -0.434150 18 1 0 1.920636 -2.617869 0.431595 19 1 0 2.913031 0.141199 -1.939517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373512 0.000000 3 C 2.474675 1.479387 0.000000 4 C 2.866720 2.510169 1.487221 0.000000 5 C 2.408988 2.770898 2.516798 1.484855 0.000000 6 C 1.426332 2.424923 2.883398 2.483069 1.375802 7 H 4.026138 2.722011 2.135409 3.490078 4.651925 8 H 1.090446 2.148734 3.460053 3.954545 3.385389 9 H 2.149792 1.090650 2.193181 3.485341 3.856774 10 C 3.656848 2.456178 1.341757 2.491599 3.778591 11 C 4.186826 3.774318 2.496777 1.340788 2.452143 12 H 3.405859 3.844657 3.488498 2.206324 1.090843 13 H 2.176081 3.397139 3.966822 3.466637 2.150781 14 H 4.888596 4.232485 2.787605 2.137340 3.462236 15 O 3.937927 3.034620 3.057726 3.652411 4.077468 16 O 2.926833 2.922067 2.970722 2.536476 2.017791 17 S 2.849580 2.381601 2.743918 3.054880 3.002752 18 H 4.572662 3.463537 2.138405 2.779884 4.232477 19 H 4.835087 4.645267 3.494414 2.135565 2.712496 6 7 8 9 10 6 C 0.000000 7 H 4.858191 0.000000 8 H 2.171158 4.706985 0.000000 9 H 3.422003 2.477394 2.497293 0.000000 10 C 4.205181 1.080180 4.523718 2.665098 0.000000 11 C 3.654963 4.053490 5.267674 4.665190 2.973322 12 H 2.156508 5.608567 4.294399 4.923130 4.667766 13 H 1.085418 5.912669 2.482681 4.306173 5.282472 14 H 4.574291 3.771459 5.956551 4.957601 2.743717 15 O 4.409609 3.651586 4.607721 3.135245 3.442324 16 O 2.520004 4.788808 3.744796 3.743583 4.101402 17 S 3.151797 4.042953 3.524473 2.831317 3.643999 18 H 4.902287 1.801337 5.499989 3.744394 1.079931 19 H 4.015568 5.134086 5.892677 5.607092 4.053922 11 12 13 14 15 11 C 0.000000 12 H 2.680000 0.000000 13 H 4.519436 2.511920 0.000000 14 H 1.081088 3.759231 5.497879 0.000000 15 O 4.455691 4.729019 5.286099 4.724599 0.000000 16 O 3.470063 2.371263 3.174377 4.284628 2.615037 17 S 4.109584 3.665166 3.934024 4.678790 1.423155 18 H 2.741787 4.960765 5.967311 2.137467 4.056947 19 H 1.080619 2.494069 4.694146 1.803234 5.205505 16 17 18 19 16 O 0.000000 17 S 1.450610 0.000000 18 H 4.660057 4.382608 0.000000 19 H 3.825356 4.746415 3.770872 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): 1.2900511 1.0894162 0.9297231 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 348.8262611045 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= -0.000012 0.000031 -0.000004 Rot= 1.000000 -0.000009 0.000028 0.000006 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) = 0.827797233990E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-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 -0.000167015 -0.000110099 0.000587422 2 6 0.003547420 0.000276638 0.003936192 3 6 0.000457152 0.000385183 0.000372781 4 6 0.000790294 0.000663101 0.000567804 5 6 0.006250031 0.002117012 0.003074147 6 6 0.000614636 0.000482239 -0.000071435 7 1 0.000022091 0.000009516 -0.000003400 8 1 -0.000193699 0.000033090 -0.000194347 9 1 0.000244699 -0.000004352 0.000249765 10 6 -0.000189224 0.000032333 -0.000381240 11 6 -0.000337182 -0.000402668 -0.000157457 12 1 0.000584749 0.000175571 0.000251436 13 1 -0.000263987 -0.000050251 -0.000076307 14 1 -0.000196826 -0.000087418 -0.000151610 15 8 -0.001041235 -0.000500776 0.000230814 16 8 -0.006454891 -0.001536482 -0.003603586 17 16 -0.003617417 -0.001433081 -0.004566901 18 1 -0.000101291 -0.000028856 -0.000113522 19 1 0.000051694 -0.000020700 0.000049447 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454891 RMS 0.001775685 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 = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025501492 at pt 25 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 = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.60999 # 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 -0.172033 1.273011 1.610006 2 6 0 -0.182743 -0.092698 1.518457 3 6 0 0.827993 -0.799101 0.701634 4 6 0 1.474062 0.008079 -0.367671 5 6 0 1.022287 1.416593 -0.481388 6 6 0 0.452437 2.057426 0.587049 7 1 0 0.696788 -2.654264 1.751642 8 1 0 -0.730807 1.790173 2.390495 9 1 0 -0.747299 -0.702697 2.224733 10 6 0 1.162256 -2.070537 0.970918 11 6 0 2.450056 -0.452998 -1.163512 12 1 0 1.306861 1.955568 -1.385820 13 1 0 0.339697 3.137153 0.606940 14 1 0 2.850353 -1.455023 -1.099897 15 8 0 -1.843858 -1.516813 -0.613918 16 8 0 -0.803097 0.796220 -1.224879 17 16 0 -1.585379 -0.129483 -0.440826 18 1 0 1.916091 -2.619462 0.426007 19 1 0 2.915339 0.140117 -1.937766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368817 0.000000 3 C 2.473629 1.479119 0.000000 4 C 2.867209 2.512497 1.487400 0.000000 5 C 2.412663 2.780187 2.519244 1.483557 0.000000 6 C 1.432379 2.427759 2.883387 2.480933 1.370019 7 H 4.024724 2.718377 2.135734 3.490518 4.654487 8 H 1.090343 2.146166 3.462145 3.955349 3.385353 9 H 2.147613 1.090709 2.193324 3.487148 3.865994 10 C 3.656238 2.453705 1.341937 2.491925 3.780061 11 C 4.188897 3.775501 2.495926 1.341089 2.449324 12 H 3.409983 3.853459 3.489266 2.203927 1.090630 13 H 2.177851 3.396432 3.967556 3.468105 2.147257 14 H 4.890865 4.232184 2.786698 2.137990 3.459849 15 O 3.940045 3.055230 3.063424 3.659852 4.103318 16 O 2.943151 2.949730 2.986126 2.557620 2.066317 17 S 2.858399 2.409882 2.752811 3.063405 3.031817 18 H 4.573124 3.461660 2.138607 2.780160 4.232256 19 H 4.837562 4.647343 3.493648 2.135395 2.708150 6 7 8 9 10 6 C 0.000000 7 H 4.859631 0.000000 8 H 2.173456 4.711601 0.000000 9 H 3.426318 2.473423 2.498429 0.000000 10 C 4.206101 1.080244 4.528130 2.662600 0.000000 11 C 3.654747 4.051869 5.270737 4.665365 2.971642 12 H 2.152354 5.609493 4.294183 4.931738 4.667403 13 H 1.085779 5.914252 2.478186 4.306189 5.284801 14 H 4.575269 3.769256 5.961446 4.956032 2.741680 15 O 4.414802 3.653020 4.604512 3.150106 3.443114 16 O 2.539702 4.797413 3.750212 3.761607 4.111257 17 S 3.160980 4.048423 3.525868 2.852396 3.648316 18 H 4.903213 1.801449 5.505467 3.742065 1.080053 19 H 4.014555 5.132472 5.894990 5.608177 4.052251 11 12 13 14 15 11 C 0.000000 12 H 2.675351 0.000000 13 H 4.525185 2.510506 0.000000 14 H 1.080897 3.754497 5.504977 0.000000 15 O 4.457740 4.751872 5.283730 4.719704 0.000000 16 O 3.485299 2.412864 3.184573 4.293182 2.608942 17 S 4.112380 3.688564 3.933782 4.676232 1.421780 18 H 2.739572 4.958303 5.971296 2.134747 4.053948 19 H 1.080622 2.487510 4.700179 1.802975 5.210369 16 17 18 19 16 O 0.000000 17 S 1.443478 0.000000 18 H 4.667578 4.383114 0.000000 19 H 3.842583 4.750787 3.768447 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): 1.2867153 1.0826579 0.9257828 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 348.4043944853 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000048 0.000031 0.000023 Rot= 1.000000 -0.000018 0.000020 0.000019 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) = 0.707690825300E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 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=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.05D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 -0.000178245 -0.000042971 0.000679713 2 6 0.004267596 0.000443960 0.004576813 3 6 0.000787777 0.000548818 0.000632644 4 6 0.001189416 0.000827218 0.000880382 5 6 0.007169133 0.002407566 0.003707675 6 6 0.000674999 0.000560737 0.000026846 7 1 0.000024672 0.000006020 -0.000015656 8 1 -0.000219824 0.000042519 -0.000192821 9 1 0.000344224 0.000004989 0.000337127 10 6 -0.000224055 -0.000003119 -0.000551969 11 6 -0.000419607 -0.000577473 -0.000255705 12 1 0.000750918 0.000220955 0.000349294 13 1 -0.000276386 -0.000037277 -0.000078457 14 1 -0.000261780 -0.000120970 -0.000199603 15 8 -0.001375301 -0.000812629 0.000334618 16 8 -0.007568358 -0.001533239 -0.004559966 17 16 -0.004607664 -0.001854002 -0.005562812 18 1 -0.000141210 -0.000043218 -0.000159157 19 1 0.000063694 -0.000037884 0.000051035 ------------------------------------------------------------------- Cartesian Forces: Max 0.007568358 RMS 0.002122175 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 = 0.000003914 at pt 67 Maximum DWI gradient std dev = 0.014400988 at pt 25 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 = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91501 # 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 -0.172770 1.272211 1.612406 2 6 0 -0.169167 -0.090580 1.532843 3 6 0 0.830907 -0.797224 0.703836 4 6 0 1.478004 0.010704 -0.364515 5 6 0 1.044459 1.424423 -0.469136 6 6 0 0.454917 2.059081 0.586482 7 1 0 0.697548 -2.654285 1.750780 8 1 0 -0.739617 1.792537 2.384790 9 1 0 -0.733996 -0.702228 2.237539 10 6 0 1.161552 -2.070656 0.969038 11 6 0 2.448782 -0.454985 -1.164497 12 1 0 1.334456 1.963279 -1.371780 13 1 0 0.329656 3.137785 0.604360 14 1 0 2.840531 -1.460625 -1.107598 15 8 0 -1.847275 -1.519003 -0.613066 16 8 0 -0.821115 0.792585 -1.235681 17 16 0 -1.590873 -0.131587 -0.447626 18 1 0 1.910788 -2.621405 0.419449 19 1 0 2.917658 0.138517 -1.936286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365116 0.000000 3 C 2.472939 1.478765 0.000000 4 C 2.867869 2.514637 1.487567 0.000000 5 C 2.416119 2.788555 2.521345 1.482399 0.000000 6 C 1.437245 2.430251 2.883335 2.479305 1.365533 7 H 4.024173 2.715009 2.136013 3.490809 4.656633 8 H 1.090243 2.144145 3.463959 3.956191 3.385753 9 H 2.145734 1.090753 2.193214 3.488825 3.874484 10 C 3.656378 2.451406 1.342121 2.492100 3.781220 11 C 4.191293 3.776519 2.495058 1.341360 2.447003 12 H 3.413894 3.862130 3.490289 2.201758 1.090519 13 H 2.179210 3.396063 3.968053 3.469303 2.144515 14 H 4.893547 4.231694 2.785675 2.138565 3.457891 15 O 3.943040 3.075933 3.070481 3.668687 4.128752 16 O 2.960066 2.978210 3.003064 2.579964 2.113570 17 S 2.867995 2.438274 2.762961 3.073297 3.060490 18 H 4.574342 3.459904 2.138844 2.780269 4.231882 19 H 4.840375 4.649283 3.492905 2.135276 2.704618 6 7 8 9 10 6 C 0.000000 7 H 4.861098 0.000000 8 H 2.175285 4.716104 0.000000 9 H 3.429916 2.469166 2.499113 0.000000 10 C 4.207185 1.080298 4.532445 2.659848 0.000000 11 C 3.655401 4.050011 5.273962 4.665303 2.969735 12 H 2.148850 5.610519 4.294501 4.940708 4.667114 13 H 1.086100 5.915885 2.474463 4.306313 5.287050 14 H 4.577051 3.766633 5.966347 4.954024 2.739256 15 O 4.420598 3.654142 4.602211 3.167406 3.443896 16 O 2.559794 4.806891 3.756907 3.782236 4.121881 17 S 3.170751 4.053870 3.528381 2.875757 3.652775 18 H 4.904529 1.801520 5.510907 3.739462 1.080152 19 H 4.014726 5.130603 5.897723 5.609121 4.050341 11 12 13 14 15 11 C 0.000000 12 H 2.670709 0.000000 13 H 4.530733 2.508827 0.000000 14 H 1.080749 3.749823 5.511866 0.000000 15 O 4.460081 4.777588 5.282692 4.714181 0.000000 16 O 3.500532 2.456732 3.195307 4.301281 2.604629 17 S 4.115495 3.714844 3.934959 4.673247 1.420576 18 H 2.737097 4.955803 5.975152 2.131597 4.050237 19 H 1.080623 2.480918 4.706192 1.802756 5.215638 16 17 18 19 16 O 0.000000 17 S 1.437933 0.000000 18 H 4.675262 4.383222 0.000000 19 H 3.859673 4.755619 3.765693 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): 1.2831295 1.0756406 0.9215655 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 347.9586760755 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000105 0.000028 0.000048 Rot= 1.000000 -0.000029 0.000011 0.000033 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) = 0.573553769681E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0002 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=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-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 -0.000164477 0.000072690 0.000700771 2 6 0.004551252 0.000574439 0.004709231 3 6 0.001109153 0.000672694 0.000885617 4 6 0.001541301 0.000916122 0.001148160 5 6 0.007278861 0.002404923 0.003956145 6 6 0.000653950 0.000593265 0.000161684 7 1 0.000021669 -0.000001431 -0.000031848 8 1 -0.000215738 0.000043632 -0.000171658 9 1 0.000418582 0.000018820 0.000395118 10 6 -0.000241895 -0.000041647 -0.000693138 11 6 -0.000479651 -0.000708699 -0.000339735 12 1 0.000847683 0.000243601 0.000425697 13 1 -0.000251199 -0.000023745 -0.000070037 14 1 -0.000305968 -0.000139780 -0.000228895 15 8 -0.001599479 -0.001057483 0.000428986 16 8 -0.007893191 -0.001332440 -0.005063302 17 16 -0.005164759 -0.002125889 -0.006061898 18 1 -0.000170624 -0.000052790 -0.000193532 19 1 0.000064530 -0.000056280 0.000042633 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893191 RMS 0.002257752 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 = 0.000002579 at pt 45 Maximum DWI gradient std dev = 0.009816893 at pt 47 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22005 # 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 -0.173390 1.272006 1.614707 2 6 0 -0.155536 -0.088360 1.546762 3 6 0 0.834622 -0.795070 0.706696 4 6 0 1.482793 0.013469 -0.360730 5 6 0 1.065703 1.431656 -0.456974 6 6 0 0.457108 2.060807 0.586548 7 1 0 0.698101 -2.654600 1.749343 8 1 0 -0.747614 1.794681 2.379893 9 1 0 -0.718843 -0.701282 2.251623 10 6 0 1.160822 -2.070881 0.966847 11 6 0 2.447376 -0.457223 -1.165679 12 1 0 1.364092 1.971583 -1.356189 13 1 0 0.321098 3.138529 0.602224 14 1 0 2.829807 -1.466698 -1.115873 15 8 0 -1.851001 -1.521575 -0.612034 16 8 0 -0.838791 0.789643 -1.246988 17 16 0 -1.596684 -0.133912 -0.454597 18 1 0 1.904831 -2.623609 0.412013 19 1 0 2.919781 0.136355 -1.935250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362178 0.000000 3 C 2.472524 1.478365 0.000000 4 C 2.868660 2.516548 1.487702 0.000000 5 C 2.419236 2.795860 2.523061 1.481378 0.000000 6 C 1.441127 2.432337 2.883225 2.478096 1.362042 7 H 4.024407 2.712070 2.136259 3.490951 4.658374 8 H 1.090152 2.142546 3.465525 3.957075 3.386402 9 H 2.144072 1.090788 2.192909 3.490338 3.882078 10 C 3.657148 2.449385 1.342303 2.492115 3.782073 11 C 4.193947 3.777373 2.494174 1.341609 2.445229 12 H 3.417526 3.870370 3.491447 2.199828 1.090479 13 H 2.180264 3.395901 3.968352 3.470276 2.142371 14 H 4.896505 4.231042 2.784530 2.139061 3.456395 15 O 3.946751 3.096629 3.078868 3.678817 4.153647 16 O 2.977370 3.007120 3.021342 2.603392 2.159491 17 S 2.878261 2.466662 2.774343 3.084431 3.088578 18 H 4.576165 3.458360 2.139098 2.780184 4.231364 19 H 4.843511 4.651073 3.492179 2.135216 2.701982 6 7 8 9 10 6 C 0.000000 7 H 4.862637 0.000000 8 H 2.176755 4.720570 0.000000 9 H 3.432853 2.464846 2.499423 0.000000 10 C 4.208407 1.080342 4.536671 2.656989 0.000000 11 C 3.656767 4.047935 5.277320 4.665026 2.967622 12 H 2.145882 5.611546 4.295219 4.949661 4.666833 13 H 1.086383 5.917630 2.471473 4.306523 5.289237 14 H 4.579436 3.763608 5.971173 4.951647 2.736471 15 O 4.426898 3.654828 4.600722 3.186722 3.444659 16 O 2.580129 4.816933 3.764662 3.804935 4.133051 17 S 3.181012 4.059219 3.531957 2.901059 3.657347 18 H 4.906131 1.801557 5.516275 3.736733 1.080231 19 H 4.015936 5.128500 5.900871 5.609913 4.048208 11 12 13 14 15 11 C 0.000000 12 H 2.666252 0.000000 13 H 4.536074 2.506986 0.000000 14 H 1.080635 3.745377 5.518477 0.000000 15 O 4.462669 4.805491 5.282897 4.708166 0.000000 16 O 3.515704 2.502319 3.206585 4.308929 2.601820 17 S 4.118809 3.743284 3.937465 4.669842 1.419532 18 H 2.734354 4.953254 5.978847 2.128018 4.045915 19 H 1.080620 2.474579 4.712215 1.802568 5.221110 16 17 18 19 16 O 0.000000 17 S 1.433612 0.000000 18 H 4.682952 4.382946 0.000000 19 H 3.876512 4.760655 3.762601 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): 1.2793855 1.0684438 0.9171259 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 347.4966694262 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000149 0.000024 0.000067 Rot= 1.000000 -0.000038 0.000002 0.000045 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) = 0.435652722422E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 -0.000136187 0.000184071 0.000683005 2 6 0.004556844 0.000672330 0.004553029 3 6 0.001381615 0.000752881 0.001099642 4 6 0.001812316 0.000948184 0.001350899 5 6 0.006954348 0.002256841 0.003971320 6 6 0.000606079 0.000595864 0.000285457 7 1 0.000013921 -0.000010951 -0.000049685 8 1 -0.000197719 0.000040773 -0.000145008 9 1 0.000463730 0.000033514 0.000423123 10 6 -0.000250588 -0.000074882 -0.000796295 11 6 -0.000524649 -0.000788411 -0.000403236 12 1 0.000881901 0.000246144 0.000476933 13 1 -0.000211951 -0.000012061 -0.000057667 14 1 -0.000329751 -0.000145804 -0.000241001 15 8 -0.001730801 -0.001210895 0.000507933 16 8 -0.007773276 -0.001090598 -0.005219215 17 16 -0.005382929 -0.002267669 -0.006251395 18 1 -0.000188541 -0.000056713 -0.000214993 19 1 0.000055638 -0.000072617 0.000027152 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773276 RMS 0.002265610 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= -0.0004315852 Current lowest Hessian eigenvalue = 0.0000523036 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007485389 at pt 47 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52510 # 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 -0.173891 1.272272 1.616926 2 6 0 -0.141914 -0.085988 1.560192 3 6 0 0.839113 -0.792674 0.710187 4 6 0 1.488362 0.016342 -0.356355 5 6 0 1.086023 1.438353 -0.444867 6 6 0 0.459100 2.062587 0.587125 7 1 0 0.698336 -2.655261 1.747254 8 1 0 -0.754887 1.796634 2.375697 9 1 0 -0.702255 -0.699880 2.266619 10 6 0 1.160056 -2.071204 0.964373 11 6 0 2.445826 -0.459657 -1.167046 12 1 0 1.395017 1.980217 -1.339333 13 1 0 0.313882 3.139388 0.600498 14 1 0 2.818395 -1.473056 -1.124521 15 8 0 -1.855006 -1.524440 -0.610822 16 8 0 -0.856174 0.787238 -1.258617 17 16 0 -1.602729 -0.136414 -0.461767 18 1 0 1.898360 -2.625971 0.403852 19 1 0 2.921503 0.133646 -1.934798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359820 0.000000 3 C 2.472317 1.477947 0.000000 4 C 2.869544 2.518218 1.487797 0.000000 5 C 2.421973 2.802089 2.524400 1.480482 0.000000 6 C 1.444218 2.434020 2.883066 2.477227 1.359304 7 H 4.025330 2.709645 2.136483 3.490956 4.659761 8 H 1.090067 2.141273 3.466883 3.957993 3.387166 9 H 2.142580 1.090818 2.192466 3.491671 3.888719 10 C 3.658424 2.447694 1.342480 2.491977 3.782648 11 C 4.196784 3.778075 2.493277 1.341840 2.443982 12 H 3.420837 3.877964 3.492633 2.198127 1.090488 13 H 2.181094 3.395852 3.968502 3.471079 2.140680 14 H 4.899605 4.230256 2.783276 2.139479 3.455335 15 O 3.951025 3.117231 3.088499 3.690104 4.177958 16 O 2.994915 3.036178 3.040774 2.627776 2.204149 17 S 2.889107 2.494963 2.786888 3.096658 3.116018 18 H 4.578435 3.457073 2.139351 2.779897 4.230714 19 H 4.846924 4.652710 3.491469 2.135213 2.700211 6 7 8 9 10 6 C 0.000000 7 H 4.864281 0.000000 8 H 2.177954 4.725057 0.000000 9 H 3.435210 2.460673 2.499450 0.000000 10 C 4.209737 1.080376 4.540816 2.654162 0.000000 11 C 3.658677 4.045682 5.280761 4.664566 2.965338 12 H 2.143354 5.612489 4.296189 4.958261 4.666505 13 H 1.086631 5.919528 2.469127 4.306794 5.291378 14 H 4.582224 3.760233 5.975846 4.949000 2.733376 15 O 4.433613 3.654974 4.599900 3.207553 3.445401 16 O 2.600620 4.827272 3.773245 3.829164 4.144581 17 S 3.191696 4.064389 3.536483 2.927872 3.662003 18 H 4.907916 1.801568 5.521533 3.734023 1.080297 19 H 4.018002 5.126205 5.904383 5.610551 4.045892 11 12 13 14 15 11 C 0.000000 12 H 2.662117 0.000000 13 H 4.541203 2.505090 0.000000 14 H 1.080552 3.741288 5.524755 0.000000 15 O 4.465457 4.834873 5.284190 4.701830 0.000000 16 O 3.530770 2.549035 3.218377 4.316175 2.600222 17 S 4.122221 3.773160 3.941153 4.666068 1.418617 18 H 2.731365 4.950657 5.982358 2.124053 4.041125 19 H 1.080610 2.468716 4.718252 1.802406 5.226585 16 17 18 19 16 O 0.000000 17 S 1.430192 0.000000 18 H 4.690549 4.382329 0.000000 19 H 3.892974 4.765651 3.759200 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): 1.2755621 1.0611288 0.9125123 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 347.0246524171 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000179 0.000020 0.000078 Rot= 1.000000 -0.000046 -0.000006 0.000055 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) = 0.300032232786E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-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 -0.000098338 0.000266933 0.000646844 2 6 0.004396426 0.000738929 0.004253351 3 6 0.001585744 0.000791238 0.001259384 4 6 0.001993972 0.000939945 0.001484444 5 6 0.006436874 0.002053301 0.003853853 6 6 0.000562812 0.000579679 0.000379418 7 1 0.000003152 -0.000020453 -0.000066707 8 1 -0.000175392 0.000036343 -0.000119992 9 1 0.000482010 0.000046576 0.000426463 10 6 -0.000254461 -0.000097919 -0.000858110 11 6 -0.000557526 -0.000816764 -0.000444030 12 1 0.000868721 0.000234525 0.000503730 13 1 -0.000171583 -0.000003066 -0.000045251 14 1 -0.000336285 -0.000141817 -0.000239575 15 8 -0.001789006 -0.001280104 0.000567392 16 8 -0.007425797 -0.000876218 -0.005142627 17 16 -0.005365440 -0.002310958 -0.006242790 18 1 -0.000196000 -0.000055636 -0.000224172 19 1 0.000040115 -0.000084535 0.000008374 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425797 RMS 0.002200524 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 = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005972107 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.83018 # 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 -0.174256 1.272899 1.619079 2 6 0 -0.128355 -0.083451 1.573139 3 6 0 0.844319 -0.790080 0.714256 4 6 0 1.494621 0.019293 -0.351450 5 6 0 1.105497 1.444587 -0.432792 6 6 0 0.460993 2.064407 0.588118 7 1 0 0.698159 -2.656281 1.744492 8 1 0 -0.761541 1.798425 2.372067 9 1 0 -0.684651 -0.698057 2.282177 10 6 0 1.159250 -2.071608 0.961664 11 6 0 2.444127 -0.462212 -1.168577 12 1 0 1.426572 1.988956 -1.321508 13 1 0 0.307833 3.140353 0.599130 14 1 0 2.806515 -1.479511 -1.133358 15 8 0 -1.859259 -1.527515 -0.609436 16 8 0 -0.873327 0.785230 -1.270439 17 16 0 -1.608944 -0.139060 -0.469142 18 1 0 1.891520 -2.628392 0.395150 19 1 0 2.922661 0.130465 -1.935012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357904 0.000000 3 C 2.472263 1.477531 0.000000 4 C 2.870481 2.519652 1.487853 0.000000 5 C 2.424339 2.807320 2.525405 1.479695 0.000000 6 C 1.446688 2.435342 2.882871 2.476623 1.357136 7 H 4.026821 2.707755 2.136692 3.490848 4.660859 8 H 1.089988 2.140250 3.468067 3.958930 3.387959 9 H 2.141231 1.090845 2.191939 3.492823 3.894434 10 C 3.660076 2.446343 1.342649 2.491708 3.782992 11 C 4.199710 3.778641 2.492377 1.342053 2.443194 12 H 3.423805 3.884797 3.493765 2.196637 1.090524 13 H 2.181764 3.395860 3.968549 3.471755 2.139334 14 H 4.902720 4.229369 2.781942 2.139827 3.454650 15 O 3.955734 3.137672 3.099243 3.702389 4.201711 16 O 3.012613 3.065212 3.061197 2.652994 2.247699 17 S 2.900453 2.523123 2.800493 3.109830 3.142841 18 H 4.580994 3.456050 2.139591 2.779421 4.229951 19 H 4.850527 4.654200 3.490778 2.135258 2.699198 6 7 8 9 10 6 C 0.000000 7 H 4.866039 0.000000 8 H 2.178947 4.729585 0.000000 9 H 3.437084 2.456809 2.499283 0.000000 10 C 4.211142 1.080401 4.544869 2.651484 0.000000 11 C 3.660956 4.043305 5.284217 4.663967 2.962936 12 H 2.141193 5.613302 4.297283 4.966271 4.666102 13 H 1.086849 5.921585 2.467315 4.307095 5.293475 14 H 4.585227 3.756590 5.980292 4.946189 2.730050 15 O 4.440676 3.654515 4.599589 3.229417 3.446127 16 O 2.621247 4.837703 3.782448 3.854455 4.156341 17 S 3.202765 4.069312 3.541809 2.955766 3.666721 18 H 4.909787 1.801558 5.526631 3.731451 1.080355 19 H 4.020712 5.123779 5.908161 5.611046 4.043449 11 12 13 14 15 11 C 0.000000 12 H 2.658388 0.000000 13 H 4.546099 2.503226 0.000000 14 H 1.080492 3.737633 5.530648 0.000000 15 O 4.468405 4.865110 5.286389 4.695343 0.000000 16 O 3.545700 2.596363 3.230639 4.323087 2.599572 17 S 4.125654 3.803858 3.945857 4.662002 1.417796 18 H 2.728178 4.948029 5.985658 2.119783 4.036022 19 H 1.080594 2.463464 4.724259 1.802266 5.231904 16 17 18 19 16 O 0.000000 17 S 1.427417 0.000000 18 H 4.698019 4.381441 0.000000 19 H 3.908952 4.770416 3.755556 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): 1.2717231 1.0537366 0.9077637 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 346.5473289932 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000196 0.000016 0.000084 Rot= 1.000000 -0.000052 -0.000013 0.000063 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) = 0.170062332660E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-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 -0.000052796 0.000317067 0.000603148 2 6 0.004143601 0.000774886 0.003895624 3 6 0.001717346 0.000794047 0.001361906 4 6 0.002092942 0.000905067 0.001554900 5 6 0.005862539 0.001840625 0.003664254 6 6 0.000537160 0.000551748 0.000443483 7 1 -0.000008681 -0.000028248 -0.000080728 8 1 -0.000153028 0.000031411 -0.000099264 9 1 0.000479093 0.000056761 0.000412424 10 6 -0.000255115 -0.000108825 -0.000879791 11 6 -0.000578402 -0.000799578 -0.000462920 12 1 0.000824814 0.000214946 0.000509852 13 1 -0.000135315 0.000003111 -0.000034333 14 1 -0.000329847 -0.000130985 -0.000229025 15 8 -0.001792682 -0.001285621 0.000605806 16 8 -0.006976531 -0.000707611 -0.004931128 17 16 -0.005201617 -0.002286894 -0.006101052 18 1 -0.000195072 -0.000051042 -0.000223048 19 1 0.000021592 -0.000090863 -0.000010109 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976531 RMS 0.002096101 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 = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107259 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13526 # 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 -0.174459 1.273791 1.621181 2 6 0 -0.114903 -0.080763 1.585625 3 6 0 0.850156 -0.787338 0.718833 4 6 0 1.501472 0.022297 -0.346084 5 6 0 1.124236 1.450432 -0.420739 6 6 0 0.462888 2.066251 0.589456 7 1 0 0.697518 -2.657628 1.741098 8 1 0 -0.767663 1.800073 2.368875 9 1 0 -0.666403 -0.695864 2.298010 10 6 0 1.158399 -2.072070 0.958783 11 6 0 2.442285 -0.464803 -1.170244 12 1 0 1.458253 1.997638 -1.302982 13 1 0 0.302793 3.141402 0.598074 14 1 0 2.794365 -1.485895 -1.142242 15 8 0 -1.863729 -1.530735 -0.607894 16 8 0 -0.890317 0.783505 -1.282384 17 16 0 -1.615288 -0.141824 -0.476713 18 1 0 1.884450 -2.630790 0.386105 19 1 0 2.923160 0.126940 -1.935905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356328 0.000000 3 C 2.472310 1.477131 0.000000 4 C 2.871430 2.520871 1.487875 0.000000 5 C 2.426365 2.811675 2.526135 1.479003 0.000000 6 C 1.448676 2.436363 2.882653 2.476214 1.355399 7 H 4.028744 2.706369 2.136892 3.490654 4.661736 8 H 1.089913 2.139420 3.469103 3.959856 3.388727 9 H 2.140011 1.090868 2.191373 3.493804 3.899303 10 C 3.661976 2.445309 1.342805 2.491336 3.783156 11 C 4.202631 3.779088 2.491489 1.342250 2.442772 12 H 3.426431 3.890838 3.494798 2.195334 1.090576 13 H 2.182313 3.395891 3.968525 3.472331 2.138253 14 H 4.905740 4.228415 2.780563 2.140113 3.454260 15 O 3.960779 3.157901 3.110951 3.715513 4.224964 16 O 3.030433 3.094140 3.082477 2.678946 2.290338 17 S 2.912236 2.551102 2.815037 3.123811 3.169133 18 H 4.583696 3.455271 2.139810 2.778785 4.229101 19 H 4.854211 4.655549 3.490112 2.135340 2.698794 6 7 8 9 10 6 C 0.000000 7 H 4.867891 0.000000 8 H 2.179780 4.734127 0.000000 9 H 3.438566 2.453355 2.498995 0.000000 10 C 4.212581 1.080419 4.548798 2.649033 0.000000 11 C 3.663440 4.040866 5.287607 4.663273 2.960478 12 H 2.139341 5.613968 4.298403 4.973556 4.665621 13 H 1.087040 5.923771 2.465923 4.307405 5.295514 14 H 4.588279 3.752782 5.984444 4.943318 2.726590 15 O 4.448044 3.653442 4.599651 3.251903 3.446851 16 O 2.642041 4.848099 3.792116 3.880450 4.168259 17 S 3.214207 4.073945 3.547789 2.984364 3.671490 18 H 4.911658 1.801536 5.531512 3.729098 1.080406 19 H 4.023843 5.121294 5.912079 5.611417 4.040946 11 12 13 14 15 11 C 0.000000 12 H 2.655100 0.000000 13 H 4.550724 2.501459 0.000000 14 H 1.080450 3.734439 5.536109 0.000000 15 O 4.471488 4.895726 5.289333 4.688857 0.000000 16 O 3.560490 2.643923 3.243349 4.329746 2.599649 17 S 4.129068 3.834929 3.951428 4.657735 1.417040 18 H 2.724867 4.945403 5.988721 2.115319 4.030757 19 H 1.080573 2.458873 4.730154 1.802145 5.236966 16 17 18 19 16 O 0.000000 17 S 1.425104 0.000000 18 H 4.705380 4.380362 0.000000 19 H 3.924383 4.774829 3.751763 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): 1.2679184 1.0462890 0.9029087 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 346.0678355356 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000203 0.000014 0.000085 Rot= 1.000000 -0.000057 -0.000019 0.000068 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) = 0.474907824866E-03 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=1.43D-02 Max=1.56D-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=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 -0.000000629 0.000338613 0.000557804 2 6 0.003844383 0.000783309 0.003525679 3 6 0.001781850 0.000769364 0.001411364 4 6 0.002122454 0.000853709 0.001572534 5 6 0.005298756 0.001639420 0.003438281 6 6 0.000532098 0.000516385 0.000484058 7 1 -0.000019846 -0.000033306 -0.000090441 8 1 -0.000131995 0.000026479 -0.000082931 9 1 0.000461209 0.000063743 0.000387608 10 6 -0.000252412 -0.000107865 -0.000865566 11 6 -0.000586179 -0.000746050 -0.000462358 12 1 0.000764083 0.000192118 0.000500340 13 1 -0.000104148 0.000006897 -0.000025003 14 1 -0.000314613 -0.000116059 -0.000213269 15 8 -0.001757205 -0.001248706 0.000623639 16 8 -0.006495904 -0.000583385 -0.004654072 17 16 -0.004957075 -0.002218664 -0.005867979 18 1 -0.000188079 -0.000044476 -0.000214020 19 1 0.000003252 -0.000091527 -0.000025668 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495904 RMS 0.001972261 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733580 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44036 # 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 -0.174461 1.274867 1.623246 2 6 0 -0.101597 -0.077950 1.597676 3 6 0 0.856527 -0.784496 0.723840 4 6 0 1.508818 0.025332 -0.340329 5 6 0 1.142360 1.455953 -0.408705 6 6 0 0.464884 2.068107 0.591091 7 1 0 0.696398 -2.659238 1.737162 8 1 0 -0.773302 1.801591 2.366017 9 1 0 -0.647819 -0.693352 2.313888 10 6 0 1.157508 -2.072562 0.955806 11 6 0 2.440318 -0.467344 -1.172010 12 1 0 1.489716 2.006160 -1.283975 13 1 0 0.298658 3.142513 0.597311 14 1 0 2.782111 -1.492065 -1.151078 15 8 0 -1.868387 -1.534052 -0.606217 16 8 0 -0.907216 0.781971 -1.294428 17 16 0 -1.621741 -0.144688 -0.484459 18 1 0 1.877267 -2.633103 0.376910 19 1 0 2.922974 0.123225 -1.937423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355019 0.000000 3 C 2.472417 1.476753 0.000000 4 C 2.872349 2.521897 1.487870 0.000000 5 C 2.428092 2.815289 2.526652 1.478392 0.000000 6 C 1.450287 2.437144 2.882420 2.475938 1.353993 7 H 4.030950 2.705421 2.137082 3.490402 4.662448 8 H 1.089843 2.138740 3.470005 3.960742 3.389441 9 H 2.138911 1.090888 2.190803 3.494632 3.903430 10 C 3.664000 2.444549 1.342948 2.490891 3.783191 11 C 4.205452 3.779435 2.490628 1.342430 2.442622 12 H 3.428733 3.896114 3.495713 2.194200 1.090634 13 H 2.182770 3.395927 3.968455 3.472820 2.137379 14 H 4.908574 4.227427 2.779180 2.140346 3.454085 15 O 3.966096 3.177880 3.123466 3.729328 4.247792 16 O 3.048393 3.122940 3.104515 2.705555 2.332278 17 S 2.924411 2.578871 2.830398 3.138483 3.195003 18 H 4.586411 3.454704 2.140004 2.778032 4.228198 19 H 4.857853 4.656761 3.489481 2.135446 2.698838 6 7 8 9 10 6 C 0.000000 7 H 4.869791 0.000000 8 H 2.180481 4.738615 0.000000 9 H 3.439737 2.450356 2.498640 0.000000 10 C 4.214010 1.080430 4.552558 2.646850 0.000000 11 C 3.665975 4.038433 5.290847 4.662527 2.958028 12 H 2.137754 5.614495 4.299482 4.980064 4.665078 13 H 1.087208 5.926026 2.464852 4.307705 5.297466 14 H 4.591243 3.748922 5.988245 4.940481 2.723099 15 O 4.455698 3.651793 4.599989 3.274687 3.447600 16 O 2.663079 4.858398 3.802160 3.906893 4.180310 17 S 3.226031 4.078275 3.554302 3.013354 3.676313 18 H 4.913458 1.801504 5.536115 3.727006 1.080453 19 H 4.027176 5.118819 5.915992 5.611685 4.038455 11 12 13 14 15 11 C 0.000000 12 H 2.652244 0.000000 13 H 4.555028 2.499831 0.000000 14 H 1.080422 3.731691 5.541093 0.000000 15 O 4.474699 4.926389 5.292903 4.682496 0.000000 16 O 3.575158 2.691473 3.256527 4.336233 2.600278 17 S 4.132452 3.866075 3.957758 4.653355 1.416330 18 H 2.721524 4.942822 5.991521 2.110796 4.025466 19 H 1.080548 2.454926 4.735822 1.802038 5.241738 16 17 18 19 16 O 0.000000 17 S 1.423128 0.000000 18 H 4.712690 4.379180 0.000000 19 H 3.939256 4.778840 3.747931 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): 1.2641857 1.0387924 0.8979663 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 345.5880266210 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000204 0.000014 0.000085 Rot= 1.000000 -0.000061 -0.000024 0.000072 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) = -0.668969488231E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 0.000056883 0.000338585 0.000514518 2 6 0.003526800 0.000769085 0.003165940 3 6 0.001789428 0.000725321 0.001415292 4 6 0.002097139 0.000792918 0.001548246 5 6 0.004773983 0.001456794 0.003196948 6 6 0.000545737 0.000476809 0.000508778 7 1 -0.000029119 -0.000035298 -0.000095346 8 1 -0.000112381 0.000021819 -0.000070062 9 1 0.000433693 0.000067705 0.000356941 10 6 -0.000245333 -0.000096808 -0.000821471 11 6 -0.000579766 -0.000666656 -0.000445515 12 1 0.000696343 0.000168982 0.000480116 13 1 -0.000077350 0.000008952 -0.000016759 14 1 -0.000294007 -0.000099118 -0.000195201 15 8 -0.001694457 -0.001186137 0.000622833 16 8 -0.006022215 -0.000496507 -0.004355268 17 16 -0.004675710 -0.002122038 -0.005573726 18 1 -0.000177049 -0.000037136 -0.000199404 19 1 -0.000012620 -0.000087276 -0.000036859 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022215 RMS 0.001840704 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683487 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74547 # 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 -0.174217 1.276065 1.625290 2 6 0 -0.088472 -0.075045 1.609313 3 6 0 0.863334 -0.781598 0.729192 4 6 0 1.516564 0.028376 -0.334257 5 6 0 1.159980 1.461204 -0.396694 6 6 0 0.467082 2.069961 0.593002 7 1 0 0.694824 -2.661023 1.732814 8 1 0 -0.778469 1.802989 2.363426 9 1 0 -0.629149 -0.690573 2.329637 10 6 0 1.156587 -2.073051 0.952810 11 6 0 2.438259 -0.469754 -1.173838 12 1 0 1.520741 2.014458 -1.264662 13 1 0 0.295379 3.143668 0.596846 14 1 0 2.769887 -1.497908 -1.159808 15 8 0 -1.873206 -1.537432 -0.604431 16 8 0 -0.924099 0.780547 -1.306583 17 16 0 -1.628296 -0.147636 -0.492353 18 1 0 1.870073 -2.635289 0.367746 19 1 0 2.922144 0.119485 -1.939462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353922 0.000000 3 C 2.472546 1.476403 0.000000 4 C 2.873203 2.522757 1.487848 0.000000 5 C 2.429563 2.818290 2.527010 1.477852 0.000000 6 C 1.451605 2.437741 2.882178 2.475741 1.352845 7 H 4.033293 2.704827 2.137263 3.490115 4.663038 8 H 1.089777 2.138176 3.470783 3.961556 3.390083 9 H 2.137927 1.090904 2.190254 3.495326 3.906918 10 C 3.666040 2.444012 1.343076 2.490406 3.783138 11 C 4.208092 3.779695 2.489811 1.342591 2.442652 12 H 3.430734 3.900683 3.496508 2.193216 1.090692 13 H 2.183153 3.395960 3.968350 3.473225 2.136666 14 H 4.911155 4.226439 2.777834 2.140536 3.454053 15 O 3.971647 3.197579 3.136636 3.743699 4.270268 16 O 3.066552 3.151628 3.127234 2.732767 2.373727 17 S 2.936951 2.606401 2.846454 3.153747 3.220559 18 H 4.589033 3.454306 2.140172 2.777208 4.227275 19 H 4.861336 4.657838 3.488891 2.135565 2.699178 6 7 8 9 10 6 C 0.000000 7 H 4.871678 0.000000 8 H 2.181072 4.742960 0.000000 9 H 3.440665 2.447810 2.498258 0.000000 10 C 4.215380 1.080436 4.556092 2.644948 0.000000 11 C 3.668435 4.036069 5.293859 4.661769 2.955652 12 H 2.136397 5.614903 4.300478 4.985801 4.664497 13 H 1.087356 5.928272 2.464016 4.307983 5.299297 14 H 4.594011 3.745128 5.991655 4.937758 2.719684 15 O 4.463639 3.649650 4.600547 3.297514 3.448410 16 O 2.684473 4.868599 3.812554 3.933610 4.192510 17 S 3.238262 4.082324 3.561266 3.042483 3.681209 18 H 4.915129 1.801467 5.540381 3.725190 1.080496 19 H 4.030515 5.116423 5.919761 5.611869 4.036043 11 12 13 14 15 11 C 0.000000 12 H 2.649792 0.000000 13 H 4.558955 2.498367 0.000000 14 H 1.080405 3.729353 5.545561 0.000000 15 O 4.478045 4.956885 5.297029 4.676357 0.000000 16 O 3.589753 2.738893 3.270246 4.342630 2.601317 17 S 4.135826 3.897121 3.964790 4.648951 1.415654 18 H 2.718246 4.940338 5.994037 2.106353 4.020268 19 H 1.080521 2.451572 4.741142 1.801944 5.246242 16 17 18 19 16 O 0.000000 17 S 1.421404 0.000000 18 H 4.720033 4.377987 0.000000 19 H 3.953621 4.782466 3.744174 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): 1.2605532 1.0312420 0.8929477 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 345.1087996694 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000203 0.000017 0.000085 Rot= 1.000000 -0.000063 -0.000028 0.000074 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) = -0.172882144062E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-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 0.000118115 0.000324278 0.000475908 2 6 0.003207552 0.000737647 0.002826168 3 6 0.001751765 0.000669142 0.001382418 4 6 0.002030639 0.000727478 0.001492119 5 6 0.004296729 0.001293555 0.002952597 6 6 0.000574261 0.000435813 0.000524344 7 1 -0.000035812 -0.000034466 -0.000095631 8 1 -0.000093949 0.000017633 -0.000059488 9 1 0.000400547 0.000069054 0.000323690 10 6 -0.000232657 -0.000078144 -0.000754389 11 6 -0.000558834 -0.000571667 -0.000415761 12 1 0.000627715 0.000147090 0.000453221 13 1 -0.000053841 0.000009955 -0.000009022 14 1 -0.000270511 -0.000081637 -0.000176622 15 8 -0.001613454 -0.001109744 0.000606203 16 8 -0.005574972 -0.000439200 -0.004059816 17 16 -0.004385082 -0.002007620 -0.005241427 18 1 -0.000163493 -0.000029872 -0.000181194 19 1 -0.000024718 -0.000079295 -0.000043317 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574972 RMS 0.001708335 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004814267 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05058 # 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 -0.173679 1.277334 1.627337 2 6 0 -0.075561 -0.072082 1.620546 3 6 0 0.870480 -0.778683 0.734806 4 6 0 1.524624 0.031411 -0.327941 5 6 0 1.177187 1.466226 -0.384711 6 6 0 0.469578 2.071806 0.595183 7 1 0 0.692853 -2.662884 1.728205 8 1 0 -0.783140 1.804277 2.361073 9 1 0 -0.610600 -0.687580 2.345110 10 6 0 1.155660 -2.073508 0.949878 11 6 0 2.436152 -0.471962 -1.175685 12 1 0 1.551197 2.022502 -1.245177 13 1 0 0.292966 3.144855 0.596719 14 1 0 2.757806 -1.503339 -1.168395 15 8 0 -1.878160 -1.540852 -0.602565 16 8 0 -0.941046 0.779169 -1.318881 17 16 0 -1.634962 -0.150653 -0.500366 18 1 0 1.862960 -2.637322 0.358778 19 1 0 2.920764 0.115878 -1.941886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352996 0.000000 3 C 2.472668 1.476081 0.000000 4 C 2.873964 2.523471 1.487813 0.000000 5 C 2.430814 2.820785 2.527253 1.477373 0.000000 6 C 1.452690 2.438197 2.881928 2.475580 1.351898 7 H 4.035638 2.704498 2.137430 3.489814 4.663534 8 H 1.089715 2.137702 3.471439 3.962275 3.390647 9 H 2.137051 1.090916 2.189744 3.495902 3.909858 10 C 3.668002 2.443647 1.343189 2.489908 3.783030 11 C 4.210485 3.779883 2.489052 1.342735 2.442787 12 H 3.432464 3.904612 3.497191 2.192367 1.090746 13 H 2.183475 3.395986 3.968217 3.473545 2.136082 14 H 4.913437 4.225478 2.776563 2.140691 3.454104 15 O 3.977423 3.216966 3.150314 3.758506 4.292449 16 O 3.085000 3.180239 3.150581 2.760550 2.414877 17 S 2.949851 2.633661 2.863094 3.169521 3.245898 18 H 4.591478 3.454038 2.140315 2.776362 4.226366 19 H 4.864557 4.658778 3.488350 2.135687 2.699685 6 7 8 9 10 6 C 0.000000 7 H 4.873488 0.000000 8 H 2.181569 4.747063 0.000000 9 H 3.441402 2.445688 2.497875 0.000000 10 C 4.216652 1.080439 4.559346 2.643321 0.000000 11 C 3.670714 4.033833 5.296580 4.661029 2.953410 12 H 2.135241 5.615212 4.301371 4.990799 4.663906 13 H 1.087487 5.930431 2.463351 4.308232 5.300970 14 H 4.596505 3.741507 5.994645 4.935215 2.716440 15 O 4.471887 3.647130 4.601316 3.320176 3.449329 16 O 2.706365 4.878738 3.823329 3.960477 4.204903 17 S 3.250945 4.086142 3.568640 3.071538 3.686211 18 H 4.916634 1.801426 5.544261 3.723641 1.080536 19 H 4.033694 5.114164 5.923264 5.611989 4.033770 11 12 13 14 15 11 C 0.000000 12 H 2.647702 0.000000 13 H 4.562459 2.497079 0.000000 14 H 1.080395 3.727379 5.549484 0.000000 15 O 4.481548 4.987076 5.301690 4.670519 0.000000 16 O 3.604344 2.786141 3.284628 4.349022 2.602649 17 S 4.139234 3.927970 3.972515 4.644613 1.415006 18 H 2.715126 4.937998 5.996255 2.102124 4.015271 19 H 1.080494 2.448742 4.746003 1.801861 5.250543 16 17 18 19 16 O 0.000000 17 S 1.419878 0.000000 18 H 4.727515 4.376883 0.000000 19 H 3.967577 4.785776 3.740603 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): 1.2570417 1.0236257 0.8878569 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 344.6303694141 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000202 0.000023 0.000087 Rot= 1.000000 -0.000065 -0.000030 0.000075 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) = -0.270579572486E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=1.67D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-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 0.000181268 0.000302131 0.000443770 2 6 0.002896377 0.000694078 0.002509799 3 6 0.001680221 0.000606773 0.001321463 4 6 0.001934679 0.000660700 0.001413023 5 6 0.003866313 0.001147987 0.002712376 6 6 0.000613308 0.000395838 0.000535888 7 1 -0.000039702 -0.000031403 -0.000091948 8 1 -0.000076489 0.000014068 -0.000050274 9 1 0.000364544 0.000068238 0.000289882 10 6 -0.000213423 -0.000054615 -0.000671316 11 6 -0.000524076 -0.000470168 -0.000376346 12 1 0.000561610 0.000127107 0.000422602 13 1 -0.000032748 0.000010467 -0.000001367 14 1 -0.000245771 -0.000064629 -0.000158482 15 8 -0.001521066 -0.001027359 0.000576950 16 8 -0.005162638 -0.000404466 -0.003780348 17 16 -0.004101378 -0.001882682 -0.004889241 18 1 -0.000148442 -0.000023158 -0.000160987 19 1 -0.000032586 -0.000068906 -0.000045445 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162638 RMS 0.001579268 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005027081 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35569 # 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 -0.172791 1.278643 1.629417 2 6 0 -0.062900 -0.069091 1.631375 3 6 0 0.877873 -0.775785 0.740599 4 6 0 1.532918 0.034419 -0.321450 5 6 0 1.194049 1.471051 -0.372769 6 6 0 0.472465 2.073639 0.597649 7 1 0 0.690571 -2.664723 1.723495 8 1 0 -0.787262 1.805468 2.358960 9 1 0 -0.592352 -0.684425 2.360182 10 6 0 1.154759 -2.073904 0.947087 11 6 0 2.434051 -0.473911 -1.177508 12 1 0 1.580997 2.030273 -1.225631 13 1 0 0.291466 3.146077 0.596993 14 1 0 2.745969 -1.508293 -1.176813 15 8 0 -1.883226 -1.544294 -0.600650 16 8 0 -0.958137 0.777777 -1.331366 17 16 0 -1.641752 -0.153726 -0.508474 18 1 0 1.856017 -2.639185 0.350155 19 1 0 2.918966 0.112539 -1.944545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352208 0.000000 3 C 2.472765 1.475789 0.000000 4 C 2.874616 2.524059 1.487771 0.000000 5 C 2.431875 2.822862 2.527415 1.476949 0.000000 6 C 1.453588 2.438545 2.881667 2.475423 1.351112 7 H 4.037868 2.704350 2.137582 3.489516 4.663952 8 H 1.089658 2.137300 3.471979 3.962884 3.391131 9 H 2.136278 1.090924 2.189283 3.496378 3.912330 10 C 3.669813 2.443403 1.343285 2.489421 3.782891 11 C 4.212587 3.780009 2.488362 1.342860 2.442967 12 H 3.433951 3.907968 3.497771 2.191641 1.090795 13 H 2.183745 3.396002 3.968059 3.473780 2.135603 14 H 4.915394 4.224567 2.775395 2.140817 3.454191 15 O 3.983436 3.236008 3.164368 3.773636 4.314378 16 O 3.103847 3.208811 3.174511 2.788882 2.455899 17 S 2.963124 2.660618 2.880217 3.185734 3.271098 18 H 4.593685 3.453860 2.140437 2.775537 4.225501 19 H 4.867438 4.659583 3.487861 2.135806 2.700254 6 7 8 9 10 6 C 0.000000 7 H 4.875159 0.000000 8 H 2.181982 4.750833 0.000000 9 H 3.441987 2.443940 2.497511 0.000000 10 C 4.217789 1.080439 4.562275 2.641947 0.000000 11 C 3.672739 4.031774 5.298965 4.660330 2.951350 12 H 2.134262 5.615443 4.302149 4.995106 4.663330 13 H 1.087604 5.932427 2.462807 4.308447 5.302455 14 H 4.598670 3.738152 5.997201 4.932898 2.713451 15 O 4.480474 3.644372 4.602319 3.342493 3.450410 16 O 2.728915 4.888887 3.834561 3.987400 4.217553 17 S 3.264135 4.089807 3.576419 3.100333 3.691370 18 H 4.917944 1.801383 5.547717 3.722338 1.080571 19 H 4.036586 5.112088 5.926406 5.612056 4.031686 11 12 13 14 15 11 C 0.000000 12 H 2.645932 0.000000 13 H 4.565504 2.495969 0.000000 14 H 1.080389 3.725720 5.552848 0.000000 15 O 4.485239 5.016870 5.306903 4.665052 0.000000 16 O 3.619023 2.833219 3.299836 4.355502 2.604179 17 S 4.142739 3.958571 3.980966 4.640433 1.414385 18 H 2.712248 4.935846 5.998166 2.098229 4.010581 19 H 1.080469 2.446365 4.750317 1.801787 5.254731 16 17 18 19 16 O 0.000000 17 S 1.418513 0.000000 18 H 4.735251 4.375973 0.000000 19 H 3.981263 4.788877 3.737311 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): 1.2536652 1.0159270 0.8826929 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 344.1524996276 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000204 0.000031 0.000092 Rot= 1.000000 -0.000067 -0.000031 0.000075 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) = -0.360300690960E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.71D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-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 0.000244483 0.000277197 0.000419071 2 6 0.002598812 0.000642692 0.002217446 3 6 0.001584925 0.000542816 0.001240520 4 6 0.001818929 0.000594933 0.001318573 5 6 0.003478453 0.001017739 0.002480283 6 6 0.000658648 0.000358846 0.000546791 7 1 -0.000040898 -0.000026852 -0.000085193 8 1 -0.000059924 0.000011226 -0.000041762 9 1 0.000327522 0.000065676 0.000256738 10 6 -0.000187207 -0.000028810 -0.000578799 11 6 -0.000477167 -0.000369513 -0.000330238 12 1 0.000499691 0.000109218 0.000390221 13 1 -0.000013522 0.000010897 0.000006412 14 1 -0.000220818 -0.000048783 -0.000141179 15 8 -0.001422565 -0.000943967 0.000538329 16 8 -0.004787203 -0.000386336 -0.003521747 17 16 -0.003833223 -0.001752408 -0.004531364 18 1 -0.000132554 -0.000017214 -0.000140032 19 1 -0.000036381 -0.000057356 -0.000044070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787203 RMS 0.001455958 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258428 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66081 # 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 -0.171498 1.279970 1.631566 2 6 0 -0.050528 -0.066102 1.641790 3 6 0 0.885428 -0.772930 0.746493 4 6 0 1.541371 0.037385 -0.314852 5 6 0 1.210611 1.475698 -0.360882 6 6 0 0.475832 2.075462 0.600427 7 1 0 0.688082 -2.666453 1.718837 8 1 0 -0.790767 1.806579 2.357118 9 1 0 -0.574570 -0.681160 2.374731 10 6 0 1.153927 -2.074211 0.944508 11 6 0 2.432019 -0.475558 -1.179260 12 1 0 1.610080 2.037760 -1.206122 13 1 0 0.290961 3.147342 0.597747 14 1 0 2.734471 -1.512727 -1.185028 15 8 0 -1.888385 -1.547749 -0.598716 16 8 0 -0.975447 0.776321 -1.344085 17 16 0 -1.648687 -0.156843 -0.516652 18 1 0 1.849340 -2.640864 0.342012 19 1 0 2.916900 0.109578 -1.947288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351536 0.000000 3 C 2.472822 1.475526 0.000000 4 C 2.875149 2.524540 1.487725 0.000000 5 C 2.432773 2.824591 2.527519 1.476572 0.000000 6 C 1.454336 2.438809 2.881396 2.475250 1.350456 7 H 4.039895 2.704313 2.137716 3.489232 4.664299 8 H 1.089603 2.136956 3.472407 3.963374 3.391536 9 H 2.135601 1.090926 2.188876 3.496766 3.914395 10 C 3.671421 2.443239 1.343366 2.488963 3.782738 11 C 4.214370 3.780081 2.487749 1.342969 2.443149 12 H 3.435220 3.910813 3.498258 2.191023 1.090835 13 H 2.183970 3.396006 3.967877 3.473930 2.135209 14 H 4.917013 4.223724 2.774352 2.140921 3.454280 15 O 3.989718 3.254668 3.178675 3.788991 4.336079 16 O 3.123219 3.237376 3.198992 2.817751 2.496932 17 S 2.976803 2.687232 2.897730 3.202330 3.296217 18 H 4.595616 3.453741 2.140540 2.774768 4.224704 19 H 4.869930 4.660255 3.487428 2.135916 2.700813 6 7 8 9 10 6 C 0.000000 7 H 4.876644 0.000000 8 H 2.182324 4.754199 0.000000 9 H 3.442451 2.442515 2.497177 0.000000 10 C 4.218766 1.080439 4.564847 2.640801 0.000000 11 C 3.674459 4.029926 5.300987 4.659689 2.949509 12 H 2.133438 5.615612 4.302812 4.998773 4.662788 13 H 1.087709 5.934203 2.462349 4.308624 5.303731 14 H 4.600478 3.735134 5.999324 4.930836 2.710776 15 O 4.489446 3.641529 4.603611 3.364294 3.451719 16 O 2.752291 4.899134 3.846355 4.014293 4.230534 17 S 3.277901 4.093415 3.584634 3.128695 3.696746 18 H 4.919048 1.801339 5.550727 3.721254 1.080601 19 H 4.039104 5.110230 5.929124 5.612083 4.029825 11 12 13 14 15 11 C 0.000000 12 H 2.644442 0.000000 13 H 4.568072 2.495033 0.000000 14 H 1.080385 3.724334 5.555652 0.000000 15 O 4.489155 5.046194 5.312715 4.660020 0.000000 16 O 3.633894 2.880141 3.316058 4.362170 2.605826 17 S 4.146419 3.988887 3.990207 4.636510 1.413792 18 H 2.709674 4.933913 5.999773 2.094755 4.006303 19 H 1.080445 2.444380 4.754026 1.801720 5.258911 16 17 18 19 16 O 0.000000 17 S 1.417284 0.000000 18 H 4.743364 4.375370 0.000000 19 H 3.994842 4.791898 3.734369 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): 1.2504326 1.0081290 0.8774505 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 343.6746963772 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000210 0.000042 0.000101 Rot= 1.000000 -0.000068 -0.000031 0.000074 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) = -0.442472569233E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=1.44D-02 Max=1.74D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-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 0.000305969 0.000253086 0.000401951 2 6 0.002317956 0.000586928 0.001948687 3 6 0.001474451 0.000480624 0.001146741 4 6 0.001691131 0.000531886 0.001215194 5 6 0.003128034 0.000900570 0.002258380 6 6 0.000706345 0.000326204 0.000558853 7 1 -0.000039720 -0.000021542 -0.000076335 8 1 -0.000044294 0.000009164 -0.000033570 9 1 0.000290697 0.000061736 0.000225001 10 6 -0.000154229 -0.000002946 -0.000482587 11 6 -0.000420525 -0.000275158 -0.000280091 12 1 0.000442619 0.000093382 0.000357300 13 1 0.000004084 0.000011495 0.000014366 14 1 -0.000196288 -0.000034554 -0.000124815 15 8 -0.001322014 -0.000862621 0.000493400 16 8 -0.004446896 -0.000379812 -0.003284362 17 16 -0.003584412 -0.001620657 -0.004178669 18 1 -0.000116260 -0.000012101 -0.000119284 19 1 -0.000036648 -0.000045682 -0.000040161 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446896 RMS 0.001339828 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465560 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96591 # 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 -0.169747 1.281308 1.633827 2 6 0 -0.038488 -0.063139 1.651771 3 6 0 0.893067 -0.770141 0.752417 4 6 0 1.549914 0.040294 -0.308211 5 6 0 1.226897 1.480179 -0.349074 6 6 0 0.479764 2.077284 0.603553 7 1 0 0.685503 -2.668003 1.714370 8 1 0 -0.793573 1.807632 2.355595 9 1 0 -0.557411 -0.677837 2.388643 10 6 0 1.153215 -2.074408 0.942206 11 6 0 2.430122 -0.476875 -1.180896 12 1 0 1.638382 2.044952 -1.186749 13 1 0 0.291543 3.148669 0.599076 14 1 0 2.723406 -1.516617 -1.192997 15 8 0 -1.893619 -1.551206 -0.596790 16 8 0 -0.993043 0.774757 -1.357083 17 16 0 -1.655790 -0.159990 -0.524879 18 1 0 1.843029 -2.642349 0.334463 19 1 0 2.914727 0.107070 -1.949974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350959 0.000000 3 C 2.472833 1.475291 0.000000 4 C 2.875563 2.524926 1.487677 0.000000 5 C 2.433529 2.826024 2.527580 1.476238 0.000000 6 C 1.454959 2.439007 2.881112 2.475048 1.349904 7 H 4.041658 2.704330 2.137830 3.488970 4.664582 8 H 1.089553 2.136658 3.472729 3.963746 3.391867 9 H 2.135013 1.090923 2.188525 3.497077 3.916105 10 C 3.672792 2.443122 1.343432 2.488549 3.782581 11 C 4.215827 3.780109 2.487216 1.343060 2.443305 12 H 3.436296 3.913201 3.498658 2.190504 1.090865 13 H 2.184155 3.395998 3.967671 3.473998 2.134886 14 H 4.918299 4.222957 2.773447 2.141005 3.454350 15 O 3.996314 3.272902 3.193124 3.804481 4.357555 16 O 3.143240 3.265953 3.223989 2.847139 2.538078 17 S 2.990932 2.713458 2.915551 3.219255 3.321287 18 H 4.597250 3.453655 2.140626 2.774081 4.223989 19 H 4.872007 4.660796 3.487051 2.136015 2.701311 6 7 8 9 10 6 C 0.000000 7 H 4.877908 0.000000 8 H 2.182602 4.757116 0.000000 9 H 3.442814 2.441360 2.496882 0.000000 10 C 4.219569 1.080438 4.567044 2.639855 0.000000 11 C 3.675852 4.028313 5.302637 4.659115 2.947908 12 H 2.132750 5.615729 4.303363 5.001851 4.662291 13 H 1.087802 5.935719 2.461954 4.308761 5.304786 14 H 4.601918 3.732495 6.001024 4.929043 2.708454 15 O 4.498857 3.638759 4.605266 3.385416 3.453324 16 O 2.776659 4.909576 3.858834 4.041073 4.243924 17 S 3.292316 4.097075 3.593339 3.156456 3.702411 18 H 4.919943 1.801296 5.553286 3.720360 1.080626 19 H 4.041200 5.108609 5.931385 5.612078 4.028209 11 12 13 14 15 11 C 0.000000 12 H 2.643199 0.000000 13 H 4.570164 2.494261 0.000000 14 H 1.080382 3.723183 5.557912 0.000000 15 O 4.493340 5.074982 5.319197 4.655490 0.000000 16 O 3.649066 2.926911 3.333494 4.369132 2.607525 17 S 4.150356 4.018882 4.000326 4.632945 1.413229 18 H 2.707447 4.932217 6.001086 2.091763 4.002545 19 H 1.080423 2.442736 4.757109 1.801659 5.263191 16 17 18 19 16 O 0.000000 17 S 1.416174 0.000000 18 H 4.751973 4.375193 0.000000 19 H 4.008490 4.794981 3.731822 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): 1.2473484 1.0002164 0.8721227 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 343.1963751351 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000220 0.000054 0.000114 Rot= 1.000000 -0.000068 -0.000030 0.000073 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) = -0.517588226137E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.78D-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=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-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 0.000364037 0.000232035 0.000391858 2 6 0.002055590 0.000529440 0.001702916 3 6 0.001355780 0.000422447 0.001046173 4 6 0.001557353 0.000472763 0.001108136 5 6 0.002810296 0.000794727 0.002047664 6 6 0.000752853 0.000298615 0.000572530 7 1 -0.000036603 -0.000016093 -0.000066284 8 1 -0.000029705 0.000007876 -0.000025529 9 1 0.000254910 0.000056756 0.000195152 10 6 -0.000115371 0.000021232 -0.000387409 11 6 -0.000357019 -0.000190737 -0.000228243 12 1 0.000390534 0.000079475 0.000324582 13 1 0.000020118 0.000012368 0.000022373 14 1 -0.000172584 -0.000022219 -0.000109385 15 8 -0.001222523 -0.000785084 0.000444882 16 8 -0.004137921 -0.000380780 -0.003066086 17 16 -0.003355744 -0.001490360 -0.003839239 18 1 -0.000099882 -0.000007798 -0.000099452 19 1 -0.000034122 -0.000034663 -0.000034640 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137921 RMS 0.001231624 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616819 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27102 # 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 -0.167486 1.282658 1.636248 2 6 0 -0.026826 -0.060225 1.661295 3 6 0 0.900717 -0.767433 0.758305 4 6 0 1.558485 0.043133 -0.301584 5 6 0 1.242907 1.484499 -0.337376 6 6 0 0.484331 2.079117 0.607071 7 1 0 0.682961 -2.669320 1.710214 8 1 0 -0.795599 1.808656 2.354456 9 1 0 -0.541025 -0.674509 2.401804 10 6 0 1.152684 -2.074477 0.940233 11 6 0 2.428430 -0.477851 -1.182371 12 1 0 1.665836 2.051835 -1.167614 13 1 0 0.293312 3.150085 0.601078 14 1 0 2.712872 -1.519953 -1.200666 15 8 0 -1.898912 -1.554659 -0.594902 16 8 0 -1.010978 0.773048 -1.370392 17 16 0 -1.663084 -0.163155 -0.533140 18 1 0 1.837194 -2.643627 0.327609 19 1 0 2.912604 0.105057 -1.952480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350463 0.000000 3 C 2.472795 1.475083 0.000000 4 C 2.875864 2.525231 1.487630 0.000000 5 C 2.434161 2.827203 2.527609 1.475942 0.000000 6 C 1.455478 2.439151 2.880816 2.474811 1.349440 7 H 4.043125 2.704360 2.137924 3.488736 4.664801 8 H 1.089505 2.136399 3.472956 3.964004 3.392129 9 H 2.134505 1.090916 2.188228 3.497322 3.917503 10 C 3.673914 2.443028 1.343484 2.488184 3.782424 11 C 4.216964 3.780097 2.486763 1.343136 2.443419 12 H 3.437200 3.915179 3.498978 2.190072 1.090887 13 H 2.184306 3.395975 3.967444 3.473991 2.134621 14 H 4.919266 4.222271 2.772681 2.141074 3.454388 15 O 4.003278 3.290664 3.207618 3.820023 4.378793 16 O 3.164027 3.294545 3.249463 2.877024 2.579396 17 S 3.005567 2.739248 2.933608 3.236461 3.346322 18 H 4.598586 3.453586 2.140699 2.773489 4.223363 19 H 4.873670 4.661216 3.486729 2.136101 2.701723 6 7 8 9 10 6 C 0.000000 7 H 4.878938 0.000000 8 H 2.182825 4.759564 0.000000 9 H 3.443092 2.440431 2.496630 0.000000 10 C 4.220195 1.080439 4.568868 2.639081 0.000000 11 C 3.676916 4.026940 5.303925 4.658610 2.946556 12 H 2.132183 5.615803 4.303809 5.004391 4.661845 13 H 1.087887 5.936959 2.461603 4.308858 5.305620 14 H 4.603001 3.730256 6.002325 4.927516 2.706499 15 O 4.508760 3.636221 4.607375 3.405697 3.455299 16 O 2.802164 4.920311 3.872126 4.067646 4.257796 17 S 3.307455 4.100905 3.602607 3.183456 3.708440 18 H 4.920635 1.801253 5.555406 3.719628 1.080645 19 H 4.042860 5.107230 5.933187 5.612046 4.026845 11 12 13 14 15 11 C 0.000000 12 H 2.642173 0.000000 13 H 4.571799 2.493641 0.000000 14 H 1.080379 3.722237 5.559660 0.000000 15 O 4.497835 5.103159 5.326428 4.651528 0.000000 16 O 3.664645 2.973507 3.352338 4.376497 2.609221 17 S 4.154638 4.048512 4.011421 4.629847 1.412697 18 H 2.705583 4.930762 6.002121 2.089277 3.999421 19 H 1.080404 2.441390 4.759574 1.801604 5.267671 16 17 18 19 16 O 0.000000 17 S 1.415172 0.000000 18 H 4.761193 4.375565 0.000000 19 H 4.022378 4.798268 3.729688 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): 1.2444133 0.9921781 0.8667018 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 342.7170011218 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000236 0.000067 0.000130 Rot= 1.000000 -0.000068 -0.000029 0.000072 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) = -0.586174166017E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-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 0.000417146 0.000215103 0.000387690 2 6 0.001812841 0.000472284 0.001479650 3 6 0.001234444 0.000369642 0.000943740 4 6 0.001422264 0.000418343 0.001001528 5 6 0.002521297 0.000698894 0.001848610 6 6 0.000795023 0.000276165 0.000587247 7 1 -0.000032024 -0.000010966 -0.000055808 8 1 -0.000016288 0.000007303 -0.000017623 9 1 0.000220798 0.000051060 0.000167514 10 6 -0.000072083 0.000042493 -0.000296921 11 6 -0.000289679 -0.000118270 -0.000176732 12 1 0.000343344 0.000067373 0.000292541 13 1 0.000034491 0.000013503 0.000030220 14 1 -0.000149984 -0.000011910 -0.000094879 15 8 -0.001126418 -0.000712255 0.000395052 16 8 -0.003855544 -0.000385898 -0.002863725 17 16 -0.003146324 -0.001363797 -0.003518778 18 1 -0.000083714 -0.000004250 -0.000081039 19 1 -0.000029590 -0.000024813 -0.000028288 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855544 RMS 0.001131620 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688704 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57611 # 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 -0.164669 1.284029 1.638876 2 6 0 -0.015587 -0.057381 1.670337 3 6 0 0.908315 -0.764821 0.764101 4 6 0 1.567024 0.045892 -0.295027 5 6 0 1.258625 1.488657 -0.325825 6 6 0 0.489594 2.080978 0.611019 7 1 0 0.680581 -2.670370 1.706468 8 1 0 -0.796763 1.809682 2.353769 9 1 0 -0.525552 -0.671229 2.414111 10 6 0 1.152394 -2.074408 0.938633 11 6 0 2.427006 -0.478487 -1.183643 12 1 0 1.692363 2.058394 -1.148828 13 1 0 0.296354 3.151618 0.603844 14 1 0 2.702964 -1.522741 -1.207968 15 8 0 -1.904252 -1.558101 -0.593077 16 8 0 -1.029283 0.771167 -1.384030 17 16 0 -1.670588 -0.166326 -0.541422 18 1 0 1.831946 -2.644683 0.321526 19 1 0 2.910678 0.103556 -1.954698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350035 0.000000 3 C 2.472713 1.474899 0.000000 4 C 2.876061 2.525466 1.487584 0.000000 5 C 2.434685 2.828164 2.527611 1.475680 0.000000 6 C 1.455912 2.439250 2.880509 2.474541 1.349048 7 H 4.044291 2.704379 2.137998 3.488530 4.664960 8 H 1.089461 2.136174 3.473096 3.964160 3.392330 9 H 2.134071 1.090905 2.187982 3.497509 3.918628 10 C 3.674792 2.442942 1.343523 2.487872 3.782270 11 C 4.217803 3.780052 2.486386 1.343198 2.443486 12 H 3.437951 3.916796 3.499224 2.189715 1.090900 13 H 2.184427 3.395937 3.967199 3.473918 2.134406 14 H 4.919940 4.221663 2.772051 2.141128 3.454390 15 O 4.010669 3.307908 3.222073 3.835542 4.399766 16 O 3.185678 3.323135 3.275364 2.907363 2.620899 17 S 3.020765 2.764556 2.951834 3.253902 3.371311 18 H 4.599637 3.453520 2.140759 2.772997 4.222826 19 H 4.874942 4.661524 3.486460 2.136174 2.702038 6 7 8 9 10 6 C 0.000000 7 H 4.879733 0.000000 8 H 2.183001 4.761555 0.000000 9 H 3.443299 2.439688 2.496420 0.000000 10 C 4.220648 1.080439 4.570336 2.638456 0.000000 11 C 3.677668 4.025803 5.304874 4.658173 2.945446 12 H 2.131719 5.615837 4.304160 5.006448 4.661450 13 H 1.087962 5.937925 2.461287 4.308915 5.306244 14 H 4.603750 3.728408 6.003258 4.926241 2.704903 15 O 4.519207 3.634062 4.610031 3.424987 3.457715 16 O 2.828924 4.931429 3.886350 4.093913 4.272210 17 S 3.323384 4.105026 3.612521 3.209550 3.714911 18 H 4.921137 1.801212 5.557112 3.719036 1.080660 19 H 4.044101 5.106088 5.934549 5.611993 4.025724 11 12 13 14 15 11 C 0.000000 12 H 2.641341 0.000000 13 H 4.573013 2.493158 0.000000 14 H 1.080375 3.721471 5.560942 0.000000 15 O 4.502680 5.130646 5.334485 4.648202 0.000000 16 O 3.680724 3.019873 3.372758 4.384368 2.610874 17 S 4.159347 4.077715 4.023586 4.627321 1.412198 18 H 2.704077 4.929540 6.002904 2.087290 3.997041 19 H 1.080388 2.440310 4.761461 1.801553 5.272443 16 17 18 19 16 O 0.000000 17 S 1.414268 0.000000 18 H 4.771120 4.376605 0.000000 19 H 4.036664 4.801893 3.727959 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): 1.2416248 0.9840088 0.8611815 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 342.2362009012 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000255 0.000080 0.000150 Rot= 1.000000 -0.000068 -0.000027 0.000070 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) = -0.648767200812E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.45D-02 Max=1.84D-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=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 0.000463959 0.000202410 0.000387993 2 6 0.001590514 0.000417076 0.001278556 3 6 0.001114708 0.000322840 0.000843269 4 6 0.001289418 0.000369078 0.000898480 5 6 0.002257989 0.000612202 0.001661534 6 6 0.000830149 0.000258381 0.000601725 7 1 -0.000026463 -0.000006458 -0.000045510 8 1 -0.000004174 0.000007338 -0.000009935 9 1 0.000188886 0.000044968 0.000142315 10 6 -0.000026239 0.000060097 -0.000213719 11 6 -0.000221454 -0.000058469 -0.000127331 12 1 0.000300846 0.000056902 0.000261536 13 1 0.000047054 0.000014789 0.000037642 14 1 -0.000128703 -0.000003640 -0.000081319 15 8 -0.001035362 -0.000644515 0.000345705 16 8 -0.003594840 -0.000392521 -0.002673874 17 16 -0.002954418 -0.001242679 -0.003220967 18 1 -0.000068068 -0.000001388 -0.000064375 19 1 -0.000023803 -0.000016410 -0.000021726 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594840 RMS 0.001039744 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667850 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88120 # 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 -0.161262 1.285433 1.641758 2 6 0 -0.004812 -0.054622 1.678875 3 6 0 0.915805 -0.762310 0.769757 4 6 0 1.575476 0.048561 -0.288588 5 6 0 1.274020 1.492652 -0.314467 6 6 0 0.495590 2.082883 0.615431 7 1 0 0.678484 -2.671139 1.703205 8 1 0 -0.796996 1.810742 2.353605 9 1 0 -0.511110 -0.668044 2.425479 10 6 0 1.152408 -2.074191 0.937436 11 6 0 2.425910 -0.478797 -1.184672 12 1 0 1.717881 2.064613 -1.130507 13 1 0 0.300732 3.153293 0.607450 14 1 0 2.693771 -1.525000 -1.214835 15 8 0 -1.909628 -1.561524 -0.591337 16 8 0 -1.047969 0.769092 -1.397993 17 16 0 -1.678319 -0.169491 -0.549717 18 1 0 1.827390 -2.645507 0.316273 19 1 0 2.909077 0.102552 -1.956549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349667 0.000000 3 C 2.472592 1.474738 0.000000 4 C 2.876169 2.525642 1.487539 0.000000 5 C 2.435117 2.828937 2.527591 1.475447 0.000000 6 C 1.456272 2.439312 2.880194 2.474241 1.348717 7 H 4.045171 2.704375 2.138054 3.488352 4.665064 8 H 1.089419 2.135977 3.473162 3.964226 3.392477 9 H 2.133702 1.090890 2.187781 3.497645 3.919516 10 C 3.675442 2.442857 1.343551 2.487608 3.782119 11 C 4.218374 3.779979 2.486080 1.343247 2.443505 12 H 3.438569 3.918094 3.499404 2.189424 1.090905 13 H 2.184521 3.395884 3.966939 3.473790 2.134233 14 H 4.920353 4.221128 2.771546 2.141171 3.454357 15 O 4.018539 3.324596 3.236416 3.850971 4.420437 16 O 3.208261 3.351686 3.301627 2.938096 2.662555 17 S 3.036582 2.789344 2.970173 3.271531 3.396229 18 H 4.600428 3.453453 2.140810 2.772601 4.222370 19 H 4.875859 4.661734 3.486240 2.136235 2.702262 6 7 8 9 10 6 C 0.000000 7 H 4.880310 0.000000 8 H 2.183138 4.763120 0.000000 9 H 3.443446 2.439099 2.496252 0.000000 10 C 4.220943 1.080441 4.571478 2.637957 0.000000 11 C 3.678139 4.024885 5.305518 4.657800 2.944560 12 H 2.131345 5.615837 4.304428 5.008080 4.661100 13 H 1.088031 5.938635 2.460998 4.308937 5.306678 14 H 4.604204 3.726926 6.003865 4.925193 2.703642 15 O 4.530239 3.632423 4.613329 3.443159 3.460641 16 O 2.857008 4.943001 3.901603 4.119772 4.287207 17 S 3.340156 4.109553 3.623166 3.234614 3.721897 18 H 4.921469 1.801173 5.558442 3.718561 1.080670 19 H 4.044961 5.105165 5.935513 5.611922 4.024829 11 12 13 14 15 11 C 0.000000 12 H 2.640677 0.000000 13 H 4.573856 2.492796 0.000000 14 H 1.080371 3.720860 5.561815 0.000000 15 O 4.507908 5.157363 5.343434 4.645575 0.000000 16 O 3.697374 3.065918 3.394880 4.392838 2.612455 17 S 4.164557 4.106424 4.036902 4.625469 1.411733 18 H 2.702905 4.928529 6.003462 2.085772 3.995507 19 H 1.080375 2.439462 4.762832 1.801506 5.277582 16 17 18 19 16 O 0.000000 17 S 1.413454 0.000000 18 H 4.781829 4.378423 0.000000 19 H 4.051479 4.805974 3.726606 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): 1.2389782 0.9757100 0.8555582 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 341.7538359874 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000279 0.000093 0.000171 Rot= 1.000000 -0.000067 -0.000024 0.000068 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) = -0.705896384568E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-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 0.000503371 0.000193352 0.000391138 2 6 0.001389203 0.000365131 0.001099375 3 6 0.000999787 0.000282112 0.000747632 4 6 0.001161528 0.000325055 0.000801174 5 6 0.002018037 0.000534088 0.001486791 6 6 0.000856077 0.000244391 0.000614250 7 1 -0.000020364 -0.000002718 -0.000035805 8 1 0.000006535 0.000007831 -0.000002597 9 1 0.000159630 0.000038808 0.000119700 10 6 0.000020053 0.000073756 -0.000139468 11 6 -0.000155045 -0.000011034 -0.000081491 12 1 0.000262807 0.000047949 0.000231879 13 1 0.000057658 0.000016058 0.000044343 14 1 -0.000108929 0.000002686 -0.000068776 15 8 -0.000950436 -0.000581858 0.000298136 16 8 -0.003351212 -0.000398618 -0.002493497 17 16 -0.002778030 -0.001128312 -0.002947743 18 1 -0.000053262 0.000000864 -0.000049649 19 1 -0.000017408 -0.000009542 -0.000015392 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351212 RMS 0.000955671 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005551206 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18628 # 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 -0.157241 1.286885 1.644934 2 6 0 0.005469 -0.051961 1.686899 3 6 0 0.923142 -0.759906 0.775237 4 6 0 1.583791 0.051134 -0.282307 5 6 0 1.289054 1.496480 -0.303349 6 6 0 0.502335 2.084846 0.620328 7 1 0 0.676782 -2.671625 1.700479 8 1 0 -0.796246 1.811867 2.354028 9 1 0 -0.497786 -0.664995 2.435851 10 6 0 1.152778 -2.073827 0.936658 11 6 0 2.425190 -0.478802 -1.185430 12 1 0 1.742311 2.070479 -1.112766 13 1 0 0.306476 3.155134 0.611948 14 1 0 2.685372 -1.526759 -1.221200 15 8 0 -1.915034 -1.564921 -0.589704 16 8 0 -1.067021 0.766812 -1.412259 17 16 0 -1.686290 -0.172639 -0.558022 18 1 0 1.823618 -2.646090 0.311880 19 1 0 2.907908 0.102017 -1.957970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.472438 1.474597 0.000000 4 C 2.876201 2.525768 1.487495 0.000000 5 C 2.435469 2.829550 2.527552 1.475242 0.000000 6 C 1.456571 2.439343 2.879876 2.473921 1.348437 7 H 4.045798 2.704346 2.138092 3.488198 4.665116 8 H 1.089379 2.135805 3.473167 3.964217 3.392579 9 H 2.133391 1.090873 2.187620 3.497740 3.920203 10 C 3.675893 2.442769 1.343569 2.487389 3.781968 11 C 4.218716 3.779883 2.485837 1.343285 2.443483 12 H 3.439073 3.919119 3.499524 2.189188 1.090904 13 H 2.184593 3.395819 3.966670 3.473621 2.134095 14 H 4.920546 4.220658 2.771152 2.141203 3.454292 15 O 4.026939 3.340703 3.250593 3.866252 4.440761 16 O 3.231811 3.380149 3.328175 2.969139 2.704290 17 S 3.053067 2.813589 2.988578 3.289305 3.421037 18 H 4.600992 3.453382 2.140852 2.772290 4.221985 19 H 4.876471 4.661860 3.486062 2.136287 2.702404 6 7 8 9 10 6 C 0.000000 7 H 4.880694 0.000000 8 H 2.183241 4.764309 0.000000 9 H 3.443544 2.438636 2.496121 0.000000 10 C 4.221102 1.080444 4.572335 2.637565 0.000000 11 C 3.678373 4.024161 5.305900 4.657481 2.943874 12 H 2.131047 5.615803 4.304626 5.009344 4.660789 13 H 1.088093 5.939120 2.460732 4.308926 5.306947 14 H 4.604408 3.725770 6.004194 4.924343 2.702680 15 O 4.541877 3.631424 4.617352 3.460121 3.464135 16 O 2.886434 4.955081 3.917955 4.145124 4.302806 17 S 3.357801 4.114592 3.634622 3.258563 3.729463 18 H 4.921655 1.801136 5.559446 3.718186 1.080675 19 H 4.045493 5.104436 5.936132 5.611838 4.024133 11 12 13 14 15 11 C 0.000000 12 H 2.640159 0.000000 13 H 4.574386 2.492536 0.000000 14 H 1.080365 3.720382 5.562347 0.000000 15 O 4.513545 5.183232 5.353316 4.643703 0.000000 16 O 3.714639 3.111525 3.418770 4.401979 2.613944 17 S 4.170329 4.134564 4.051422 4.624379 1.411303 18 H 2.702029 4.927702 6.003829 2.084672 3.994908 19 H 1.080364 2.438817 4.763764 1.801462 5.283143 16 17 18 19 16 O 0.000000 17 S 1.412722 0.000000 18 H 4.793364 4.381112 0.000000 19 H 4.066916 4.810608 3.725587 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): 1.2364668 0.9672896 0.8498315 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 341.2700293379 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000307 0.000106 0.000194 Rot= 1.000000 -0.000067 -0.000021 0.000065 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) = -0.758068309227E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.45D-02 Max=1.90D-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=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-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 0.000534610 0.000186898 0.000395512 2 6 0.001209284 0.000317478 0.000941773 3 6 0.000892038 0.000247149 0.000658863 4 6 0.001040614 0.000286184 0.000711056 5 6 0.001799669 0.000464164 0.001324762 6 6 0.000871348 0.000233082 0.000623063 7 1 -0.000014127 0.000000231 -0.000026974 8 1 0.000015770 0.000008613 0.000004227 9 1 0.000133387 0.000032888 0.000099727 10 6 0.000064669 0.000083538 -0.000075047 11 6 -0.000092752 0.000025011 -0.000040360 12 1 0.000228961 0.000040371 0.000203877 13 1 0.000066160 0.000017121 0.000050056 14 1 -0.000090810 0.000007251 -0.000057323 15 8 -0.000872245 -0.000524140 0.000253195 16 8 -0.003120748 -0.000402718 -0.002320280 17 16 -0.002615238 -0.001021547 -0.002699602 18 1 -0.000039629 0.000002580 -0.000036924 19 1 -0.000010961 -0.000004154 -0.000009600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120748 RMS 0.000878898 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005348486 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49136 # 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 -0.152599 1.288398 1.648437 2 6 0 0.015243 -0.049407 1.694413 3 6 0 0.930292 -0.757608 0.780515 4 6 0 1.591930 0.053608 -0.276217 5 6 0 1.303688 1.500139 -0.292515 6 6 0 0.509818 2.086878 0.625717 7 1 0 0.675565 -2.671842 1.698319 8 1 0 -0.794478 1.813086 2.355089 9 1 0 -0.485623 -0.662115 2.445203 10 6 0 1.153549 -2.073318 0.936306 11 6 0 2.424881 -0.478533 -1.185894 12 1 0 1.765583 2.075981 -1.095706 13 1 0 0.313571 3.157152 0.617360 14 1 0 2.677828 -1.528058 -1.227007 15 8 0 -1.920466 -1.568284 -0.588195 16 8 0 -1.086396 0.764321 -1.426786 17 16 0 -1.694511 -0.175760 -0.566337 18 1 0 1.820693 -2.646430 0.308354 19 1 0 2.907246 0.101903 -1.958929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.472263 1.474474 0.000000 4 C 2.876174 2.525853 1.487454 0.000000 5 C 2.435754 2.830029 2.527497 1.475060 0.000000 6 C 1.456819 2.439350 2.879559 2.473588 1.348200 7 H 4.046213 2.704294 2.138116 3.488064 4.665124 8 H 1.089342 2.135655 3.473124 3.964149 3.392646 9 H 2.133130 1.090855 2.187492 3.497801 3.920724 10 C 3.676178 2.442679 1.343579 2.487207 3.781816 11 C 4.218871 3.779771 2.485647 1.343314 2.443429 12 H 3.439481 3.919914 3.499592 2.188998 1.090897 13 H 2.184645 3.395742 3.966398 3.473423 2.133986 14 H 4.920561 4.220245 2.770852 2.141225 3.454203 15 O 4.035902 3.356227 3.264565 3.881339 4.460697 16 O 3.256321 3.408467 3.354919 3.000393 2.745998 17 S 3.070256 2.837290 3.007017 3.307185 3.445695 18 H 4.601366 3.453308 2.140887 2.772050 4.221655 19 H 4.876833 4.661918 3.485923 2.136330 2.702480 6 7 8 9 10 6 C 0.000000 7 H 4.880918 0.000000 8 H 2.183318 4.765181 0.000000 9 H 3.443602 2.438277 2.496024 0.000000 10 C 4.221147 1.080446 4.572952 2.637261 0.000000 11 C 3.678415 4.023604 5.306067 4.657209 2.943357 12 H 2.130813 5.615740 4.304766 5.010303 4.660508 13 H 1.088150 5.939418 2.460485 4.308889 5.307080 14 H 4.604413 3.724894 6.004296 4.923658 2.701973 15 O 4.554127 3.631165 4.622168 3.475834 3.468246 16 O 2.917161 4.967696 3.935441 4.169886 4.318999 17 S 3.376328 4.120237 3.646957 3.281361 3.737661 18 H 4.921719 1.801102 5.560174 3.717892 1.080677 19 H 4.045761 5.103873 5.936468 5.611743 4.023608 11 12 13 14 15 11 C 0.000000 12 H 2.639763 0.000000 13 H 4.574665 2.492361 0.000000 14 H 1.080359 3.720018 5.562607 0.000000 15 O 4.519606 5.208186 5.364143 4.642630 0.000000 16 O 3.732531 3.156557 3.444427 4.411837 2.615331 17 S 4.176711 4.162069 4.067165 4.624126 1.410907 18 H 2.701406 4.927026 6.004038 2.083931 3.995306 19 H 1.080354 2.438346 4.764342 1.801421 5.289162 16 17 18 19 16 O 0.000000 17 S 1.412065 0.000000 18 H 4.805737 4.384741 0.000000 19 H 4.083032 4.815867 3.724850 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): 1.2340823 0.9587613 0.8440049 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 340.7851436146 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000336 0.000118 0.000218 Rot= 1.000000 -0.000065 -0.000019 0.000063 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) = -0.805755523629E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.45D-02 Max=1.93D-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=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-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 0.000557257 0.000181844 0.000399647 2 6 0.001050794 0.000274864 0.000805196 3 6 0.000793093 0.000217380 0.000578268 4 6 0.000928172 0.000252149 0.000628935 5 6 0.001601478 0.000402116 0.001175829 6 6 0.000875203 0.000223300 0.000626584 7 1 -0.000008091 0.000002429 -0.000019166 8 1 0.000023509 0.000009502 0.000010387 9 1 0.000110426 0.000027471 0.000082403 10 6 0.000105692 0.000089800 -0.000020695 11 6 -0.000036430 0.000051106 -0.000004656 12 1 0.000199015 0.000034031 0.000177815 13 1 0.000072504 0.000017812 0.000054545 14 1 -0.000074480 0.000010291 -0.000047040 15 8 -0.000800963 -0.000471050 0.000211323 16 8 -0.002900453 -0.000403846 -0.002152816 17 16 -0.002464398 -0.000922941 -0.002475844 18 1 -0.000027445 0.000003848 -0.000026177 19 1 -0.000004884 -0.000000107 -0.000004538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900453 RMS 0.000808814 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081838 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79644 # 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 -0.147340 1.289982 1.652288 2 6 0 0.024519 -0.046962 1.701436 3 6 0 0.937237 -0.755415 0.785578 4 6 0 1.599862 0.055982 -0.270340 5 6 0 1.317886 1.503628 -0.282005 6 6 0 0.518003 2.088983 0.631586 7 1 0 0.674902 -2.671807 1.696738 8 1 0 -0.791687 1.814419 2.356823 9 1 0 -0.474613 -0.659422 2.453554 10 6 0 1.154749 -2.072671 0.936374 11 6 0 2.425003 -0.478025 -1.186053 12 1 0 1.787650 2.081118 -1.079415 13 1 0 0.321956 3.159349 0.623668 14 1 0 2.671178 -1.528943 -1.232216 15 8 0 -1.925925 -1.571605 -0.586829 16 8 0 -1.106036 0.761625 -1.441518 17 16 0 -1.702987 -0.178845 -0.574668 18 1 0 1.818650 -2.646532 0.305675 19 1 0 2.907138 0.102157 -1.959412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.472072 1.474366 0.000000 4 C 2.876103 2.525906 1.487414 0.000000 5 C 2.435985 2.830400 2.527430 1.474898 0.000000 6 C 1.457023 2.439337 2.879248 2.473253 1.347999 7 H 4.046459 2.704225 2.138128 3.487948 4.665095 8 H 1.089306 2.135524 3.473044 3.964038 3.392684 9 H 2.132911 1.090835 2.187391 3.497835 3.921112 10 C 3.676330 2.442589 1.343583 2.487056 3.781663 11 C 4.218884 3.779647 2.485503 1.343336 2.443350 12 H 3.439809 3.920521 3.499617 2.188845 1.090887 13 H 2.184681 3.395656 3.966127 3.473210 2.133901 14 H 4.920442 4.219880 2.770630 2.141240 3.454097 15 O 4.045453 3.371190 3.278317 3.896201 4.480210 16 O 3.281752 3.436586 3.381765 3.031744 2.787550 17 S 3.088175 2.860475 3.025472 3.325142 3.470164 18 H 4.601589 3.453233 2.140915 2.771866 4.221369 19 H 4.877002 4.661924 3.485816 2.136368 2.702506 6 7 8 9 10 6 C 0.000000 7 H 4.881013 0.000000 8 H 2.183373 4.765797 0.000000 9 H 3.443629 2.438002 2.495953 0.000000 10 C 4.221102 1.080449 4.573375 2.637031 0.000000 11 C 3.678314 4.023185 5.306069 4.656976 2.942981 12 H 2.130632 5.615650 4.304863 5.011014 4.660250 13 H 1.088201 5.939565 2.460257 4.308830 5.307105 14 H 4.604270 3.724248 6.004224 4.923106 2.701477 15 O 4.566970 3.631724 4.627823 3.490317 3.473005 16 O 2.949091 4.980848 3.954059 4.194002 4.335753 17 S 3.395716 4.126560 3.660220 3.303027 3.746529 18 H 4.921686 1.801070 5.560679 3.717667 1.080676 19 H 4.045827 5.103448 5.936585 5.611641 4.023222 11 12 13 14 15 11 C 0.000000 12 H 2.639470 0.000000 13 H 4.574756 2.492255 0.000000 14 H 1.080353 3.719745 5.562664 0.000000 15 O 4.526098 5.232176 5.375891 4.642380 0.000000 16 O 3.751031 3.200875 3.471777 4.422426 2.616615 17 S 4.183730 4.188884 4.084109 4.624764 1.410542 18 H 2.700989 4.926470 6.004121 2.083487 3.996732 19 H 1.080346 2.438019 4.764651 1.801382 5.295655 16 17 18 19 16 O 0.000000 17 S 1.411476 0.000000 18 H 4.818921 4.389351 0.000000 19 H 4.099839 4.821797 3.724341 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): 1.2318158 0.9501428 0.8380853 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 340.2997166318 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000366 0.000128 0.000242 Rot= 1.000000 -0.000064 -0.000016 0.000060 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) = -0.849388588694E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.45D-02 Max=1.95D-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=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-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 0.000571289 0.000177081 0.000402340 2 6 0.000913395 0.000237698 0.000688795 3 6 0.000703962 0.000192119 0.000506601 4 6 0.000825217 0.000222535 0.000555157 5 6 0.001422229 0.000347623 0.001040221 6 6 0.000867630 0.000213995 0.000623694 7 1 -0.000002524 0.000003985 -0.000012445 8 1 0.000029766 0.000010346 0.000015743 9 1 0.000090861 0.000022746 0.000067656 10 6 0.000141577 0.000093041 0.000023810 11 6 0.000012604 0.000068860 0.000025236 12 1 0.000172660 0.000028764 0.000153938 13 1 0.000076706 0.000018025 0.000057669 14 1 -0.000060006 0.000012092 -0.000037962 15 8 -0.000736448 -0.000422280 0.000172663 16 8 -0.002688346 -0.000401467 -0.001990590 17 16 -0.002324161 -0.000832704 -0.002274918 18 1 -0.000016926 0.000004746 -0.000017311 19 1 0.000000516 0.000002796 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688346 RMS 0.000744769 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004781061 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10152 # 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 -0.141487 1.291643 1.656501 2 6 0 0.033325 -0.044623 1.708006 3 6 0 0.943972 -0.753318 0.790428 4 6 0 1.607569 0.058259 -0.264688 5 6 0 1.331620 1.506948 -0.271849 6 6 0 0.526828 2.091159 0.637905 7 1 0 0.674838 -2.671546 1.695729 8 1 0 -0.787888 1.815879 2.359249 9 1 0 -0.464695 -0.656920 2.460965 10 6 0 1.156391 -2.071898 0.936846 11 6 0 2.425561 -0.477312 -1.185909 12 1 0 1.808488 2.085894 -1.063953 13 1 0 0.331528 3.161716 0.630823 14 1 0 2.665434 -1.529461 -1.236806 15 8 0 -1.931413 -1.574876 -0.585620 16 8 0 -1.125863 0.758731 -1.456389 17 16 0 -1.711723 -0.181889 -0.583023 18 1 0 1.817485 -2.646407 0.303798 19 1 0 2.907600 0.102720 -1.959429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.471876 1.474272 0.000000 4 C 2.876004 2.525935 1.487376 0.000000 5 C 2.436172 2.830684 2.527352 1.474755 0.000000 6 C 1.457191 2.439308 2.878945 2.472925 1.347830 7 H 4.046578 2.704148 2.138131 3.487844 4.665034 8 H 1.089272 2.135410 3.472941 3.963898 3.392703 9 H 2.132727 1.090816 2.187311 3.497848 3.921396 10 C 3.676384 2.442501 1.343582 2.486928 3.781506 11 C 4.218795 3.779518 2.485396 1.343352 2.443256 12 H 3.440073 3.920977 3.499606 2.188721 1.090876 13 H 2.184704 3.395565 3.965861 3.472991 2.133836 14 H 4.920229 4.219557 2.770470 2.141249 3.453981 15 O 4.055598 3.385645 3.291854 3.910821 4.499275 16 O 3.308032 3.464461 3.408621 3.063080 2.828813 17 S 3.106832 2.883201 3.043947 3.343158 3.494415 18 H 4.601697 3.453159 2.140938 2.771724 4.221113 19 H 4.877030 4.661894 3.485735 2.136400 2.702498 6 7 8 9 10 6 C 0.000000 7 H 4.881010 0.000000 8 H 2.183411 4.766216 0.000000 9 H 3.443632 2.437794 2.495904 0.000000 10 C 4.220991 1.080452 4.573649 2.636858 0.000000 11 C 3.678115 4.022876 5.305952 4.656772 2.942717 12 H 2.130493 5.615536 4.304926 5.011530 4.660006 13 H 1.088248 5.939599 2.460046 4.308756 5.307049 14 H 4.604027 3.723787 6.004027 4.922656 2.701149 15 O 4.580368 3.633151 4.634341 3.503653 3.478429 16 O 2.982082 4.994515 3.973774 4.217449 4.353013 17 S 3.415922 4.133615 3.674440 3.323642 3.756090 18 H 4.921580 1.801040 5.561011 3.717495 1.080673 19 H 4.045752 5.103133 5.936542 5.611534 4.022947 11 12 13 14 15 11 C 0.000000 12 H 2.639257 0.000000 13 H 4.574714 2.492201 0.000000 14 H 1.080346 3.719547 5.562580 0.000000 15 O 4.533014 5.255179 5.388501 4.642964 0.000000 16 O 3.770089 3.244346 3.500682 4.433731 2.617799 17 S 4.191403 4.214976 4.102194 4.626325 1.410207 18 H 2.700732 4.926002 6.004107 2.083277 3.999185 19 H 1.080339 2.437807 4.764767 1.801346 5.302615 16 17 18 19 16 O 0.000000 17 S 1.410946 0.000000 18 H 4.832859 4.394953 0.000000 19 H 4.117308 4.828420 3.724010 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): 1.2296577 0.9414536 0.8320819 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 339.8143712817 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000396 0.000137 0.000266 Rot= 1.000000 -0.000062 -0.000014 0.000057 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) = -0.889352333240E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=1.45D-02 Max=1.98D-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=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-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 0.000577059 0.000171746 0.000402721 2 6 0.000796273 0.000206046 0.000591357 3 6 0.000625116 0.000170662 0.000444094 4 6 0.000732293 0.000196854 0.000489700 5 6 0.001260771 0.000300244 0.000917928 6 6 0.000849274 0.000204389 0.000613855 7 1 0.000002396 0.000005011 -0.000006805 8 1 0.000034613 0.000011019 0.000020218 9 1 0.000074668 0.000018814 0.000055384 10 6 0.000171261 0.000093833 0.000059059 11 6 0.000053615 0.000079926 0.000049329 12 1 0.000149566 0.000024413 0.000132410 13 1 0.000078860 0.000017722 0.000059367 14 1 -0.000047422 0.000012931 -0.000030094 15 8 -0.000678333 -0.000377548 0.000137142 16 8 -0.002483436 -0.000395441 -0.001833875 17 16 -0.002193432 -0.000750724 -0.002094700 18 1 -0.000008185 0.000005346 -0.000010188 19 1 0.000005045 0.000004757 0.000003101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483436 RMS 0.000686130 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474761 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40660 # 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 -0.135069 1.293383 1.661076 2 6 0 0.041717 -0.042382 1.714182 3 6 0 0.950508 -0.751310 0.795077 4 6 0 1.615044 0.060443 -0.259261 5 6 0 1.344873 1.510105 -0.262067 6 6 0 0.536215 2.093400 0.644629 7 1 0 0.675391 -2.671086 1.695275 8 1 0 -0.783120 1.817470 2.362363 9 1 0 -0.455757 -0.654602 2.467536 10 6 0 1.158472 -2.071011 0.937697 11 6 0 2.426544 -0.476429 -1.185470 12 1 0 1.828099 2.090324 -1.049354 13 1 0 0.342148 3.164231 0.638740 14 1 0 2.660586 -1.529662 -1.240775 15 8 0 -1.936938 -1.578089 -0.584586 16 8 0 -1.145792 0.755654 -1.471333 17 16 0 -1.720725 -0.184886 -0.591414 18 1 0 1.817163 -2.646074 0.302659 19 1 0 2.908617 0.103537 -1.959009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.471680 1.474189 0.000000 4 C 2.875888 2.525947 1.487340 0.000000 5 C 2.436323 2.830899 2.527267 1.474626 0.000000 6 C 1.457330 2.439269 2.878654 2.472611 1.347686 7 H 4.046606 2.704068 2.138126 3.487751 4.664949 8 H 1.089240 2.135310 3.472821 3.963742 3.392707 9 H 2.132572 1.090796 2.187247 3.497846 3.921601 10 C 3.676367 2.442418 1.343578 2.486818 3.781346 11 C 4.218639 3.779389 2.485319 1.343364 2.443155 12 H 3.440286 3.921317 3.499568 2.188620 1.090863 13 H 2.184715 3.395468 3.965603 3.472776 2.133786 14 H 4.919960 4.219271 2.770359 2.141252 3.453861 15 O 4.066334 3.399677 3.305205 3.925200 4.517880 16 O 3.335071 3.492069 3.435409 3.094294 2.869658 17 S 3.126226 2.905560 3.062463 3.361229 3.518430 18 H 4.601720 3.453088 2.140957 2.771613 4.220877 19 H 4.876963 4.661839 3.485678 2.136430 2.702470 6 7 8 9 10 6 C 0.000000 7 H 4.880937 0.000000 8 H 2.183436 4.766487 0.000000 9 H 3.443619 2.437639 2.495871 0.000000 10 C 4.220831 1.080454 4.573811 2.636732 0.000000 11 C 3.677857 4.022654 5.305756 4.656592 2.942539 12 H 2.130388 5.615402 4.304966 5.011898 4.659773 13 H 1.088291 5.939549 2.459852 4.308670 5.306932 14 H 4.603725 3.723471 6.003750 4.922285 2.700952 15 O 4.594266 3.635473 4.641727 3.515988 3.484520 16 O 3.015959 5.008658 3.994523 4.240243 4.370709 17 S 3.436883 4.141438 3.689625 3.343344 3.766354 18 H 4.921421 1.801013 5.561212 3.717366 1.080668 19 H 4.045588 5.102904 5.936392 5.611425 4.022757 11 12 13 14 15 11 C 0.000000 12 H 2.639107 0.000000 13 H 4.574589 2.492186 0.000000 14 H 1.080340 3.719405 5.562407 0.000000 15 O 4.540340 5.277192 5.401885 4.644368 0.000000 16 O 3.789635 3.286859 3.530951 4.445711 2.618890 17 S 4.199731 4.240334 4.121323 4.628820 1.409897 18 H 2.700598 4.925598 6.004021 2.083248 4.002632 19 H 1.080333 2.437686 4.764758 1.801311 5.310020 16 17 18 19 16 O 0.000000 17 S 1.410468 0.000000 18 H 4.847463 4.401529 0.000000 19 H 4.135375 4.835733 3.723812 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): 1.2275980 0.9327126 0.8260053 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 339.3297218787 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000425 0.000144 0.000288 Rot= 1.000000 -0.000060 -0.000012 0.000054 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) = -0.925986374972E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=1.45D-02 Max=2.00D-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=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-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 0.000575255 0.000165341 0.000400315 2 6 0.000698199 0.000179635 0.000511370 3 6 0.000556507 0.000152339 0.000390579 4 6 0.000649510 0.000174602 0.000432253 5 6 0.001115924 0.000259430 0.000808627 6 6 0.000821333 0.000194011 0.000597140 7 1 0.000006555 0.000005625 -0.000002193 8 1 0.000038153 0.000011449 0.000023775 9 1 0.000061674 0.000015679 0.000045431 10 6 0.000194253 0.000092711 0.000085882 11 6 0.000086385 0.000085822 0.000067938 12 1 0.000129403 0.000020831 0.000113291 13 1 0.000079136 0.000016948 0.000059682 14 1 -0.000036677 0.000013075 -0.000023387 15 8 -0.000626091 -0.000336567 0.000104586 16 8 -0.002285598 -0.000385969 -0.001683457 17 16 -0.002071296 -0.000676651 -0.001932873 18 1 -0.000001236 0.000005709 -0.000004643 19 1 0.000008611 0.000005980 0.000005684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285598 RMS 0.000632328 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185986 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71169 # 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 -0.128127 1.295196 1.666006 2 6 0 0.049767 -0.040229 1.720034 3 6 0 0.956871 -0.749380 0.799553 4 6 0 1.622293 0.062541 -0.254050 5 6 0 1.357638 1.513106 -0.252665 6 6 0 0.546072 2.095691 0.651704 7 1 0 0.676557 -2.670453 1.695345 8 1 0 -0.777438 1.819189 2.366150 9 1 0 -0.447642 -0.652449 2.473401 10 6 0 1.160974 -2.070026 0.938898 11 6 0 2.427930 -0.475409 -1.184753 12 1 0 1.846506 2.094425 -1.035627 13 1 0 0.353647 3.166866 0.647312 14 1 0 2.656601 -1.529593 -1.244138 15 8 0 -1.942507 -1.581238 -0.583742 16 8 0 -1.165738 0.752407 -1.486287 17 16 0 -1.729998 -0.187831 -0.599856 18 1 0 1.817613 -2.645558 0.302173 19 1 0 2.910150 0.104555 -1.958193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.471488 1.474116 0.000000 4 C 2.875765 2.525946 1.487306 0.000000 5 C 2.436448 2.831063 2.527176 1.474511 0.000000 6 C 1.457445 2.439222 2.878376 2.472315 1.347564 7 H 4.046572 2.703988 2.138116 3.487665 4.664845 8 H 1.089209 2.135221 3.472694 3.963580 3.392703 9 H 2.132440 1.090776 2.187195 3.497832 3.921748 10 C 3.676301 2.442342 1.343571 2.486721 3.781182 11 C 4.218447 3.779263 2.485265 1.343373 2.443053 12 H 3.440460 3.921567 3.499509 2.188536 1.090850 13 H 2.184718 3.395370 3.965355 3.472571 2.133748 14 H 4.919663 4.219017 2.770286 2.141252 3.453743 15 O 4.077648 3.413393 3.318416 3.939353 4.536027 16 O 3.362768 3.519406 3.462065 3.125290 2.909968 17 S 3.146346 2.927668 3.081062 3.379367 3.542207 18 H 4.601684 3.453021 2.140971 2.771522 4.220653 19 H 4.876841 4.661771 3.485638 2.136457 2.702432 6 7 8 9 10 6 C 0.000000 7 H 4.880814 0.000000 8 H 2.183451 4.766651 0.000000 9 H 3.443592 2.437526 2.495849 0.000000 10 C 4.220638 1.080455 4.573892 2.636640 0.000000 11 C 3.677570 4.022498 5.305514 4.656431 2.942426 12 H 2.130310 5.615251 4.304989 5.012157 4.659545 13 H 1.088330 5.939439 2.459674 4.308577 5.306773 14 H 4.603394 3.723264 6.003428 4.921972 2.700854 15 O 4.608596 3.638697 4.649962 3.527519 3.491267 16 O 3.050526 5.023226 4.016226 4.262442 4.388763 17 S 3.458521 4.150043 3.705765 3.362323 3.777319 18 H 4.921223 1.800988 5.561319 3.717271 1.080662 19 H 4.045375 5.102739 5.936180 5.611315 4.022631 11 12 13 14 15 11 C 0.000000 12 H 2.639003 0.000000 13 H 4.574416 2.492197 0.000000 14 H 1.080334 3.719306 5.562186 0.000000 15 O 4.548054 5.298237 5.415931 4.646567 0.000000 16 O 3.809581 3.328321 3.562357 4.458300 2.619896 17 S 4.208702 4.264970 4.141376 4.632243 1.409610 18 H 2.700552 4.925240 6.003882 2.083352 4.007010 19 H 1.080326 2.437632 4.764674 1.801278 5.317829 16 17 18 19 16 O 0.000000 17 S 1.410034 0.000000 18 H 4.862628 4.409039 0.000000 19 H 4.153947 4.843712 3.723710 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): 1.2256265 0.9239375 0.8198663 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 338.8462993784 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000452 0.000149 0.000308 Rot= 1.000000 -0.000057 -0.000010 0.000051 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) = -0.959589236589E-02 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.02D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-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 0.000566876 0.000157727 0.000395028 2 6 0.000617516 0.000157934 0.000447021 3 6 0.000497698 0.000136581 0.000345555 4 6 0.000576576 0.000155301 0.000382338 5 6 0.000986474 0.000224500 0.000711675 6 6 0.000785332 0.000182692 0.000574187 7 1 0.000009921 0.000005927 0.000001474 8 1 0.000040524 0.000011604 0.000026440 9 1 0.000051589 0.000013271 0.000037616 10 6 0.000210557 0.000090143 0.000105276 11 6 0.000111185 0.000087884 0.000081593 12 1 0.000111841 0.000017882 0.000096538 13 1 0.000077774 0.000015802 0.000058736 14 1 -0.000027672 0.000012738 -0.000017759 15 8 -0.000579129 -0.000299074 0.000074804 16 8 -0.002095330 -0.000373467 -0.001540390 17 16 -0.001956952 -0.000609975 -0.001787165 18 1 0.000004007 0.000005880 -0.000000491 19 1 0.000011212 0.000006649 0.000007524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095330 RMS 0.000582886 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928127 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.01678 # 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 -0.120702 1.297076 1.671281 2 6 0 0.057566 -0.038148 1.725648 3 6 0 0.963096 -0.747516 0.803888 4 6 0 1.629330 0.064561 -0.249035 5 6 0 1.369919 1.515960 -0.243642 6 6 0 0.556301 2.098019 0.659065 7 1 0 0.678314 -2.669674 1.695901 8 1 0 -0.770908 1.821025 2.370582 9 1 0 -0.440165 -0.650433 2.478722 10 6 0 1.163871 -2.068958 0.940414 11 6 0 2.429687 -0.474279 -1.183780 12 1 0 1.863751 2.098221 -1.022762 13 1 0 0.365842 3.169587 0.656414 14 1 0 2.653431 -1.529296 -1.246923 15 8 0 -1.948132 -1.584317 -0.583104 16 8 0 -1.185617 0.749008 -1.501197 17 16 0 -1.739549 -0.190723 -0.608364 18 1 0 1.818745 -2.644889 0.302246 19 1 0 2.912141 0.105727 -1.957034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.471304 1.474051 0.000000 4 C 2.875642 2.525938 1.487274 0.000000 5 C 2.436553 2.831188 2.527082 1.474408 0.000000 6 C 1.457539 2.439169 2.878111 2.472041 1.347460 7 H 4.046498 2.703913 2.138102 3.487585 4.664727 8 H 1.089179 2.135142 3.472563 3.963420 3.392693 9 H 2.132325 1.090756 2.187151 3.497811 3.921852 10 C 3.676204 2.442272 1.343562 2.486634 3.781015 11 C 4.218241 3.779145 2.485231 1.343379 2.442953 12 H 3.440603 3.921751 3.499435 2.188465 1.090838 13 H 2.184714 3.395270 3.965117 3.472380 2.133718 14 H 4.919360 4.218793 2.770242 2.141248 3.453630 15 O 4.089521 3.426923 3.331550 3.953306 4.553724 16 O 3.391023 3.546498 3.488548 3.155995 2.949647 17 S 3.167175 2.949664 3.099800 3.397592 3.565750 18 H 4.601608 3.452959 2.140982 2.771445 4.220438 19 H 4.876691 4.661700 3.485612 2.136483 2.702391 6 7 8 9 10 6 C 0.000000 7 H 4.880657 0.000000 8 H 2.183460 4.766741 0.000000 9 H 3.443556 2.437445 2.495834 0.000000 10 C 4.220426 1.080456 4.573916 2.636576 0.000000 11 C 3.677278 4.022391 5.305253 4.656286 2.942362 12 H 2.130251 5.615088 4.305002 5.012336 4.659321 13 H 1.088365 5.939288 2.459510 4.308481 5.306586 14 H 4.603060 3.723139 6.003090 4.921703 2.700827 15 O 4.623285 3.642812 4.659020 3.538485 3.498649 16 O 3.085586 5.038161 4.038796 4.284143 4.407095 17 S 3.480753 4.159435 3.722836 3.380803 3.788974 18 H 4.921002 1.800964 5.561358 3.717200 1.080656 19 H 4.045144 5.102623 5.935937 5.611208 4.022550 11 12 13 14 15 11 C 0.000000 12 H 2.638933 0.000000 13 H 4.574224 2.492225 0.000000 14 H 1.080328 3.719237 5.561947 0.000000 15 O 4.556127 5.318349 5.430514 4.649523 0.000000 16 O 3.829832 3.368667 3.594650 4.471422 2.620826 17 S 4.218298 4.288911 4.162212 4.636573 1.409344 18 H 2.700568 4.924912 6.003706 2.083547 4.012233 19 H 1.080320 2.437626 4.764555 1.801246 5.325991 16 17 18 19 16 O 0.000000 17 S 1.409640 0.000000 18 H 4.878230 4.417420 0.000000 19 H 4.172915 4.852320 3.723673 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): 1.2237329 0.9151431 0.8136754 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 338.3645118012 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000476 0.000153 0.000326 Rot= 1.000000 -0.000055 -0.000010 0.000048 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) = -0.990424760414E-02 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.04D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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 0.000553084 0.000149034 0.000387095 2 6 0.000552302 0.000140239 0.000396351 3 6 0.000447904 0.000122922 0.000308260 4 6 0.000512858 0.000138508 0.000339305 5 6 0.000871092 0.000194722 0.000626166 6 6 0.000743066 0.000170520 0.000546034 7 1 0.000012516 0.000005999 0.000004306 8 1 0.000041891 0.000011498 0.000028294 9 1 0.000044044 0.000011468 0.000031725 10 6 0.000220597 0.000086497 0.000118320 11 6 0.000128687 0.000087215 0.000090988 12 1 0.000096571 0.000015448 0.000082021 13 1 0.000075039 0.000014418 0.000056715 14 1 -0.000020250 0.000012105 -0.000013096 15 8 -0.000536846 -0.000264859 0.000047632 16 8 -0.001913510 -0.000358488 -0.001405787 17 16 -0.001849664 -0.000550053 -0.001655496 18 1 0.000007709 0.000005895 0.000002460 19 1 0.000012909 0.000006912 0.000008710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913510 RMS 0.000537415 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705879 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32188 # 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 -0.112837 1.299013 1.676885 2 6 0 0.065213 -0.036125 1.731116 3 6 0 0.969226 -0.745707 0.808126 4 6 0 1.636176 0.066512 -0.244194 5 6 0 1.381719 1.518674 -0.234991 6 6 0 0.566800 2.100364 0.666647 7 1 0 0.680630 -2.668776 1.696903 8 1 0 -0.763598 1.822963 2.375623 9 1 0 -0.433117 -0.648522 2.483672 10 6 0 1.167125 -2.067823 0.942211 11 6 0 2.431777 -0.473064 -1.182574 12 1 0 1.879880 2.101736 -1.010733 13 1 0 0.378543 3.172356 0.665912 14 1 0 2.651019 -1.528809 -1.249163 15 8 0 -1.953821 -1.587322 -0.582689 16 8 0 -1.205352 0.745471 -1.516021 17 16 0 -1.749385 -0.193557 -0.616955 18 1 0 1.820450 -2.644096 0.302776 19 1 0 2.914517 0.107013 -1.955586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.471130 1.473994 0.000000 4 C 2.875526 2.525927 1.487245 0.000000 5 C 2.436641 2.831283 2.526987 1.474316 0.000000 6 C 1.457618 2.439112 2.877860 2.471790 1.347370 7 H 4.046399 2.703842 2.138086 3.487510 4.664599 8 H 1.089151 2.135071 3.472434 3.963266 3.392681 9 H 2.132224 1.090736 2.187114 3.497785 3.921926 10 C 3.676089 2.442208 1.343553 2.486554 3.780848 11 C 4.218036 3.779038 2.485211 1.343385 2.442859 12 H 3.440723 3.921887 3.499353 2.188404 1.090826 13 H 2.184704 3.395170 3.964889 3.472204 2.133694 14 H 4.919068 4.218597 2.770219 2.141242 3.453523 15 O 4.101930 3.440408 3.344681 3.967093 4.570989 16 O 3.419743 3.573391 3.514834 3.186347 2.988615 17 S 3.188692 2.971697 3.118745 3.415934 3.589073 18 H 4.601508 3.452901 2.140991 2.771376 4.220229 19 H 4.876534 4.661630 3.485598 2.136507 2.702352 6 7 8 9 10 6 C 0.000000 7 H 4.880479 0.000000 8 H 2.183463 4.766779 0.000000 9 H 3.443514 2.437388 2.495823 0.000000 10 C 4.220202 1.080456 4.573902 2.636530 0.000000 11 C 3.676995 4.022320 5.304992 4.656154 2.942330 12 H 2.130207 5.614916 4.305009 5.012459 4.659102 13 H 1.088397 5.939109 2.459361 4.308382 5.306380 14 H 4.602737 3.723072 6.002755 4.921469 2.700851 15 O 4.638254 3.647796 4.668864 3.549149 3.506638 16 O 3.120945 5.053404 4.062146 4.305474 4.425627 17 S 3.503487 4.169606 3.740809 3.399035 3.801302 18 H 4.920766 1.800942 5.561350 3.717148 1.080648 19 H 4.044914 5.102542 5.935688 5.611105 4.022501 11 12 13 14 15 11 C 0.000000 12 H 2.638886 0.000000 13 H 4.574031 2.492263 0.000000 14 H 1.080323 3.719189 5.561709 0.000000 15 O 4.564527 5.337569 5.445499 4.653189 0.000000 16 O 3.850289 3.407848 3.627578 4.484992 2.621686 17 S 4.228494 4.312192 4.183682 4.641781 1.409094 18 H 2.700622 4.924607 6.003505 2.083800 4.018202 19 H 1.080313 2.437652 4.764425 1.801216 5.334448 16 17 18 19 16 O 0.000000 17 S 1.409279 0.000000 18 H 4.894146 4.426597 0.000000 19 H 4.192156 4.861508 3.723678 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): 1.2219069 0.9063420 0.8074427 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 337.8846351839 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000498 0.000156 0.000342 Rot= 1.000000 -0.000052 -0.000009 0.000045 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) = -0.101872931775E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.06D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-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 0.000535159 0.000139587 0.000376982 2 6 0.000500452 0.000125786 0.000357305 3 6 0.000406104 0.000110977 0.000277786 4 6 0.000457473 0.000123803 0.000302422 5 6 0.000768428 0.000169377 0.000551026 6 6 0.000696335 0.000157731 0.000513988 7 1 0.000014417 0.000005906 0.000006423 8 1 0.000042437 0.000011170 0.000029446 9 1 0.000038633 0.000010130 0.000027519 10 6 0.000225109 0.000082067 0.000126122 11 6 0.000139824 0.000084690 0.000096861 12 1 0.000083286 0.000013432 0.000069526 13 1 0.000071231 0.000012929 0.000053850 14 1 -0.000014218 0.000011293 -0.000009270 15 8 -0.000498679 -0.000233631 0.000022964 16 8 -0.001741187 -0.000341661 -0.001280566 17 16 -0.001748698 -0.000496270 -0.001536141 18 1 0.000010080 0.000005783 0.000004407 19 1 0.000013815 0.000006901 0.000009350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748698 RMS 0.000495613 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518568 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.62699 # 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 -0.104572 1.300994 1.682805 2 6 0 0.072811 -0.034144 1.736532 3 6 0 0.975309 -0.743943 0.812309 4 6 0 1.642852 0.068401 -0.239498 5 6 0 1.393048 1.521259 -0.226700 6 6 0 0.577472 2.102708 0.674383 7 1 0 0.683462 -2.667782 1.698311 8 1 0 -0.755576 1.824988 2.381242 9 1 0 -0.426283 -0.646683 2.488436 10 6 0 1.170699 -2.066637 0.944252 11 6 0 2.434159 -0.471785 -1.181160 12 1 0 1.894940 2.104995 -0.999510 13 1 0 0.391560 3.175138 0.675673 14 1 0 2.649303 -1.528164 -1.250895 15 8 0 -1.959587 -1.590246 -0.582514 16 8 0 -1.224874 0.741812 -1.530729 17 16 0 -1.759510 -0.196332 -0.625643 18 1 0 1.822611 -2.643211 0.303661 19 1 0 2.917200 0.108380 -1.953908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.470966 1.473942 0.000000 4 C 2.875418 2.525914 1.487217 0.000000 5 C 2.436718 2.831357 2.526893 1.474233 0.000000 6 C 1.457684 2.439052 2.877624 2.471562 1.347294 7 H 4.046286 2.703776 2.138067 3.487439 4.664467 8 H 1.089123 2.135005 3.472307 3.963122 3.392669 9 H 2.132133 1.090716 2.187081 3.497756 3.921978 10 C 3.675965 2.442149 1.343542 2.486479 3.780683 11 C 4.217843 3.778944 2.485203 1.343389 2.442771 12 H 3.440825 3.921988 3.499265 2.188351 1.090815 13 H 2.184691 3.395072 3.964672 3.472043 2.133675 14 H 4.918797 4.218427 2.770211 2.141234 3.453423 15 O 4.114854 3.453993 3.357883 3.980746 4.587835 16 O 3.448849 3.600151 3.540917 3.216304 3.026804 17 S 3.210879 2.993924 3.137964 3.434423 3.612188 18 H 4.601395 3.452847 2.140996 2.771313 4.220026 19 H 4.876384 4.661567 3.485592 2.136530 2.702316 6 7 8 9 10 6 C 0.000000 7 H 4.880291 0.000000 8 H 2.183463 4.766782 0.000000 9 H 3.443467 2.437350 2.495813 0.000000 10 C 4.219974 1.080454 4.573863 2.636499 0.000000 11 C 3.676730 4.022275 5.304741 4.656034 2.942322 12 H 2.130175 5.614741 4.305011 5.012542 4.658889 13 H 1.088426 5.938915 2.459226 4.308282 5.306166 14 H 4.602435 3.723046 6.002437 4.921264 2.700906 15 O 4.653426 3.653622 4.679457 3.559785 3.515204 16 O 3.156423 5.068903 4.086199 4.326587 4.444287 17 S 3.526633 4.180543 3.759651 3.417280 3.814281 18 H 4.920524 1.800920 5.561312 3.717108 1.080641 19 H 4.044699 5.102486 5.935449 5.611009 4.022474 11 12 13 14 15 11 C 0.000000 12 H 2.638854 0.000000 13 H 4.573848 2.492306 0.000000 14 H 1.080318 3.719153 5.561485 0.000000 15 O 4.573220 5.355938 5.460752 4.657517 0.000000 16 O 3.870858 3.445823 3.660894 4.498927 2.622482 17 S 4.239262 4.334846 4.205632 4.647833 1.408860 18 H 2.700699 4.924322 6.003289 2.084081 4.024807 19 H 1.080305 2.437697 4.764300 1.801186 5.343137 16 17 18 19 16 O 0.000000 17 S 1.408946 0.000000 18 H 4.910248 4.436487 0.000000 19 H 4.211543 4.871218 3.723707 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): 1.2201377 0.8975445 0.8011773 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 337.4068380801 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000516 0.000157 0.000357 Rot= 1.000000 -0.000050 -0.000010 0.000042 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) = -0.104471849158E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-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 0.000514399 0.000129767 0.000365326 2 6 0.000459798 0.000113845 0.000327868 3 6 0.000371154 0.000100444 0.000253118 4 6 0.000409394 0.000110850 0.000270925 5 6 0.000677091 0.000147745 0.000485070 6 6 0.000646890 0.000144657 0.000479438 7 1 0.000015714 0.000005695 0.000007948 8 1 0.000042347 0.000010673 0.000030037 9 1 0.000034945 0.000009120 0.000024735 10 6 0.000225021 0.000077098 0.000129758 11 6 0.000145689 0.000080976 0.000099967 12 1 0.000071709 0.000011757 0.000058816 13 1 0.000066641 0.000011452 0.000050371 14 1 -0.000009371 0.000010392 -0.000006151 15 8 -0.000464121 -0.000205193 0.000000747 16 8 -0.001579357 -0.000323585 -0.001165401 17 16 -0.001653368 -0.000447969 -0.001427671 18 1 0.000011355 0.000005566 0.000005543 19 1 0.000014071 0.000006708 0.000009557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653368 RMS 0.000457241 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361394 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93210 # 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 -0.095941 1.303009 1.689030 2 6 0 0.080464 -0.032192 1.741991 3 6 0 0.981389 -0.742216 0.816483 4 6 0 1.649381 0.070234 -0.234921 5 6 0 1.403908 1.523721 -0.218760 6 6 0 0.588219 2.105034 0.682211 7 1 0 0.686769 -2.666715 1.700084 8 1 0 -0.746900 1.827081 2.387408 9 1 0 -0.419451 -0.644885 2.493195 10 6 0 1.174552 -2.065417 0.946505 11 6 0 2.436793 -0.470457 -1.179558 12 1 0 1.908967 2.108017 -0.989064 13 1 0 0.404713 3.177899 0.685567 14 1 0 2.648228 -1.527388 -1.252150 15 8 0 -1.965438 -1.593085 -0.582592 16 8 0 -1.244124 0.738045 -1.545303 17 16 0 -1.769928 -0.199043 -0.634444 18 1 0 1.825112 -2.642267 0.304801 19 1 0 2.920110 0.109801 -1.952053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347844 0.000000 3 C 2.470814 1.473895 0.000000 4 C 2.875321 2.525901 1.487192 0.000000 5 C 2.436785 2.831416 2.526800 1.474158 0.000000 6 C 1.457739 2.438992 2.877402 2.471357 1.347227 7 H 4.046167 2.703715 2.138048 3.487372 4.664334 8 H 1.089097 2.134945 3.472186 3.962989 3.392656 9 H 2.132048 1.090694 2.187051 3.497725 3.922014 10 C 3.675838 2.442096 1.343532 2.486410 3.780523 11 C 4.217668 3.778864 2.485203 1.343392 2.442689 12 H 3.440912 3.922063 3.499175 2.188304 1.090804 13 H 2.184675 3.394975 3.964466 3.471898 2.133659 14 H 4.918551 4.218283 2.770215 2.141225 3.453331 15 O 4.128274 3.467822 3.371229 3.994299 4.604275 16 O 3.478278 3.626858 3.566807 3.245834 3.064160 17 S 3.233717 3.016494 3.157526 3.453086 3.635099 18 H 4.601275 3.452796 2.141000 2.771253 4.219832 19 H 4.876248 4.661514 3.485594 2.136553 2.702285 6 7 8 9 10 6 C 0.000000 7 H 4.880099 0.000000 8 H 2.183460 4.766763 0.000000 9 H 3.443416 2.437324 2.495802 0.000000 10 C 4.219750 1.080451 4.573808 2.636477 0.000000 11 C 3.676488 4.022247 5.304510 4.655929 2.942327 12 H 2.130151 5.614566 4.305010 5.012597 4.658685 13 H 1.088451 5.938713 2.459102 4.308183 5.305949 14 H 4.602160 3.723047 6.002144 4.921085 2.700977 15 O 4.668723 3.660259 4.690765 3.570662 3.524312 16 O 3.191858 5.084611 4.110893 4.347648 4.463014 17 S 3.550100 4.192229 3.779333 3.435795 3.827886 18 H 4.920285 1.800899 5.561256 3.717078 1.080633 19 H 4.044504 5.102446 5.935228 5.610923 4.022459 11 12 13 14 15 11 C 0.000000 12 H 2.638829 0.000000 13 H 4.573679 2.492351 0.000000 14 H 1.080313 3.719125 5.561279 0.000000 15 O 4.582173 5.373490 5.476142 4.662461 0.000000 16 O 3.891452 3.482558 3.694365 4.513150 2.623218 17 S 4.250567 4.356897 4.227911 4.654692 1.408640 18 H 2.700784 4.924055 6.003069 2.084364 4.031937 19 H 1.080298 2.437751 4.764188 1.801158 5.351993 16 17 18 19 16 O 0.000000 17 S 1.408640 0.000000 18 H 4.926418 4.447003 0.000000 19 H 4.230955 4.881386 3.723747 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): 1.2184145 0.8887600 0.7948885 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 336.9312236305 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000531 0.000157 0.000370 Rot= 1.000000 -0.000047 -0.000011 0.000038 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) = -0.106859230403E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-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 0.000491993 0.000119939 0.000352796 2 6 0.000428264 0.000103786 0.000306133 3 6 0.000341885 0.000091077 0.000233263 4 6 0.000367558 0.000099368 0.000244029 5 6 0.000595717 0.000129194 0.000427123 6 6 0.000596338 0.000131626 0.000443720 7 1 0.000016521 0.000005403 0.000008999 8 1 0.000041806 0.000010064 0.000030207 9 1 0.000032591 0.000008326 0.000023101 10 6 0.000221301 0.000071778 0.000130207 11 6 0.000147402 0.000076560 0.000101006 12 1 0.000061576 0.000010355 0.000049637 13 1 0.000061550 0.000010077 0.000046510 14 1 -0.000005502 0.000009456 -0.000003613 15 8 -0.000432740 -0.000179340 -0.000019048 16 8 -0.001428843 -0.000304824 -0.001060621 17 16 -0.001563002 -0.000404531 -0.001328945 18 1 0.000011762 0.000005277 0.000006057 19 1 0.000013821 0.000006407 0.000009440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563002 RMS 0.000422097 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230744 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23721 # 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 -0.086972 1.305044 1.695553 2 6 0 0.088266 -0.030258 1.747584 3 6 0 0.987509 -0.740519 0.820691 4 6 0 1.655778 0.072017 -0.230438 5 6 0 1.414295 1.526066 -0.211163 6 6 0 0.598954 2.107324 0.690072 7 1 0 0.690509 -2.665596 1.702189 8 1 0 -0.737616 1.829226 2.394102 9 1 0 -0.412421 -0.643098 2.498121 10 6 0 1.178644 -2.064177 0.948938 11 6 0 2.439640 -0.469095 -1.177787 12 1 0 1.921981 2.110821 -0.979374 13 1 0 0.417834 3.180609 0.695475 14 1 0 2.647742 -1.526502 -1.252957 15 8 0 -1.971381 -1.595832 -0.582937 16 8 0 -1.263052 0.734183 -1.559735 17 16 0 -1.780633 -0.201686 -0.643369 18 1 0 1.827837 -2.641292 0.306104 19 1 0 2.923168 0.111254 -1.950070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.470672 1.473852 0.000000 4 C 2.875235 2.525891 1.487169 0.000000 5 C 2.436846 2.831463 2.526712 1.474091 0.000000 6 C 1.457786 2.438932 2.877194 2.471172 1.347169 7 H 4.046048 2.703657 2.138029 3.487308 4.664205 8 H 1.089071 2.134888 3.472070 3.962869 3.392644 9 H 2.131969 1.090673 2.187023 3.497695 3.922038 10 C 3.675713 2.442045 1.343522 2.486345 3.780372 11 C 4.217514 3.778801 2.485210 1.343396 2.442614 12 H 3.440989 3.922121 3.499087 2.188262 1.090795 13 H 2.184657 3.394881 3.964272 3.471767 2.133645 14 H 4.918336 4.218164 2.770227 2.141215 3.453245 15 O 4.142173 3.482025 3.384784 4.007775 4.620310 16 O 3.507983 3.653600 3.592520 3.274915 3.100630 17 S 3.257189 3.039545 3.177487 3.471938 3.657799 18 H 4.601155 3.452748 2.141002 2.771196 4.219651 19 H 4.876130 4.661474 3.485600 2.136575 2.702257 6 7 8 9 10 6 C 0.000000 7 H 4.879910 0.000000 8 H 2.183455 4.766729 0.000000 9 H 3.443362 2.437306 2.495788 0.000000 10 C 4.219535 1.080447 4.573744 2.636460 0.000000 11 C 3.676270 4.022230 5.304303 4.655839 2.942340 12 H 2.130132 5.614398 4.305008 5.012632 4.658492 13 H 1.088474 5.938513 2.458990 4.308085 5.305738 14 H 4.601911 3.723061 6.001883 4.920934 2.701053 15 O 4.684073 3.667677 4.702761 3.582035 3.533928 16 O 3.227106 5.100494 4.136186 4.368829 4.481756 17 S 3.573798 4.204645 3.799832 3.454824 3.842088 18 H 4.920055 1.800877 5.561188 3.717052 1.080625 19 H 4.044331 5.102417 5.935032 5.610847 4.022452 11 12 13 14 15 11 C 0.000000 12 H 2.638808 0.000000 13 H 4.573528 2.492394 0.000000 14 H 1.080309 3.719099 5.561095 0.000000 15 O 4.591350 5.390242 5.491546 4.667980 0.000000 16 O 3.911994 3.518009 3.727781 4.527596 2.623897 17 S 4.262373 4.378349 4.250375 4.662322 1.408432 18 H 2.700865 4.923809 6.002853 2.084627 4.039485 19 H 1.080289 2.437805 4.764090 1.801131 5.360952 16 17 18 19 16 O 0.000000 17 S 1.408356 0.000000 18 H 4.942548 4.458053 0.000000 19 H 4.250276 4.891947 3.723786 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): 1.2167264 0.8799977 0.7885856 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 336.4578762804 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000543 0.000157 0.000381 Rot= 1.000000 -0.000044 -0.000013 0.000035 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) = -0.109053860455E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.46D-02 Max=2.12D-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=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-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 0.000468983 0.000110405 0.000339991 2 6 0.000403927 0.000095101 0.000290386 3 6 0.000317199 0.000082676 0.000217274 4 6 0.000330941 0.000089106 0.000221001 5 6 0.000523014 0.000113197 0.000376088 6 6 0.000546049 0.000118923 0.000408016 7 1 0.000016952 0.000005060 0.000009684 8 1 0.000040974 0.000009393 0.000030079 9 1 0.000031234 0.000007667 0.000022349 10 6 0.000214882 0.000066285 0.000128348 11 6 0.000146012 0.000071794 0.000100580 12 1 0.000052666 0.000009171 0.000041754 13 1 0.000056211 0.000008856 0.000042476 14 1 -0.000002406 0.000008519 -0.000001535 15 8 -0.000404174 -0.000155871 -0.000036425 16 8 -0.001290207 -0.000285859 -0.000966214 17 16 -0.001476970 -0.000365410 -0.001239058 18 1 0.000011511 0.000004943 0.000006112 19 1 0.000013201 0.000006044 0.000009095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476970 RMS 0.000389993 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003124755 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54231 # 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 -0.077686 1.307090 1.702372 2 6 0 0.096307 -0.028333 1.753393 3 6 0 0.993702 -0.738850 0.824969 4 6 0 1.662055 0.073751 -0.226027 5 6 0 1.424196 1.528296 -0.203907 6 6 0 0.609596 2.109564 0.697915 7 1 0 0.694645 -2.664443 1.704596 8 1 0 -0.727757 1.831407 2.401315 9 1 0 -0.405012 -0.641301 2.503371 10 6 0 1.182936 -2.062934 0.951527 11 6 0 2.442665 -0.467711 -1.175862 12 1 0 1.933987 2.113418 -0.970431 13 1 0 0.430771 3.183242 0.705292 14 1 0 2.647807 -1.525526 -1.253333 15 8 0 -1.977421 -1.598479 -0.583556 16 8 0 -1.281617 0.730242 -1.574027 17 16 0 -1.791616 -0.204256 -0.652428 18 1 0 1.830682 -2.640314 0.307485 19 1 0 2.926305 0.112721 -1.948001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.470542 1.473813 0.000000 4 C 2.875160 2.525884 1.487147 0.000000 5 C 2.436900 2.831502 2.526630 1.474030 0.000000 6 C 1.457825 2.438873 2.877002 2.471006 1.347119 7 H 4.045933 2.703602 2.138010 3.487247 4.664084 8 H 1.089046 2.134834 3.471960 3.962761 3.392633 9 H 2.131894 1.090650 2.186996 3.497668 3.922054 10 C 3.675595 2.441998 1.343512 2.486284 3.780233 11 C 4.217383 3.778755 2.485223 1.343399 2.442544 12 H 3.441056 3.922165 3.499003 2.188224 1.090785 13 H 2.184638 3.394789 3.964092 3.471649 2.133632 14 H 4.918152 4.218073 2.770246 2.141204 3.453165 15 O 4.156537 3.496718 3.398600 4.021190 4.635931 16 O 3.537937 3.680466 3.618078 3.303527 3.136168 17 S 3.281282 3.063197 3.197888 3.490981 3.680266 18 H 4.601041 3.452703 2.141002 2.771141 4.219486 19 H 4.876033 4.661448 3.485611 2.136596 2.702230 6 7 8 9 10 6 C 0.000000 7 H 4.879731 0.000000 8 H 2.183450 4.766687 0.000000 9 H 3.443307 2.437291 2.495770 0.000000 10 C 4.219334 1.080442 4.573677 2.636444 0.000000 11 C 3.676076 4.022219 5.304122 4.655766 2.942352 12 H 2.130118 5.614240 4.305006 5.012653 4.658316 13 H 1.088493 5.938321 2.458889 4.307987 5.305539 14 H 4.601690 3.723079 6.001656 4.920811 2.701122 15 O 4.699406 3.675848 4.715425 3.594132 3.544017 16 O 3.262046 5.116529 4.162051 4.390301 4.500475 17 S 3.597640 4.217769 3.821134 3.474586 3.856853 18 H 4.919840 1.800856 5.561117 3.717028 1.080617 19 H 4.044180 5.102392 5.934863 5.610787 4.022445 11 12 13 14 15 11 C 0.000000 12 H 2.638785 0.000000 13 H 4.573393 2.492434 0.000000 14 H 1.080304 3.719071 5.560932 0.000000 15 O 4.600720 5.406197 5.506849 4.674041 0.000000 16 O 3.932418 3.552128 3.760955 4.542214 2.624522 17 S 4.274638 4.399188 4.272886 4.670687 1.408235 18 H 2.700934 4.923587 6.002650 2.084850 4.047348 19 H 1.080281 2.437853 4.764006 1.801104 5.369957 16 17 18 19 16 O 0.000000 17 S 1.408094 0.000000 18 H 4.958543 4.469548 0.000000 19 H 4.269402 4.902832 3.723816 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): 1.2150629 0.8712673 0.7822788 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 335.9869050945 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000553 0.000155 0.000391 Rot= 1.000000 -0.000041 -0.000016 0.000032 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) = -0.111073465099E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.46D-02 Max=2.13D-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=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-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 0.000446228 0.000101382 0.000327437 2 6 0.000385074 0.000087412 0.000279084 3 6 0.000296082 0.000075085 0.000204295 4 6 0.000298630 0.000079874 0.000201178 5 6 0.000457852 0.000099311 0.000331000 6 6 0.000497120 0.000106763 0.000373277 7 1 0.000017099 0.000004688 0.000010093 8 1 0.000039989 0.000008697 0.000029757 9 1 0.000030601 0.000007092 0.000022229 10 6 0.000206604 0.000060774 0.000124914 11 6 0.000142452 0.000066913 0.000099193 12 1 0.000044772 0.000008157 0.000034961 13 1 0.000050821 0.000007804 0.000038430 14 1 0.000000075 0.000007605 0.000000172 15 8 -0.000378123 -0.000134589 -0.000051444 16 8 -0.001163724 -0.000267117 -0.000881897 17 16 -0.001394672 -0.000330103 -0.001157162 18 1 0.000010786 0.000004599 0.000005868 19 1 0.000012336 0.000005653 0.000008615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394672 RMS 0.000360739 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048264 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84742 # 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 -0.068098 1.309136 1.709491 2 6 0 0.104658 -0.026411 1.759489 3 6 0 0.999996 -0.737207 0.829349 4 6 0 1.668214 0.075438 -0.221671 5 6 0 1.433593 1.530412 -0.196994 6 6 0 0.620072 2.111740 0.705698 7 1 0 0.699145 -2.663272 1.707282 8 1 0 -0.717343 1.833611 2.409045 9 1 0 -0.397066 -0.639476 2.509084 10 6 0 1.187394 -2.061700 0.954246 11 6 0 2.445838 -0.466315 -1.173793 12 1 0 1.944967 2.115817 -0.962233 13 1 0 0.443391 3.185777 0.714927 14 1 0 2.648390 -1.524474 -1.253292 15 8 0 -1.983560 -1.601018 -0.584457 16 8 0 -1.299789 0.726235 -1.588188 17 16 0 -1.802855 -0.206747 -0.661627 18 1 0 1.833553 -2.639357 0.308872 19 1 0 2.929457 0.114188 -1.945879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.470424 1.473777 0.000000 4 C 2.875096 2.525881 1.487128 0.000000 5 C 2.436949 2.831535 2.526555 1.473976 0.000000 6 C 1.457859 2.438815 2.876826 2.470858 1.347075 7 H 4.045824 2.703549 2.137992 3.487190 4.663976 8 H 1.089022 2.134781 3.471858 3.962666 3.392623 9 H 2.131821 1.090628 2.186971 3.497643 3.922063 10 C 3.675485 2.441953 1.343503 2.486228 3.780110 11 C 4.217277 3.778727 2.485240 1.343403 2.442477 12 H 3.441115 3.922200 3.498926 2.188189 1.090777 13 H 2.184619 3.394702 3.963925 3.471544 2.133620 14 H 4.918001 4.218011 2.770268 2.141193 3.453089 15 O 4.171353 3.511997 3.412715 4.034547 4.651120 16 O 3.568126 3.707545 3.643509 3.331658 3.170725 17 S 3.305977 3.087544 3.218753 3.510201 3.702459 18 H 4.600936 3.452659 2.141002 2.771088 4.219341 19 H 4.875958 4.661439 3.485625 2.136616 2.702203 6 7 8 9 10 6 C 0.000000 7 H 4.879567 0.000000 8 H 2.183443 4.766641 0.000000 9 H 3.443249 2.437276 2.495746 0.000000 10 C 4.219151 1.080435 4.573610 2.636428 0.000000 11 C 3.675905 4.022208 5.303970 4.655714 2.942360 12 H 2.130107 5.614097 4.305002 5.012664 4.658160 13 H 1.088511 5.938144 2.458798 4.307892 5.305358 14 H 4.601497 3.723093 6.001467 4.920721 2.701175 15 O 4.714655 3.684747 4.728746 3.607149 3.554544 16 O 3.296574 5.132701 4.188484 4.412223 4.519141 17 S 3.621538 4.231578 3.843231 3.495270 3.872142 18 H 4.919648 1.800834 5.561047 3.717003 1.080609 19 H 4.044050 5.102369 5.934722 5.610745 4.022437 11 12 13 14 15 11 C 0.000000 12 H 2.638757 0.000000 13 H 4.573274 2.492471 0.000000 14 H 1.080300 3.719038 5.560789 0.000000 15 O 4.610253 5.421338 5.521947 4.680616 0.000000 16 O 3.952672 3.584858 3.793727 4.556969 2.625095 17 S 4.287316 4.419372 4.295316 4.679750 1.408049 18 H 2.700982 4.923394 6.002468 2.085014 4.055433 19 H 1.080272 2.437889 4.763935 1.801079 5.378953 16 17 18 19 16 O 0.000000 17 S 1.407851 0.000000 18 H 4.974322 4.481398 0.000000 19 H 4.288248 4.913968 3.723832 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): 1.2134140 0.8625795 0.7759787 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 335.5184740533 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000559 0.000152 0.000400 Rot= 1.000000 -0.000038 -0.000019 0.000029 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) = -0.112934722380E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.46D-02 Max=2.15D-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=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-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 0.000424308 0.000092985 0.000315447 2 6 0.000370269 0.000080464 0.000270964 3 6 0.000277695 0.000068181 0.000193613 4 6 0.000269853 0.000071545 0.000183986 5 6 0.000399237 0.000087185 0.000291032 6 6 0.000450388 0.000095282 0.000340219 7 1 0.000017048 0.000004307 0.000010294 8 1 0.000038965 0.000008007 0.000029317 9 1 0.000030464 0.000006579 0.000022507 10 6 0.000197143 0.000055368 0.000120482 11 6 0.000137477 0.000062076 0.000097220 12 1 0.000037727 0.000007270 0.000029093 13 1 0.000045549 0.000006918 0.000034513 14 1 0.000002083 0.000006729 0.000001591 15 8 -0.000354334 -0.000115332 -0.000064180 16 8 -0.001049357 -0.000248935 -0.000807117 17 16 -0.001315573 -0.000298152 -0.001082498 18 1 0.000009730 0.000004274 0.000005448 19 1 0.000011329 0.000005249 0.000008070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315573 RMS 0.000334129 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003006765 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.15253 # 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 -0.058219 1.311173 1.716915 2 6 0 0.113380 -0.024491 1.765932 3 6 0 1.006406 -0.735590 0.833855 4 6 0 1.674251 0.077076 -0.217361 5 6 0 1.442456 1.532413 -0.190431 6 6 0 0.630317 2.113841 0.713383 7 1 0 0.703979 -2.662100 1.710230 8 1 0 -0.706383 1.835828 2.417300 9 1 0 -0.388452 -0.637612 2.515375 10 6 0 1.191985 -2.060488 0.957078 11 6 0 2.449130 -0.464915 -1.171588 12 1 0 1.954894 2.118024 -0.954789 13 1 0 0.455580 3.188195 0.724305 14 1 0 2.649472 -1.523358 -1.252838 15 8 0 -1.989798 -1.603440 -0.585640 16 8 0 -1.317548 0.722176 -1.602233 17 16 0 -1.814323 -0.209154 -0.670967 18 1 0 1.836365 -2.638442 0.310206 19 1 0 2.932572 0.115642 -1.943731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.470316 1.473745 0.000000 4 C 2.875043 2.525882 1.487111 0.000000 5 C 2.436995 2.831563 2.526487 1.473927 0.000000 6 C 1.457887 2.438759 2.876667 2.470727 1.347036 7 H 4.045725 2.703496 2.137975 3.487136 4.663882 8 H 1.088998 2.134731 3.471762 3.962583 3.392614 9 H 2.131749 1.090605 2.186947 3.497623 3.922068 10 C 3.675386 2.441908 1.343494 2.486175 3.780006 11 C 4.217196 3.778720 2.485261 1.343407 2.442413 12 H 3.441168 3.922227 3.498856 2.188157 1.090769 13 H 2.184600 3.394619 3.963774 3.471449 2.133608 14 H 4.917885 4.217977 2.770295 2.141181 3.453018 15 O 4.186613 3.527935 3.427152 4.047841 4.665847 16 O 3.598551 3.734916 3.668838 3.359299 3.204262 17 S 3.331258 3.112654 3.240083 3.529566 3.724323 18 H 4.600842 3.452616 2.141002 2.771037 4.219222 19 H 4.875906 4.661446 3.485642 2.136636 2.702174 6 7 8 9 10 6 C 0.000000 7 H 4.879420 0.000000 8 H 2.183436 4.766594 0.000000 9 H 3.443190 2.437257 2.495716 0.000000 10 C 4.218990 1.080428 4.573546 2.636408 0.000000 11 C 3.675755 4.022194 5.303848 4.655684 2.942360 12 H 2.130098 5.613974 4.304999 5.012668 4.658029 13 H 1.088527 5.937988 2.458717 4.307798 5.305200 14 H 4.601328 3.723096 6.001317 4.920667 2.701204 15 O 4.729761 3.694349 4.742717 3.621247 3.565475 16 O 3.330613 5.149010 4.215494 4.434742 4.537735 17 S 3.645407 4.246044 3.866119 3.517025 3.887911 18 H 4.919481 1.800812 5.560981 3.716976 1.080602 19 H 4.043937 5.102344 5.934613 5.610724 4.022422 11 12 13 14 15 11 C 0.000000 12 H 2.638721 0.000000 13 H 4.573169 2.492503 0.000000 14 H 1.080296 3.718997 5.560665 0.000000 15 O 4.619919 5.435638 5.536750 4.687685 0.000000 16 O 3.972720 3.616138 3.825966 4.571843 2.625618 17 S 4.300357 4.438841 4.317548 4.689475 1.407873 18 H 2.701002 4.923234 6.002312 2.085104 4.063655 19 H 1.080263 2.437908 4.763874 1.801056 5.387892 16 17 18 19 16 O 0.000000 17 S 1.407627 0.000000 18 H 4.989824 4.493514 0.000000 19 H 4.306742 4.925285 3.723826 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): 1.2117707 0.8539465 0.7696970 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 335.0528181870 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000564 0.000149 0.000409 Rot= 1.000000 -0.000035 -0.000023 0.000026 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) = -0.114653177968E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.46D-02 Max=2.16D-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=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-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 0.000403611 0.000085278 0.000304181 2 6 0.000358323 0.000074085 0.000264961 3 6 0.000261365 0.000061867 0.000184644 4 6 0.000243979 0.000064004 0.000168944 5 6 0.000346365 0.000076550 0.000255523 6 6 0.000406402 0.000084549 0.000309327 7 1 0.000016869 0.000003932 0.000010346 8 1 0.000037973 0.000007338 0.000028795 9 1 0.000030657 0.000006127 0.000022986 10 6 0.000187017 0.000050171 0.000115475 11 6 0.000131675 0.000057385 0.000094927 12 1 0.000031393 0.000006464 0.000024022 13 1 0.000040505 0.000006168 0.000030815 14 1 0.000003731 0.000005907 0.000002785 15 8 -0.000332606 -0.000097937 -0.000074762 16 8 -0.000946811 -0.000231591 -0.000741152 17 16 -0.001239147 -0.000269138 -0.001014278 18 1 0.000008449 0.000003996 0.000004954 19 1 0.000010249 0.000004842 0.000007507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239147 RMS 0.000309937 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011287 at pt 95 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45763 # 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 -0.048056 1.313194 1.724653 2 6 0 0.122519 -0.022570 1.772769 3 6 0 1.012941 -0.734002 0.838505 4 6 0 1.680158 0.078662 -0.213088 5 6 0 1.450756 1.534297 -0.184227 6 6 0 0.640279 2.115856 0.720942 7 1 0 0.709124 -2.660938 1.713424 8 1 0 -0.694877 1.838047 2.426094 9 1 0 -0.379069 -0.635700 2.522336 10 6 0 1.196678 -2.059308 0.960006 11 6 0 2.452521 -0.463520 -1.169251 12 1 0 1.963729 2.120042 -0.948115 13 1 0 0.467245 3.190484 0.733370 14 1 0 2.651039 -1.522188 -1.251970 15 8 0 -1.996134 -1.605734 -0.587102 16 8 0 -1.334885 0.718079 -1.616181 17 16 0 -1.825979 -0.211469 -0.680446 18 1 0 1.839048 -2.637586 0.311436 19 1 0 2.935608 0.117076 -1.941576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.470219 1.473714 0.000000 4 C 2.875001 2.525889 1.487095 0.000000 5 C 2.437036 2.831587 2.526429 1.473883 0.000000 6 C 1.457912 2.438705 2.876524 2.470611 1.347002 7 H 4.045636 2.703444 2.137959 3.487085 4.663807 8 H 1.088976 2.134682 3.471674 3.962513 3.392607 9 H 2.131679 1.090582 2.186925 3.497610 3.922069 10 C 3.675298 2.441864 1.343487 2.486125 3.779924 11 C 4.217141 3.778733 2.485284 1.343411 2.442351 12 H 3.441216 3.922250 3.498796 2.188128 1.090762 13 H 2.184581 3.394541 3.963639 3.471365 2.133597 14 H 4.917803 4.217975 2.770323 2.141170 3.452949 15 O 4.202304 3.544585 3.441919 4.061059 4.680081 16 O 3.629224 3.762655 3.694092 3.386445 3.236743 17 S 3.357098 3.138564 3.261858 3.549028 3.745788 18 H 4.600761 3.452575 2.141001 2.770988 4.219130 19 H 4.875877 4.661472 3.485661 2.136656 2.702143 6 7 8 9 10 6 C 0.000000 7 H 4.879295 0.000000 8 H 2.183429 4.766548 0.000000 9 H 3.443131 2.437230 2.495680 0.000000 10 C 4.218854 1.080420 4.573486 2.636383 0.000000 11 C 3.675627 4.022175 5.303756 4.655680 2.942349 12 H 2.130091 5.613874 4.304997 5.012668 4.657924 13 H 1.088541 5.937857 2.458644 4.307706 5.305069 14 H 4.601185 3.723083 6.001208 4.920651 2.701204 15 O 4.744669 3.704631 4.757336 3.636546 3.576775 16 O 3.364105 5.165462 4.243103 4.457984 4.556252 17 S 3.669163 4.261133 3.889794 3.539961 3.904106 18 H 4.919345 1.800790 5.560921 3.716944 1.080596 19 H 4.043842 5.102314 5.934535 5.610727 4.022399 11 12 13 14 15 11 C 0.000000 12 H 2.638675 0.000000 13 H 4.573077 2.492530 0.000000 14 H 1.080292 3.718946 5.560559 0.000000 15 O 4.629695 5.449059 5.551179 4.695236 0.000000 16 O 3.992539 3.645911 3.857571 4.586833 2.626092 17 S 4.313701 4.457519 4.339475 4.699821 1.407707 18 H 2.700990 4.923112 6.002189 2.085109 4.071941 19 H 1.080254 2.437906 4.763821 1.801033 5.396734 16 17 18 19 16 O 0.000000 17 S 1.407421 0.000000 18 H 5.005002 4.505806 0.000000 19 H 4.324835 4.936709 3.723797 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): 1.2101256 0.8453810 0.7634457 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 334.5902392025 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000567 0.000145 0.000417 Rot= 1.000000 -0.000032 -0.000026 0.000023 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) = -0.116243116636E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=1.46D-02 Max=2.17D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-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 0.000384303 0.000078274 0.000293651 2 6 0.000348292 0.000068169 0.000260232 3 6 0.000246544 0.000056076 0.000176904 4 6 0.000220532 0.000057186 0.000155676 5 6 0.000298584 0.000067178 0.000223932 6 6 0.000365476 0.000074571 0.000280857 7 1 0.000016602 0.000003574 0.000010277 8 1 0.000037063 0.000006699 0.000028206 9 1 0.000031052 0.000005744 0.000023498 10 6 0.000176611 0.000045264 0.000110198 11 6 0.000125462 0.000052901 0.000092484 12 1 0.000025658 0.000005705 0.000019661 13 1 0.000035770 0.000005520 0.000027397 14 1 0.000005089 0.000005156 0.000003789 15 8 -0.000312766 -0.000082288 -0.000083347 16 8 -0.000855532 -0.000215276 -0.000683153 17 16 -0.001164931 -0.000242678 -0.000951702 18 1 0.000007029 0.000003786 0.000004466 19 1 0.000009161 0.000004439 0.000006972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164931 RMS 0.000287920 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067577 at pt 95 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76273 # 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 -0.037613 1.315192 1.732711 2 6 0 0.132104 -0.020652 1.780032 3 6 0 1.019601 -0.732446 0.843309 4 6 0 1.685922 0.080195 -0.208851 5 6 0 1.458461 1.536062 -0.178391 6 6 0 0.649912 2.117779 0.728355 7 1 0 0.714554 -2.659796 1.716852 8 1 0 -0.682824 1.840262 2.435438 9 1 0 -0.368842 -0.633738 2.530031 10 6 0 1.201446 -2.058170 0.963016 11 6 0 2.455990 -0.462134 -1.166786 12 1 0 1.971431 2.121870 -0.942224 13 1 0 0.478313 3.192634 0.742080 14 1 0 2.653080 -1.520973 -1.250690 15 8 0 -2.002565 -1.607891 -0.588838 16 8 0 -1.351804 0.713957 -1.630059 17 16 0 -1.837776 -0.213688 -0.690054 18 1 0 1.841541 -2.636802 0.312525 19 1 0 2.938529 0.118480 -1.939426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470134 1.473687 0.000000 4 C 2.874970 2.525901 1.487081 0.000000 5 C 2.437075 2.831608 2.526381 1.473844 0.000000 6 C 1.457932 2.438654 2.876398 2.470510 1.346972 7 H 4.045558 2.703391 2.137945 3.487038 4.663751 8 H 1.088954 2.134635 3.471593 3.962456 3.392602 9 H 2.131610 1.090559 2.186904 3.497603 3.922068 10 C 3.675224 2.441821 1.343481 2.486080 3.779864 11 C 4.217111 3.778768 2.485310 1.343416 2.442289 12 H 3.441259 3.922270 3.498747 2.188102 1.090756 13 H 2.184563 3.394467 3.963520 3.471291 2.133585 14 H 4.917758 4.218004 2.770354 2.141159 3.452883 15 O 4.218417 3.561978 3.457013 4.074183 4.693785 16 O 3.660163 3.790824 3.719300 3.413102 3.268147 17 S 3.383467 3.165282 3.284039 3.568525 3.766776 18 H 4.600696 3.452534 2.141001 2.770942 4.219069 19 H 4.875872 4.661517 3.485681 2.136675 2.702107 6 7 8 9 10 6 C 0.000000 7 H 4.879193 0.000000 8 H 2.183423 4.766503 0.000000 9 H 3.443071 2.437195 2.495638 0.000000 10 C 4.218744 1.080410 4.573431 2.636351 0.000000 11 C 3.675517 4.022149 5.303697 4.655704 2.942323 12 H 2.130085 5.613800 4.304994 5.012665 4.657848 13 H 1.088553 5.937754 2.458579 4.307616 5.304967 14 H 4.601067 3.723051 6.001141 4.920675 2.701169 15 O 4.759333 3.715568 4.772601 3.653132 3.588410 16 O 3.397013 5.182070 4.271342 4.482057 4.574692 17 S 3.692724 4.276801 3.914246 3.564148 3.920666 18 H 4.919241 1.800767 5.560870 3.716906 1.080590 19 H 4.043763 5.102279 5.934489 5.610755 4.022366 11 12 13 14 15 11 C 0.000000 12 H 2.638618 0.000000 13 H 4.572997 2.492552 0.000000 14 H 1.080289 3.718885 5.560470 0.000000 15 O 4.639558 5.461561 5.565172 4.703258 0.000000 16 O 4.012119 3.674129 3.888471 4.601948 2.626520 17 S 4.327288 4.475319 4.360998 4.710742 1.407552 18 H 2.700942 4.923030 6.002102 2.085021 4.080229 19 H 1.080245 2.437881 4.763775 1.801012 5.405447 16 17 18 19 16 O 0.000000 17 S 1.407232 0.000000 18 H 5.019827 4.518187 0.000000 19 H 4.342494 4.948167 3.723741 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): 1.2084733 0.8368966 0.7572368 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 334.1310920402 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000568 0.000140 0.000424 Rot= 1.000000 -0.000030 -0.000030 0.000020 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) = -0.117717435703E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.46D-02 Max=2.18D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-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 0.000366387 0.000071949 0.000283726 2 6 0.000339426 0.000062659 0.000256109 3 6 0.000232840 0.000050755 0.000170040 4 6 0.000199162 0.000051037 0.000143869 5 6 0.000255388 0.000058912 0.000195838 6 6 0.000327728 0.000065321 0.000254904 7 1 0.000016283 0.000003240 0.000010112 8 1 0.000036257 0.000006093 0.000027545 9 1 0.000031561 0.000005440 0.000023918 10 6 0.000166158 0.000040687 0.000104833 11 6 0.000119107 0.000048656 0.000089970 12 1 0.000020440 0.000004951 0.000015950 13 1 0.000031379 0.000004934 0.000024292 14 1 0.000006214 0.000004495 0.000004644 15 8 -0.000294672 -0.000068264 -0.000090121 16 8 -0.000774800 -0.000200131 -0.000632196 17 16 -0.001092479 -0.000218427 -0.000893957 18 1 0.000005530 0.000003660 0.000004039 19 1 0.000008093 0.000004035 0.000006483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092479 RMS 0.000267824 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003182955 at pt 143 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06783 # 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 -0.026898 1.317162 1.741093 2 6 0 0.142151 -0.018736 1.787741 3 6 0 1.026380 -0.730926 0.848271 4 6 0 1.691528 0.081671 -0.204648 5 6 0 1.465542 1.537706 -0.172931 6 6 0 0.659181 2.119602 0.735607 7 1 0 0.720247 -2.658682 1.720504 8 1 0 -0.670220 1.842467 2.445343 9 1 0 -0.357722 -0.631725 2.538502 10 6 0 1.206261 -2.057081 0.966097 11 6 0 2.459521 -0.460765 -1.164195 12 1 0 1.977964 2.123511 -0.937126 13 1 0 0.488729 3.194636 0.750407 14 1 0 2.655587 -1.519718 -1.248995 15 8 0 -2.009093 -1.609902 -0.590839 16 8 0 -1.368319 0.709819 -1.643892 17 16 0 -1.849658 -0.215806 -0.699779 18 1 0 1.843795 -2.636099 0.313448 19 1 0 2.941311 0.119850 -1.937289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.470058 1.473661 0.000000 4 C 2.874949 2.525918 1.487069 0.000000 5 C 2.437110 2.831627 2.526342 1.473809 0.000000 6 C 1.457949 2.438605 2.876289 2.470422 1.346946 7 H 4.045490 2.703337 2.137932 3.486995 4.663715 8 H 1.088934 2.134588 3.471519 3.962412 3.392598 9 H 2.131541 1.090537 2.186884 3.497604 3.922065 10 C 3.675162 2.441777 1.343476 2.486038 3.779828 11 C 4.217108 3.778824 2.485337 1.343421 2.442228 12 H 3.441298 3.922287 3.498709 2.188077 1.090751 13 H 2.184546 3.394399 3.963418 3.471226 2.133574 14 H 4.917748 4.218065 2.770385 2.141149 3.452819 15 O 4.234938 3.580126 3.472424 4.087194 4.706928 16 O 3.691395 3.819478 3.744490 3.439282 3.298468 17 S 3.410322 3.192788 3.306569 3.587986 3.787205 18 H 4.600645 3.452495 2.141002 2.770899 4.219038 19 H 4.875891 4.661582 3.485703 2.136694 2.702067 6 7 8 9 10 6 C 0.000000 7 H 4.879114 0.000000 8 H 2.183416 4.766460 0.000000 9 H 3.443011 2.437149 2.495589 0.000000 10 C 4.218661 1.080400 4.573382 2.636312 0.000000 11 C 3.675427 4.022114 5.303670 4.655755 2.942283 12 H 2.130080 5.613754 4.304993 5.012659 4.657804 13 H 1.088564 5.937679 2.458522 4.307529 5.304895 14 H 4.600971 3.722997 6.001118 4.920742 2.701099 15 O 4.773714 3.727135 4.788510 3.671053 3.600349 16 O 3.429323 5.198852 4.300241 4.507046 4.593064 17 S 3.716010 4.292997 3.939461 3.589613 3.937521 18 H 4.919169 1.800744 5.560828 3.716862 1.080585 19 H 4.043698 5.102237 5.934478 5.610810 4.022322 11 12 13 14 15 11 C 0.000000 12 H 2.638549 0.000000 13 H 4.572929 2.492569 0.000000 14 H 1.080285 3.718811 5.560398 0.000000 15 O 4.649490 5.473108 5.578678 4.711745 0.000000 16 O 4.031467 3.700764 3.918624 4.617207 2.626903 17 S 4.341048 4.492152 4.382033 4.722188 1.407406 18 H 2.700857 4.922990 6.002051 2.084835 4.088466 19 H 1.080236 2.437831 4.763735 1.800992 5.414007 16 17 18 19 16 O 0.000000 17 S 1.407060 0.000000 18 H 5.034285 4.530567 0.000000 19 H 4.359708 4.959584 3.723656 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): 1.2068107 0.8285066 0.7510819 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 333.6757585557 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000567 0.000135 0.000432 Rot= 1.000000 -0.000027 -0.000035 0.000016 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) = -0.119087556849E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.46D-02 Max=2.19D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-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 0.000349748 0.000066272 0.000274218 2 6 0.000331157 0.000057496 0.000252071 3 6 0.000219937 0.000045872 0.000163766 4 6 0.000179585 0.000045508 0.000133272 5 6 0.000216377 0.000051601 0.000170898 6 6 0.000293126 0.000056743 0.000231417 7 1 0.000015929 0.000002938 0.000009867 8 1 0.000035553 0.000005520 0.000026791 9 1 0.000032117 0.000005228 0.000024149 10 6 0.000155816 0.000036474 0.000099491 11 6 0.000112788 0.000044671 0.000087440 12 1 0.000015674 0.000004177 0.000012845 13 1 0.000027351 0.000004380 0.000021513 14 1 0.000007137 0.000003941 0.000005359 15 8 -0.000278187 -0.000055785 -0.000095279 16 8 -0.000703734 -0.000186216 -0.000587367 17 16 -0.001021435 -0.000196075 -0.000840209 18 1 0.000003991 0.000003622 0.000003706 19 1 0.000007071 0.000003633 0.000006052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021435 RMS 0.000249392 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003364078 at pt 143 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37293 # 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 -0.015917 1.319098 1.749800 2 6 0 0.152667 -0.016828 1.795902 3 6 0 1.033267 -0.729444 0.853390 4 6 0 1.696962 0.083087 -0.200481 5 6 0 1.471977 1.539225 -0.167850 6 6 0 0.668060 2.121322 0.742689 7 1 0 0.726178 -2.657605 1.724368 8 1 0 -0.657064 1.844658 2.455812 9 1 0 -0.345685 -0.629665 2.547769 10 6 0 1.211098 -2.056046 0.969238 11 6 0 2.463099 -0.459414 -1.161480 12 1 0 1.983301 2.124965 -0.932825 13 1 0 0.498455 3.196488 0.758337 14 1 0 2.658551 -1.518430 -1.246887 15 8 0 -2.015716 -1.611760 -0.593093 16 8 0 -1.384458 0.705674 -1.657712 17 16 0 -1.861563 -0.217819 -0.709603 18 1 0 1.845770 -2.635485 0.314184 19 1 0 2.943935 0.121183 -1.935170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.469993 1.473638 0.000000 4 C 2.874939 2.525941 1.487058 0.000000 5 C 2.437144 2.831643 2.526313 1.473777 0.000000 6 C 1.457964 2.438559 2.876195 2.470346 1.346923 7 H 4.045432 2.703282 2.137921 3.486955 4.663698 8 H 1.088914 2.134543 3.471452 3.962381 3.392596 9 H 2.131473 1.090516 2.186866 3.497613 3.922061 10 C 3.675111 2.441733 1.343472 2.486000 3.779815 11 C 4.217130 3.778901 2.485365 1.343426 2.442168 12 H 3.441333 3.922302 3.498683 2.188055 1.090748 13 H 2.184530 3.394336 3.963333 3.471169 2.133562 14 H 4.917772 4.218155 2.770417 2.141140 3.452757 15 O 4.251856 3.599027 3.488136 4.100077 4.719486 16 O 3.722946 3.848663 3.769693 3.465008 3.327719 17 S 3.437614 3.221036 3.329376 3.607332 3.806992 18 H 4.600609 3.452456 2.141003 2.770859 4.219038 19 H 4.875934 4.661665 3.485726 2.136712 2.702022 6 7 8 9 10 6 C 0.000000 7 H 4.879058 0.000000 8 H 2.183411 4.766418 0.000000 9 H 3.442952 2.437092 2.495533 0.000000 10 C 4.218603 1.080390 4.573338 2.636266 0.000000 11 C 3.675354 4.022071 5.303675 4.655833 2.942227 12 H 2.130075 5.613734 4.304992 5.012653 4.657789 13 H 1.088574 5.937632 2.458473 4.307446 5.304852 14 H 4.600898 3.722921 6.001137 4.920849 2.700993 15 O 4.787783 3.739305 4.805058 3.690330 3.612561 16 O 3.461042 5.215830 4.329834 4.533017 4.611385 17 S 3.738947 4.309660 3.965411 3.616349 3.954596 18 H 4.919129 1.800720 5.560794 3.716812 1.080580 19 H 4.043648 5.102188 5.934499 5.610892 4.022267 11 12 13 14 15 11 C 0.000000 12 H 2.638467 0.000000 13 H 4.572871 2.492580 0.000000 14 H 1.080283 3.718727 5.560341 0.000000 15 O 4.659480 5.483673 5.591661 4.720692 0.000000 16 O 4.050601 3.725808 3.948013 4.632638 2.627242 17 S 4.354912 4.507931 4.402503 4.734099 1.407270 18 H 2.700734 4.922990 6.002037 2.084555 4.096614 19 H 1.080228 2.437756 4.763702 1.800974 5.422398 16 17 18 19 16 O 0.000000 17 S 1.406904 0.000000 18 H 5.048375 4.542859 0.000000 19 H 4.376482 4.970890 3.723544 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): 1.2051369 0.8202237 0.7449918 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 333.2246199480 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000565 0.000130 0.000439 Rot= 1.000000 -0.000024 -0.000039 0.000013 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) = -0.120363397710E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.46D-02 Max=2.20D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-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 0.000334179 0.000061196 0.000264893 2 6 0.000323067 0.000052655 0.000247745 3 6 0.000207626 0.000041390 0.000157874 4 6 0.000161618 0.000040564 0.000123683 5 6 0.000181220 0.000045135 0.000148818 6 6 0.000261544 0.000048785 0.000210270 7 1 0.000015548 0.000002668 0.000009542 8 1 0.000034937 0.000004976 0.000025924 9 1 0.000032668 0.000005113 0.000024127 10 6 0.000145659 0.000032632 0.000094219 11 6 0.000106580 0.000040953 0.000084886 12 1 0.000011316 0.000003360 0.000010314 13 1 0.000023681 0.000003829 0.000019052 14 1 0.000007880 0.000003510 0.000005954 15 8 -0.000263199 -0.000044768 -0.000099009 16 8 -0.000641398 -0.000173538 -0.000547751 17 16 -0.000951480 -0.000175365 -0.000789709 18 1 0.000002445 0.000003677 0.000003486 19 1 0.000006109 0.000003228 0.000005683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951480 RMS 0.000232379 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003633582 at pt 191 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67803 # 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 -0.004679 1.320999 1.758829 2 6 0 0.163645 -0.014929 1.804513 3 6 0 1.040247 -0.728005 0.858661 4 6 0 1.702210 0.084442 -0.196351 5 6 0 1.477751 1.540620 -0.163146 6 6 0 0.676531 2.122935 0.749599 7 1 0 0.732321 -2.656567 1.728431 8 1 0 -0.643359 1.846832 2.466842 9 1 0 -0.332722 -0.627559 2.557831 10 6 0 1.215933 -2.055070 0.972429 11 6 0 2.466712 -0.458086 -1.158645 12 1 0 1.987428 2.126233 -0.929313 13 1 0 0.507469 3.198188 0.765866 14 1 0 2.661961 -1.517111 -1.244372 15 8 0 -2.022441 -1.613458 -0.595591 16 8 0 -1.400257 0.701528 -1.671550 17 16 0 -1.873426 -0.219725 -0.719505 18 1 0 1.847434 -2.634963 0.314724 19 1 0 2.946389 0.122475 -1.933069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.469937 1.473616 0.000000 4 C 2.874938 2.525968 1.487049 0.000000 5 C 2.437175 2.831658 2.526293 1.473750 0.000000 6 C 1.457976 2.438516 2.876116 2.470281 1.346903 7 H 4.045383 2.703226 2.137913 3.486918 4.663701 8 H 1.088896 2.134500 3.471392 3.962361 3.392596 9 H 2.131406 1.090497 2.186850 3.497629 3.922056 10 C 3.675072 2.441689 1.343469 2.485965 3.779823 11 C 4.217176 3.778996 2.485393 1.343432 2.442107 12 H 3.441366 3.922316 3.498668 2.188034 1.090745 13 H 2.184516 3.394278 3.963262 3.471120 2.133551 14 H 4.917830 4.218274 2.770450 2.141131 3.452698 15 O 4.269155 3.618669 3.504131 4.112819 4.731443 16 O 3.754848 3.878416 3.794943 3.490316 3.355933 17 S 3.465282 3.249964 3.352379 3.626483 3.826059 18 H 4.600587 3.452419 2.141006 2.770822 4.219066 19 H 4.876000 4.661766 3.485749 2.136731 2.701973 6 7 8 9 10 6 C 0.000000 7 H 4.879023 0.000000 8 H 2.183407 4.766377 0.000000 9 H 3.442893 2.437026 2.495473 0.000000 10 C 4.218570 1.080379 4.573300 2.636213 0.000000 11 C 3.675297 4.022019 5.303710 4.655937 2.942156 12 H 2.130071 5.613740 4.304993 5.012648 4.657802 13 H 1.088584 5.937612 2.458432 4.307365 5.304837 14 H 4.600846 3.722825 6.001197 4.920994 2.700853 15 O 4.801522 3.752049 4.822236 3.710959 3.625021 16 O 3.492192 5.233026 4.360149 4.560018 4.629677 17 S 3.761462 4.326720 3.992058 3.644314 3.971809 18 H 4.919118 1.800697 5.560769 3.716757 1.080576 19 H 4.043612 5.102132 5.934552 5.610998 4.022201 11 12 13 14 15 11 C 0.000000 12 H 2.638373 0.000000 13 H 4.572823 2.492587 0.000000 14 H 1.080280 3.718631 5.560300 0.000000 15 O 4.669520 5.493242 5.604100 4.730098 0.000000 16 O 4.069549 3.749281 3.976648 4.648274 2.627538 17 S 4.368805 4.522580 4.422342 4.746413 1.407143 18 H 2.700578 4.923030 6.002057 2.084186 4.104641 19 H 1.080219 2.437659 4.763674 1.800957 5.430615 16 17 18 19 16 O 0.000000 17 S 1.406764 0.000000 18 H 5.062110 4.554976 0.000000 19 H 4.392838 4.982013 3.723405 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): 1.2034533 0.8120594 0.7389757 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 332.7780293339 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000562 0.000125 0.000446 Rot= 1.000000 -0.000022 -0.000043 0.000010 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) = -0.121553414127E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.46D-02 Max=2.21D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-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 0.000319473 0.000056677 0.000255525 2 6 0.000314821 0.000048112 0.000242863 3 6 0.000195744 0.000037278 0.000152186 4 6 0.000145103 0.000036166 0.000114943 5 6 0.000149641 0.000039411 0.000129347 6 6 0.000232793 0.000041381 0.000191283 7 1 0.000015144 0.000002432 0.000009149 8 1 0.000034393 0.000004459 0.000024925 9 1 0.000033177 0.000005096 0.000023815 10 6 0.000135722 0.000029159 0.000089026 11 6 0.000100525 0.000037506 0.000082294 12 1 0.000007328 0.000002484 0.000008318 13 1 0.000020354 0.000003265 0.000016894 14 1 0.000008458 0.000003208 0.000006436 15 8 -0.000249594 -0.000035142 -0.000101495 16 8 -0.000586835 -0.000162095 -0.000512472 17 16 -0.000882380 -0.000156043 -0.000741804 18 1 0.000000918 0.000003819 0.000003392 19 1 0.000005215 0.000002828 0.000005378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882380 RMS 0.000216564 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004031936 at pt 191 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98312 # 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 0.006806 1.322861 1.768171 2 6 0 0.175074 -0.013042 1.813561 3 6 0 1.047306 -0.726609 0.864076 4 6 0 1.707261 0.085735 -0.192260 5 6 0 1.482854 1.541890 -0.158814 6 6 0 0.684584 2.124441 0.756336 7 1 0 0.738652 -2.655573 1.732681 8 1 0 -0.629113 1.848987 2.478421 9 1 0 -0.318844 -0.625411 2.568672 10 6 0 1.220744 -2.054154 0.975663 11 6 0 2.470350 -0.456780 -1.155692 12 1 0 1.990341 2.127318 -0.926572 13 1 0 0.515762 3.199734 0.773001 14 1 0 2.665803 -1.515762 -1.241459 15 8 0 -2.029275 -1.614992 -0.598319 16 8 0 -1.415763 0.697382 -1.685440 17 16 0 -1.885178 -0.221520 -0.729458 18 1 0 1.848761 -2.634535 0.315063 19 1 0 2.948665 0.123728 -1.930986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.469890 1.473597 0.000000 4 C 2.874946 2.525999 1.487041 0.000000 5 C 2.437204 2.831672 2.526281 1.473725 0.000000 6 C 1.457986 2.438475 2.876049 2.470227 1.346885 7 H 4.045342 2.703170 2.137906 3.486885 4.663720 8 H 1.088879 2.134458 3.471338 3.962353 3.392598 9 H 2.131340 1.090478 2.186836 3.497653 3.922051 10 C 3.675043 2.441646 1.343468 2.485934 3.779850 11 C 4.217243 3.779108 2.485423 1.343439 2.442047 12 H 3.441395 3.922329 3.498662 2.188015 1.090744 13 H 2.184503 3.394225 3.963206 3.471079 2.133540 14 H 4.917918 4.218417 2.770482 2.141124 3.452640 15 O 4.286826 3.639034 3.520395 4.125416 4.742797 16 O 3.787130 3.908769 3.820274 3.515249 3.383159 17 S 3.493260 3.279489 3.375490 3.645354 3.844333 18 H 4.600576 3.452383 2.141010 2.770788 4.219120 19 H 4.876086 4.661882 3.485773 2.136749 2.701922 6 7 8 9 10 6 C 0.000000 7 H 4.879006 0.000000 8 H 2.183404 4.766337 0.000000 9 H 3.442835 2.436952 2.495407 0.000000 10 C 4.218557 1.080367 4.573266 2.636156 0.000000 11 C 3.675256 4.021961 5.303773 4.656063 2.942073 12 H 2.130067 5.613769 4.304996 5.012642 4.657841 13 H 1.088593 5.937616 2.458397 4.307288 5.304847 14 H 4.600814 3.722712 6.001293 4.921172 2.700683 15 O 4.814923 3.765341 4.840035 3.732919 3.637706 16 O 3.522815 5.250462 4.391213 4.588080 4.647966 17 S 3.783490 4.344102 4.019352 3.673444 3.989077 18 H 4.919134 1.800673 5.560751 3.716698 1.080574 19 H 4.043589 5.102071 5.934635 5.611128 4.022125 11 12 13 14 15 11 C 0.000000 12 H 2.638269 0.000000 13 H 4.572785 2.492590 0.000000 14 H 1.080279 3.718526 5.560272 0.000000 15 O 4.679610 5.501814 5.615987 4.739961 0.000000 16 O 4.088349 3.771226 4.004558 4.664152 2.627794 17 S 4.382653 4.536028 4.441495 4.759058 1.407027 18 H 2.700391 4.923104 6.002107 2.083739 4.112530 19 H 1.080211 2.437541 4.763651 1.800941 5.438662 16 17 18 19 16 O 0.000000 17 S 1.406639 0.000000 18 H 5.075510 4.566833 0.000000 19 H 4.408811 4.992886 3.723244 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): 1.2017636 0.8040234 0.7330415 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 332.3362951652 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000557 0.000119 0.000452 Rot= 1.000000 -0.000020 -0.000047 0.000007 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) = -0.122664710510E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.46D-02 Max=2.22D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-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 0.000305412 0.000052667 0.000245943 2 6 0.000306215 0.000043835 0.000237240 3 6 0.000184179 0.000033520 0.000146602 4 6 0.000129911 0.000032275 0.000106906 5 6 0.000121393 0.000034341 0.000112251 6 6 0.000206656 0.000034490 0.000174234 7 1 0.000014714 0.000002229 0.000008688 8 1 0.000033887 0.000003963 0.000023775 9 1 0.000033613 0.000005173 0.000023198 10 6 0.000126020 0.000026038 0.000083911 11 6 0.000094636 0.000034326 0.000079652 12 1 0.000003690 0.000001545 0.000006826 13 1 0.000017352 0.000002676 0.000015017 14 1 0.000008885 0.000003041 0.000006815 15 8 -0.000237247 -0.000026857 -0.000102902 16 8 -0.000539081 -0.000151824 -0.000480752 17 16 -0.000814048 -0.000137909 -0.000695945 18 1 -0.000000576 0.000004042 0.000003413 19 1 0.000004389 0.000002428 0.000005129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814048 RMS 0.000201755 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004660851 at pt 25 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28822 # 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 0.018526 1.324683 1.777813 2 6 0 0.186937 -0.011170 1.823027 3 6 0 1.054427 -0.725259 0.869627 4 6 0 1.712108 0.086965 -0.188209 5 6 0 1.487289 1.543036 -0.154841 6 6 0 0.692216 2.125838 0.762904 7 1 0 0.745140 -2.654624 1.737101 8 1 0 -0.614339 1.851123 2.490531 9 1 0 -0.304070 -0.623224 2.580264 10 6 0 1.225508 -2.053299 0.978929 11 6 0 2.474002 -0.455495 -1.152625 12 1 0 1.992053 2.128222 -0.924576 13 1 0 0.523332 3.201128 0.779752 14 1 0 2.670060 -1.514384 -1.238159 15 8 0 -2.036232 -1.616360 -0.601268 16 8 0 -1.431029 0.693237 -1.699414 17 16 0 -1.896751 -0.223206 -0.739436 18 1 0 1.849730 -2.634200 0.315200 19 1 0 2.950762 0.124944 -1.928918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.469850 1.473579 0.000000 4 C 2.874962 2.526033 1.487034 0.000000 5 C 2.437231 2.831683 2.526275 1.473703 0.000000 6 C 1.457995 2.438436 2.875995 2.470182 1.346869 7 H 4.045307 2.703114 2.137901 3.486855 4.663752 8 H 1.088863 2.134417 3.471290 3.962355 3.392602 9 H 2.131275 1.090462 2.186825 3.497682 3.922046 10 C 3.675022 2.441603 1.343468 2.485905 3.779893 11 C 4.217330 3.779232 2.485452 1.343445 2.441988 12 H 3.441423 3.922341 3.498666 2.187998 1.090744 13 H 2.184491 3.394177 3.963162 3.471044 2.133529 14 H 4.918031 4.218579 2.770514 2.141118 3.452585 15 O 4.304856 3.660099 3.536915 4.137872 4.753554 16 O 3.819822 3.939745 3.845724 3.539861 3.409463 17 S 3.521475 3.309521 3.398616 3.663866 3.861747 18 H 4.600576 3.452348 2.141016 2.770758 4.219194 19 H 4.876192 4.662011 3.485798 2.136768 2.701868 6 7 8 9 10 6 C 0.000000 7 H 4.879004 0.000000 8 H 2.183403 4.766298 0.000000 9 H 3.442778 2.436874 2.495338 0.000000 10 C 4.218561 1.080356 4.573236 2.636095 0.000000 11 C 3.675228 4.021896 5.303860 4.656208 2.941979 12 H 2.130064 5.613817 4.305000 5.012638 4.657902 13 H 1.088601 5.937638 2.458368 4.307215 5.304878 14 H 4.600798 3.722585 6.001420 4.921379 2.700489 15 O 4.827985 3.779152 4.858440 3.756175 3.650600 16 O 3.552960 5.268161 4.423044 4.617223 4.666280 17 S 3.804968 4.361722 4.047235 3.703654 4.006310 18 H 4.919171 1.800650 5.560739 3.716637 1.080572 19 H 4.043578 5.102006 5.934743 5.611275 4.022042 11 12 13 14 15 11 C 0.000000 12 H 2.638158 0.000000 13 H 4.572755 2.492590 0.000000 14 H 1.080278 3.718415 5.560257 0.000000 15 O 4.689756 5.509401 5.627324 4.750286 0.000000 16 O 4.107047 3.791707 4.031787 4.680308 2.628009 17 S 4.396381 4.548218 4.459910 4.771963 1.406919 18 H 2.700181 4.923206 6.002182 2.083231 4.120268 19 H 1.080204 2.437407 4.763635 1.800927 5.446549 16 17 18 19 16 O 0.000000 17 S 1.406529 0.000000 18 H 5.088603 4.578348 0.000000 19 H 4.424446 5.003445 3.723064 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): 1.2000730 0.7961239 0.7271952 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 331.8996753637 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000552 0.000113 0.000458 Rot= 1.000000 -0.000017 -0.000051 0.000005 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) = -0.123703207686E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-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 0.000291797 0.000049113 0.000236000 2 6 0.000297117 0.000039816 0.000230807 3 6 0.000172872 0.000030078 0.000141029 4 6 0.000115945 0.000028854 0.000099469 5 6 0.000096238 0.000029857 0.000097314 6 6 0.000182923 0.000028064 0.000158924 7 1 0.000014262 0.000002057 0.000008167 8 1 0.000033402 0.000003491 0.000022471 9 1 0.000033951 0.000005333 0.000022276 10 6 0.000116544 0.000023259 0.000078856 11 6 0.000088914 0.000031407 0.000076938 12 1 0.000000382 0.000000547 0.000005790 13 1 0.000014648 0.000002061 0.000013397 14 1 0.000009165 0.000003002 0.000007097 15 8 -0.000226042 -0.000019831 -0.000103381 16 8 -0.000497240 -0.000142658 -0.000451877 17 16 -0.000746487 -0.000120818 -0.000651753 18 1 -0.000002023 0.000004337 0.000003548 19 1 0.000003634 0.000002032 0.000004929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746487 RMS 0.000187801 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005553496 at pt 34 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59332 # 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 0.030467 1.326465 1.787742 2 6 0 0.199213 -0.009312 1.832887 3 6 0 1.061594 -0.723956 0.875302 4 6 0 1.716744 0.088134 -0.184198 5 6 0 1.491059 1.544060 -0.151214 6 6 0 0.699425 2.127129 0.769310 7 1 0 0.751757 -2.653723 1.741674 8 1 0 -0.599053 1.853239 2.503147 9 1 0 -0.288428 -0.621002 2.592568 10 6 0 1.230204 -2.052507 0.982219 11 6 0 2.477661 -0.454231 -1.149448 12 1 0 1.992582 2.128948 -0.923292 13 1 0 0.530188 3.202372 0.786138 14 1 0 2.674716 -1.512974 -1.234488 15 8 0 -2.043326 -1.617562 -0.604429 16 8 0 -1.446110 0.689091 -1.713505 17 16 0 -1.908075 -0.224782 -0.749410 18 1 0 1.850325 -2.633955 0.315136 19 1 0 2.952679 0.126125 -1.926862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.469817 1.473562 0.000000 4 C 2.874985 2.526070 1.487028 0.000000 5 C 2.437257 2.831693 2.526276 1.473683 0.000000 6 C 1.458002 2.438399 2.875950 2.470145 1.346855 7 H 4.045279 2.703060 2.137897 3.486828 4.663794 8 H 1.088849 2.134379 3.471248 3.962365 3.392609 9 H 2.131212 1.090446 2.186816 3.497717 3.922041 10 C 3.675008 2.441561 1.343468 2.485879 3.779948 11 C 4.217431 3.779365 2.485480 1.343452 2.441930 12 H 3.441450 3.922353 3.498677 2.187983 1.090745 13 H 2.184481 3.394134 3.963129 3.471015 2.133518 14 H 4.918164 4.218756 2.770546 2.141114 3.452533 15 O 4.323238 3.681842 3.553683 4.150195 4.763731 16 O 3.852954 3.971367 3.871330 3.564207 3.434921 17 S 3.549852 3.339963 3.421666 3.681941 3.878241 18 H 4.600584 3.452316 2.141023 2.770730 4.219284 19 H 4.876312 4.662149 3.485823 2.136786 2.701814 6 7 8 9 10 6 C 0.000000 7 H 4.879014 0.000000 8 H 2.183404 4.766260 0.000000 9 H 3.442724 2.436794 2.495265 0.000000 10 C 4.218579 1.080345 4.573210 2.636034 0.000000 11 C 3.675212 4.021828 5.303965 4.656367 2.941877 12 H 2.130061 5.613879 4.305006 5.012635 4.657978 13 H 1.088610 5.937676 2.458346 4.307146 5.304924 14 H 4.600797 3.722448 6.001572 4.921605 2.700278 15 O 4.840718 3.793458 4.877439 3.780687 3.663691 16 O 3.582687 5.286141 4.455659 4.647455 4.684649 17 S 3.825840 4.379494 4.075640 3.734845 4.023420 18 H 4.919224 1.800626 5.560733 3.716577 1.080570 19 H 4.043577 5.101938 5.934872 5.611437 4.021953 11 12 13 14 15 11 C 0.000000 12 H 2.638042 0.000000 13 H 4.572734 2.492586 0.000000 14 H 1.080277 3.718299 5.560253 0.000000 15 O 4.699969 5.516028 5.638121 4.761075 0.000000 16 O 4.125691 3.810804 4.058392 4.696781 2.628186 17 S 4.409916 4.559101 4.477546 4.785051 1.406822 18 H 2.699954 4.923331 6.002276 2.082679 4.127853 19 H 1.080198 2.437261 4.763625 1.800914 5.454295 16 17 18 19 16 O 0.000000 17 S 1.406433 0.000000 18 H 5.101421 4.589438 0.000000 19 H 4.439797 5.013627 3.722872 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): 1.1983884 0.7883675 0.7214419 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 331.4683780298 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000546 0.000108 0.000464 Rot= 1.000000 -0.000015 -0.000054 0.000002 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) = -0.124673846946E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-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 0.000278500 0.000045980 0.000225626 2 6 0.000287476 0.000036034 0.000223539 3 6 0.000161778 0.000026924 0.000135425 4 6 0.000103118 0.000025865 0.000092553 5 6 0.000073951 0.000025882 0.000084319 6 6 0.000161366 0.000022072 0.000145147 7 1 0.000013780 0.000001911 0.000007588 8 1 0.000032913 0.000003037 0.000021018 9 1 0.000034183 0.000005570 0.000021070 10 6 0.000107297 0.000020809 0.000073851 11 6 0.000083343 0.000028736 0.000074140 12 1 -0.000002606 -0.000000502 0.000005172 13 1 0.000012222 0.000001420 0.000012006 14 1 0.000009315 0.000003085 0.000007290 15 8 -0.000215851 -0.000013982 -0.000103065 16 8 -0.000460477 -0.000134547 -0.000425205 17 16 -0.000679843 -0.000104636 -0.000609030 18 1 -0.000003411 0.000004697 0.000003787 19 1 0.000002945 0.000001646 0.000004770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679843 RMS 0.000174592 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006749675 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89842 # 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 0.042616 1.328207 1.797937 2 6 0 0.211881 -0.007471 1.843117 3 6 0 1.068790 -0.722699 0.881089 4 6 0 1.721165 0.089244 -0.180228 5 6 0 1.494175 1.544964 -0.147915 6 6 0 0.706214 2.128314 0.775560 7 1 0 0.758473 -2.652870 1.746384 8 1 0 -0.583275 1.855336 2.516240 9 1 0 -0.271950 -0.618745 2.605544 10 6 0 1.234811 -2.051774 0.985524 11 6 0 2.481319 -0.452984 -1.146166 12 1 0 1.991956 2.129500 -0.922680 13 1 0 0.536340 3.203468 0.792177 14 1 0 2.679750 -1.511529 -1.230462 15 8 0 -2.050579 -1.618599 -0.607795 16 8 0 -1.461064 0.684938 -1.727742 17 16 0 -1.919083 -0.226249 -0.759352 18 1 0 1.850529 -2.633798 0.314874 19 1 0 2.954418 0.127276 -1.924813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.469789 1.473547 0.000000 4 C 2.875012 2.526107 1.487023 0.000000 5 C 2.437282 2.831702 2.526281 1.473665 0.000000 6 C 1.458008 2.438365 2.875913 2.470115 1.346843 7 H 4.045254 2.703008 2.137894 3.486803 4.663843 8 H 1.088836 2.134343 3.471210 3.962381 3.392617 9 H 2.131151 1.090433 2.186810 3.497754 3.922036 10 C 3.674999 2.441521 1.343470 2.485855 3.780010 11 C 4.217542 3.779503 2.485508 1.343459 2.441875 12 H 3.441475 3.922365 3.498693 2.187969 1.090747 13 H 2.184473 3.394095 3.963104 3.470991 2.133508 14 H 4.918311 4.218940 2.770577 2.141110 3.452484 15 O 4.341966 3.704243 3.570696 4.162402 4.773352 16 O 3.886549 4.003649 3.897127 3.588347 3.459615 17 S 3.578313 3.370714 3.444545 3.699504 3.893761 18 H 4.600598 3.452287 2.141031 2.770707 4.219385 19 H 4.876443 4.662291 3.485848 2.136805 2.701761 6 7 8 9 10 6 C 0.000000 7 H 4.879032 0.000000 8 H 2.183406 4.766224 0.000000 9 H 3.442671 2.436717 2.495191 0.000000 10 C 4.218606 1.080334 4.573187 2.635976 0.000000 11 C 3.675205 4.021759 5.304083 4.656533 2.941771 12 H 2.130059 5.613951 4.305014 5.012633 4.658064 13 H 1.088618 5.937723 2.458331 4.307081 5.304980 14 H 4.600808 3.722308 6.001741 4.921844 2.700057 15 O 4.853136 3.808233 4.897019 3.806412 3.676967 16 O 3.612056 5.304419 4.489067 4.678777 4.703100 17 S 3.846051 4.397329 4.104495 3.766912 4.040319 18 H 4.919288 1.800603 5.560731 3.716520 1.080570 19 H 4.043586 5.101869 5.935015 5.611607 4.021861 11 12 13 14 15 11 C 0.000000 12 H 2.637924 0.000000 13 H 4.572719 2.492581 0.000000 14 H 1.080278 3.718183 5.560259 0.000000 15 O 4.710265 5.521728 5.648398 4.772336 0.000000 16 O 4.144331 3.828607 4.084435 4.713608 2.628325 17 S 4.423185 4.568638 4.494363 4.798245 1.406733 18 H 2.699720 4.923469 6.002381 2.082105 4.135286 19 H 1.080192 2.437110 4.763622 1.800902 5.461923 16 17 18 19 16 O 0.000000 17 S 1.406351 0.000000 18 H 5.113995 4.600025 0.000000 19 H 4.454919 5.023374 3.722673 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): 1.1967174 0.7807596 0.7157853 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 331.0425780097 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000539 0.000103 0.000469 Rot= 1.000000 -0.000014 -0.000058 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) = -0.125580810303E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-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 0.000265427 0.000043221 0.000214806 2 6 0.000277299 0.000032477 0.000215479 3 6 0.000150902 0.000024036 0.000129785 4 6 0.000091346 0.000023262 0.000086077 5 6 0.000054309 0.000022372 0.000073078 6 6 0.000141804 0.000016487 0.000132733 7 1 0.000013272 0.000001791 0.000006962 8 1 0.000032407 0.000002608 0.000019427 9 1 0.000034302 0.000005872 0.000019601 10 6 0.000098276 0.000018667 0.000068887 11 6 0.000077931 0.000026305 0.000071262 12 1 -0.000005285 -0.000001593 0.000004908 13 1 0.000010049 0.000000757 0.000010818 14 1 0.000009341 0.000003278 0.000007400 15 8 -0.000206540 -0.000009218 -0.000102083 16 8 -0.000428037 -0.000127434 -0.000400195 17 16 -0.000614384 -0.000089270 -0.000567707 18 1 -0.000004739 0.000005113 0.000004117 19 1 0.000002320 0.000001268 0.000004646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614384 RMS 0.000162059 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 20 Maximum DWI gradient std dev = 0.008284670 at pt 34 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20352 # 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 0.054959 1.329911 1.808380 2 6 0 0.224918 -0.005645 1.853688 3 6 0 1.076000 -0.721487 0.886977 4 6 0 1.725370 0.090296 -0.176297 5 6 0 1.496649 1.545749 -0.144926 6 6 0 0.712588 2.129395 0.781661 7 1 0 0.765255 -2.652064 1.751210 8 1 0 -0.567024 1.857418 2.529776 9 1 0 -0.254668 -0.616455 2.619147 10 6 0 1.239308 -2.051101 0.988835 11 6 0 2.484969 -0.451749 -1.142784 12 1 0 1.990206 2.129880 -0.922699 13 1 0 0.541802 3.204419 0.797889 14 1 0 2.685143 -1.510045 -1.226100 15 8 0 -2.058011 -1.619474 -0.611359 16 8 0 -1.475947 0.680774 -1.742151 17 16 0 -1.929708 -0.227608 -0.769232 18 1 0 1.850326 -2.633725 0.314419 19 1 0 2.955981 0.128402 -1.922768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.469766 1.473533 0.000000 4 C 2.875042 2.526144 1.487019 0.000000 5 C 2.437307 2.831710 2.526288 1.473649 0.000000 6 C 1.458014 2.438332 2.875881 2.470089 1.346833 7 H 4.045233 2.702961 2.137893 3.486781 4.663894 8 H 1.088824 2.134308 3.471177 3.962402 3.392626 9 H 2.131092 1.090421 2.186806 3.497793 3.922032 10 C 3.674994 2.441484 1.343471 2.485833 3.780075 11 C 4.217657 3.779641 2.485534 1.343465 2.441822 12 H 3.441500 3.922376 3.498713 2.187957 1.090751 13 H 2.184466 3.394060 3.963085 3.470971 2.133499 14 H 4.918465 4.219126 2.770607 2.141107 3.452439 15 O 4.361038 3.727286 3.587954 4.174514 4.782448 16 O 3.920628 4.036604 3.923148 3.612340 3.483624 17 S 3.606779 3.401675 3.467165 3.716482 3.908258 18 H 4.600617 3.452260 2.141041 2.770686 4.219489 19 H 4.876579 4.662434 3.485873 2.136823 2.701712 6 7 8 9 10 6 C 0.000000 7 H 4.879052 0.000000 8 H 2.183411 4.766189 0.000000 9 H 3.442620 2.436649 2.495116 0.000000 10 C 4.218637 1.080324 4.573167 2.635923 0.000000 11 C 3.675205 4.021691 5.304207 4.656700 2.941665 12 H 2.130059 5.614025 4.305025 5.012632 4.658154 13 H 1.088626 5.937773 2.458321 4.307021 5.305041 14 H 4.600827 3.722171 6.001917 4.922085 2.699836 15 O 4.865259 3.823454 4.917169 3.833309 3.690424 16 O 3.641129 5.323004 4.523272 4.711183 4.721656 17 S 3.865549 4.415138 4.133727 3.799746 4.056918 18 H 4.919357 1.800579 5.560733 3.716470 1.080570 19 H 4.043603 5.101802 5.935167 5.611779 4.021769 11 12 13 14 15 11 C 0.000000 12 H 2.637809 0.000000 13 H 4.572710 2.492575 0.000000 14 H 1.080278 3.718070 5.560271 0.000000 15 O 4.720663 5.526540 5.658176 4.784077 0.000000 16 O 4.163017 3.845208 4.109975 4.730822 2.628428 17 S 4.436119 4.576793 4.510327 4.811469 1.406654 18 H 2.699486 4.923612 6.002491 2.081532 4.142568 19 H 1.080187 2.436960 4.763624 1.800891 5.469459 16 17 18 19 16 O 0.000000 17 S 1.406282 0.000000 18 H 5.126352 4.610028 0.000000 19 H 4.469869 5.032629 3.722475 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): 1.1950686 0.7733044 0.7102284 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 330.6224351125 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000532 0.000098 0.000473 Rot= 1.000000 -0.000012 -0.000061 -0.000003 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) = -0.126427733128E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=1.46D-02 Max=2.25D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-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 0.000252537 0.000040811 0.000203569 2 6 0.000266669 0.000029143 0.000206731 3 6 0.000140246 0.000021392 0.000124109 4 6 0.000080569 0.000021015 0.000080003 5 6 0.000037094 0.000019268 0.000063392 6 6 0.000124064 0.000011285 0.000121515 7 1 0.000012742 0.000001692 0.000006299 8 1 0.000031877 0.000002194 0.000017711 9 1 0.000034310 0.000006233 0.000017899 10 6 0.000089491 0.000016820 0.000063965 11 6 0.000072669 0.000024096 0.000068302 12 1 -0.000007679 -0.000002709 0.000004975 13 1 0.000008106 0.000000078 0.000009808 14 1 0.000009256 0.000003567 0.000007437 15 8 -0.000197984 -0.000005423 -0.000100530 16 8 -0.000399257 -0.000121260 -0.000376365 17 16 -0.000550465 -0.000074682 -0.000527898 18 1 -0.000006002 0.000005581 0.000004527 19 1 0.000001758 0.000000901 0.000004551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550465 RMS 0.000150167 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010189816 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50862 # 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 0.067480 1.331578 1.819051 2 6 0 0.238303 -0.003834 1.864574 3 6 0 1.083210 -0.720320 0.892955 4 6 0 1.729357 0.091292 -0.172406 5 6 0 1.498496 1.546419 -0.142228 6 6 0 0.718553 2.130374 0.787621 7 1 0 0.772072 -2.651305 1.756135 8 1 0 -0.550322 1.859487 2.543721 9 1 0 -0.236615 -0.614132 2.633331 10 6 0 1.243672 -2.050484 0.992141 11 6 0 2.488604 -0.450524 -1.139305 12 1 0 1.987365 2.130090 -0.923305 13 1 0 0.546588 3.205227 0.803293 14 1 0 2.690875 -1.508516 -1.221419 15 8 0 -2.065646 -1.620192 -0.615116 16 8 0 -1.490812 0.676593 -1.756751 17 16 0 -1.939889 -0.228863 -0.779024 18 1 0 1.849700 -2.633732 0.313772 19 1 0 2.957374 0.129508 -1.920722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.469747 1.473521 0.000000 4 C 2.875074 2.526179 1.487016 0.000000 5 C 2.437330 2.831718 2.526297 1.473636 0.000000 6 C 1.458019 2.438301 2.875853 2.470067 1.346823 7 H 4.045215 2.702919 2.137893 3.486761 4.663942 8 H 1.088813 2.134276 3.471147 3.962424 3.392638 9 H 2.131035 1.090411 2.186806 3.497832 3.922029 10 C 3.674990 2.441451 1.343473 2.485813 3.780138 11 C 4.217772 3.779773 2.485560 1.343471 2.441774 12 H 3.441526 3.922387 3.498734 2.187947 1.090755 13 H 2.184461 3.394029 3.963070 3.470954 2.133490 14 H 4.918618 4.219305 2.770635 2.141105 3.452398 15 O 4.380451 3.750955 3.605460 4.186553 4.791050 16 O 3.955204 4.070235 3.949418 3.636236 3.507027 17 S 3.635175 3.432749 3.489437 3.732808 3.921686 18 H 4.600636 3.452238 2.141052 2.770669 4.219590 19 H 4.876716 4.662574 3.485897 2.136842 2.701666 6 7 8 9 10 6 C 0.000000 7 H 4.879071 0.000000 8 H 2.183418 4.766158 0.000000 9 H 3.442572 2.436595 2.495042 0.000000 10 C 4.218667 1.080314 4.573149 2.635879 0.000000 11 C 3.675209 4.021628 5.304329 4.656862 2.941563 12 H 2.130059 5.614095 4.305039 5.012634 4.658241 13 H 1.088635 5.937820 2.458316 4.306965 5.305100 14 H 4.600850 3.722042 6.002090 4.922318 2.699625 15 O 4.877108 3.839098 4.937877 3.861337 3.704054 16 O 3.669959 5.341902 4.558269 4.744660 4.740333 17 S 3.884287 4.432830 4.163260 3.833241 4.073130 18 H 4.919424 1.800556 5.560737 3.716429 1.080570 19 H 4.043625 5.101739 5.935319 5.611948 4.021680 11 12 13 14 15 11 C 0.000000 12 H 2.637700 0.000000 13 H 4.572705 2.492569 0.000000 14 H 1.080280 3.717963 5.560288 0.000000 15 O 4.731183 5.530506 5.667480 4.796308 0.000000 16 O 4.181792 3.860699 4.135071 4.748452 2.628495 17 S 4.448650 4.583536 4.525403 4.824645 1.406583 18 H 2.699264 4.923749 6.002597 2.080985 4.149703 19 H 1.080183 2.436818 4.763632 1.800880 5.476932 16 17 18 19 16 O 0.000000 17 S 1.406226 0.000000 18 H 5.138515 4.619370 0.000000 19 H 4.484701 5.041338 3.722284 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): 1.1934510 0.7660057 0.7047738 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 330.2081153010 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000523 0.000093 0.000477 Rot= 1.000000 -0.000011 -0.000063 -0.000005 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) = -0.127217890629E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=1.46D-02 Max=2.26D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-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 0.000239851 0.000038724 0.000191997 2 6 0.000255677 0.000026017 0.000197403 3 6 0.000129848 0.000018967 0.000118437 4 6 0.000070708 0.000019087 0.000074281 5 6 0.000022099 0.000016529 0.000055083 6 6 0.000107986 0.000006444 0.000111373 7 1 0.000012188 0.000001612 0.000005603 8 1 0.000031321 0.000001803 0.000015891 9 1 0.000034219 0.000006644 0.000015997 10 6 0.000080963 0.000015260 0.000059100 11 6 0.000067571 0.000022088 0.000065285 12 1 -0.000009796 -0.000003843 0.000005318 13 1 0.000006376 -0.000000613 0.000008959 14 1 0.000009076 0.000003940 0.000007410 15 8 -0.000190042 -0.000002452 -0.000098505 16 8 -0.000373543 -0.000115985 -0.000353311 17 16 -0.000488551 -0.000060865 -0.000489807 18 1 -0.000007203 0.000006094 0.000005008 19 1 0.000001252 0.000000549 0.000004477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489807 RMS 0.000138913 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012501930 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81372 # 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 0.080166 1.333212 1.829928 2 6 0 0.252016 -0.002034 1.875748 3 6 0 1.090404 -0.719196 0.899011 4 6 0 1.733125 0.092237 -0.168555 5 6 0 1.499728 1.546976 -0.139804 6 6 0 0.724113 2.131253 0.793444 7 1 0 0.778889 -2.650590 1.761137 8 1 0 -0.533192 1.861547 2.558040 9 1 0 -0.217820 -0.611772 2.648051 10 6 0 1.247881 -2.049922 0.995433 11 6 0 2.492219 -0.449302 -1.135737 12 1 0 1.983467 2.130132 -0.924458 13 1 0 0.550712 3.205894 0.808409 14 1 0 2.696926 -1.506936 -1.216438 15 8 0 -2.073507 -1.620758 -0.619064 16 8 0 -1.505703 0.672390 -1.771553 17 16 0 -1.949565 -0.230016 -0.788702 18 1 0 1.848631 -2.633814 0.312935 19 1 0 2.958599 0.130602 -1.918673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.469730 1.473510 0.000000 4 C 2.875104 2.526212 1.487014 0.000000 5 C 2.437353 2.831725 2.526305 1.473623 0.000000 6 C 1.458024 2.438273 2.875826 2.470048 1.346815 7 H 4.045198 2.702884 2.137893 3.486743 4.663984 8 H 1.088804 2.134247 3.471121 3.962445 3.392651 9 H 2.130982 1.090402 2.186808 3.497868 3.922027 10 C 3.674987 2.441423 1.343475 2.485794 3.780193 11 C 4.217881 3.779894 2.485583 1.343476 2.441730 12 H 3.441551 3.922399 3.498753 2.187939 1.090760 13 H 2.184457 3.394000 3.963056 3.470940 2.133483 14 H 4.918762 4.219471 2.770663 2.141104 3.452362 15 O 4.400206 3.775237 3.623217 4.198543 4.799192 16 O 3.990280 4.104538 3.975953 3.660080 3.529890 17 S 3.663429 3.463846 3.511280 3.748418 3.934005 18 H 4.600655 3.452221 2.141064 2.770655 4.219681 19 H 4.876848 4.662704 3.485921 2.136860 2.701628 6 7 8 9 10 6 C 0.000000 7 H 4.879084 0.000000 8 H 2.183427 4.766130 0.000000 9 H 3.442527 2.436560 2.494969 0.000000 10 C 4.218691 1.080305 4.573133 2.635849 0.000000 11 C 3.675215 4.021573 5.304443 4.657011 2.941470 12 H 2.130062 5.614155 4.305055 5.012636 4.658317 13 H 1.088644 5.937859 2.458318 4.306913 5.305151 14 H 4.600874 3.721930 6.002252 4.922534 2.699433 15 O 4.888706 3.855137 4.959134 3.890458 3.717849 16 O 3.698591 5.361106 4.594045 4.779186 4.759140 17 S 3.902221 4.450317 4.193022 3.867292 4.088870 18 H 4.919482 1.800532 5.560742 3.716401 1.080571 19 H 4.043651 5.101682 5.935464 5.612104 4.021598 11 12 13 14 15 11 C 0.000000 12 H 2.637602 0.000000 13 H 4.572703 2.492565 0.000000 14 H 1.080281 3.717868 5.560307 0.000000 15 O 4.741847 5.533668 5.676335 4.809038 0.000000 16 O 4.200695 3.875163 4.159771 4.766519 2.628529 17 S 4.460714 4.588841 4.539562 4.837703 1.406522 18 H 2.699064 4.923871 6.002690 2.080491 4.156690 19 H 1.080179 2.436691 4.763645 1.800871 5.484372 16 17 18 19 16 O 0.000000 17 S 1.406182 0.000000 18 H 5.150498 4.627974 0.000000 19 H 4.499463 5.049451 3.722109 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): 1.1918741 0.7588672 0.6994237 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 329.7998137222 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000514 0.000089 0.000481 Rot= 1.000000 -0.000010 -0.000066 -0.000007 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) = -0.127954346183E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-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 0.000227403 0.000036930 0.000180183 2 6 0.000244460 0.000023106 0.000187645 3 6 0.000119744 0.000016733 0.000112804 4 6 0.000061721 0.000017445 0.000068885 5 6 0.000009112 0.000014119 0.000047991 6 6 0.000093449 0.000001950 0.000102204 7 1 0.000011622 0.000001548 0.000004888 8 1 0.000030743 0.000001433 0.000013991 9 1 0.000034042 0.000007101 0.000013926 10 6 0.000072715 0.000013975 0.000054306 11 6 0.000062643 0.000020270 0.000062231 12 1 -0.000011658 -0.000004983 0.000005895 13 1 0.000004841 -0.000001311 0.000008248 14 1 0.000008809 0.000004384 0.000007325 15 8 -0.000182594 -0.000000140 -0.000096083 16 8 -0.000350382 -0.000111548 -0.000330710 17 16 -0.000429124 -0.000047875 -0.000453707 18 1 -0.000008345 0.000006653 0.000005556 19 1 0.000000799 0.000000210 0.000004421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453707 RMS 0.000128309 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015260561 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11882 # 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 0.093005 1.334815 1.840989 2 6 0 0.266039 -0.000243 1.887184 3 6 0 1.097570 -0.718113 0.905133 4 6 0 1.736672 0.093132 -0.164744 5 6 0 1.500361 1.547421 -0.137635 6 6 0 0.729272 2.132035 0.799136 7 1 0 0.785673 -2.649920 1.766197 8 1 0 -0.515652 1.863603 2.572696 9 1 0 -0.198313 -0.609374 2.663264 10 6 0 1.251910 -2.049411 0.998700 11 6 0 2.495807 -0.448080 -1.132083 12 1 0 1.978542 2.130007 -0.926118 13 1 0 0.554185 3.206423 0.813252 14 1 0 2.703276 -1.505299 -1.211176 15 8 0 -2.081615 -1.621179 -0.623197 16 8 0 -1.520657 0.668160 -1.786561 17 16 0 -1.958684 -0.231072 -0.798246 18 1 0 1.847098 -2.633968 0.311909 19 1 0 2.959659 0.131687 -1.916617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.469714 1.473501 0.000000 4 C 2.875131 2.526240 1.487013 0.000000 5 C 2.437377 2.831732 2.526311 1.473612 0.000000 6 C 1.458030 2.438246 2.875799 2.470029 1.346808 7 H 4.045181 2.702858 2.137893 3.486727 4.664014 8 H 1.088796 2.134219 3.471096 3.962462 3.392665 9 H 2.130932 1.090395 2.186815 3.497900 3.922026 10 C 3.674982 2.441400 1.343477 2.485777 3.780236 11 C 4.217976 3.779999 2.485605 1.343481 2.441692 12 H 3.441578 3.922410 3.498768 2.187933 1.090765 13 H 2.184456 3.393975 3.963041 3.470926 2.133477 14 H 4.918889 4.219615 2.770689 2.141104 3.452331 15 O 4.420303 3.800122 3.641227 4.210506 4.806906 16 O 4.025848 4.139499 4.002760 3.683903 3.552267 17 S 3.691474 3.494883 3.532619 3.763255 3.945178 18 H 4.600670 3.452209 2.141077 2.770644 4.219755 19 H 4.876969 4.662821 3.485945 2.136877 2.701598 6 7 8 9 10 6 C 0.000000 7 H 4.879085 0.000000 8 H 2.183439 4.766107 0.000000 9 H 3.442485 2.436551 2.494899 0.000000 10 C 4.218704 1.080297 4.573119 2.635835 0.000000 11 C 3.675220 4.021528 5.304540 4.657140 2.941390 12 H 2.130066 5.614196 4.305076 5.012640 4.658374 13 H 1.088653 5.937882 2.458325 4.306867 5.305186 14 H 4.600896 3.721842 6.002390 4.922721 2.699272 15 O 4.900075 3.871544 4.980932 3.920638 3.731799 16 O 3.727055 5.380605 4.630578 4.814731 4.778075 17 S 3.919312 4.467515 4.222944 3.901803 4.104057 18 H 4.919523 1.800509 5.560746 3.716391 1.080573 19 H 4.043678 5.101634 5.935592 5.612243 4.021525 11 12 13 14 15 11 C 0.000000 12 H 2.637520 0.000000 13 H 4.572703 2.492564 0.000000 14 H 1.080283 3.717788 5.560326 0.000000 15 O 4.752675 5.536067 5.684767 4.822274 0.000000 16 O 4.219753 3.888670 4.184110 4.785039 2.628530 17 S 4.472251 4.592689 4.552780 4.850570 1.406468 18 H 2.698897 4.923966 6.002761 2.080077 4.163526 19 H 1.080177 2.436588 4.763664 1.800862 5.491805 16 17 18 19 16 O 0.000000 17 S 1.406149 0.000000 18 H 5.162306 4.635766 0.000000 19 H 4.514194 5.056921 3.721958 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): 1.1903477 0.7518921 0.6941805 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 329.3977644505 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000504 0.000085 0.000484 Rot= 1.000000 -0.000009 -0.000068 -0.000009 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) = -0.128640053477E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-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 0.000215268 0.000035418 0.000168249 2 6 0.000233159 0.000020398 0.000177597 3 6 0.000109983 0.000014678 0.000107267 4 6 0.000053547 0.000016065 0.000063803 5 6 -0.000002057 0.000011999 0.000041963 6 6 0.000080336 -0.000002218 0.000093919 7 1 0.000011047 0.000001498 0.000004163 8 1 0.000030150 0.000001085 0.000012031 9 1 0.000033794 0.000007599 0.000011715 10 6 0.000064779 0.000012956 0.000049609 11 6 0.000057900 0.000018619 0.000059162 12 1 -0.000013284 -0.000006124 0.000006665 13 1 0.000003480 -0.000002011 0.000007661 14 1 0.000008470 0.000004888 0.000007197 15 8 -0.000175513 0.000001690 -0.000093343 16 8 -0.000329319 -0.000107881 -0.000308317 17 16 -0.000372703 -0.000035801 -0.000419878 18 1 -0.000009432 0.000007254 0.000006161 19 1 0.000000395 -0.000000115 0.000004377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419878 RMS 0.000118382 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018510353 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42392 # 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 0.105982 1.336391 1.852212 2 6 0 0.280354 0.001543 1.898856 3 6 0 1.104691 -0.717067 0.911310 4 6 0 1.739997 0.093981 -0.160973 5 6 0 1.500406 1.547756 -0.135708 6 6 0 0.734035 2.132721 0.804701 7 1 0 0.792387 -2.649289 1.771296 8 1 0 -0.497721 1.865662 2.587655 9 1 0 -0.178119 -0.606932 2.678927 10 6 0 1.255736 -2.048948 1.001930 11 6 0 2.499360 -0.446851 -1.128350 12 1 0 1.972622 2.129715 -0.928247 13 1 0 0.557019 3.206815 0.817838 14 1 0 2.709904 -1.503598 -1.205648 15 8 0 -2.089988 -1.621463 -0.627510 16 8 0 -1.535699 0.663904 -1.801766 17 16 0 -1.967199 -0.232037 -0.807638 18 1 0 1.845078 -2.634189 0.310692 19 1 0 2.960557 0.132769 -1.914554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.469698 1.473492 0.000000 4 C 2.875153 2.526262 1.487012 0.000000 5 C 2.437400 2.831740 2.526314 1.473603 0.000000 6 C 1.458037 2.438221 2.875768 2.470009 1.346802 7 H 4.045164 2.702843 2.137894 3.486712 4.664027 8 H 1.088789 2.134194 3.471073 3.962473 3.392680 9 H 2.130886 1.090390 2.186825 3.497925 3.922027 10 C 3.674974 2.441385 1.343478 2.485759 3.780260 11 C 4.218052 3.780083 2.485625 1.343484 2.441661 12 H 3.441607 3.922422 3.498777 2.187929 1.090771 13 H 2.184457 3.393952 3.963021 3.470914 2.133472 14 H 4.918990 4.219729 2.770713 2.141103 3.452307 15 O 4.440744 3.825597 3.659491 4.222462 4.814223 16 O 4.061886 4.175090 4.029829 3.707721 3.574196 17 S 3.719255 3.525786 3.553386 3.777270 3.955179 18 H 4.600679 3.452204 2.141091 2.770636 4.219803 19 H 4.877072 4.662919 3.485968 2.136894 2.701578 6 7 8 9 10 6 C 0.000000 7 H 4.879071 0.000000 8 H 2.183454 4.766089 0.000000 9 H 3.442448 2.436576 2.494834 0.000000 10 C 4.218700 1.080289 4.573107 2.635843 0.000000 11 C 3.675221 4.021497 5.304612 4.657240 2.941328 12 H 2.130073 5.614211 4.305100 5.012646 4.658405 13 H 1.088662 5.937882 2.458337 4.306825 5.305199 14 H 4.600910 3.721784 6.002493 4.922866 2.699151 15 O 4.911235 3.888288 5.003263 3.951840 3.745889 16 O 3.755368 5.400371 4.667830 4.851253 4.797123 17 S 3.935529 4.484342 4.252967 3.936685 4.118618 18 H 4.919542 1.800486 5.560749 3.716401 1.080574 19 H 4.043706 5.101598 5.935697 5.612354 4.021466 11 12 13 14 15 11 C 0.000000 12 H 2.637459 0.000000 13 H 4.572703 2.492566 0.000000 14 H 1.080286 3.717727 5.560341 0.000000 15 O 4.763682 5.537740 5.692797 4.836021 0.000000 16 O 4.238982 3.901276 4.208110 4.804016 2.628500 17 S 4.483208 4.595064 4.565036 4.863186 1.406423 18 H 2.698773 4.924025 6.002801 2.079771 4.170201 19 H 1.080176 2.436516 4.763687 1.800853 5.499256 16 17 18 19 16 O 0.000000 17 S 1.406127 0.000000 18 H 5.173930 4.642677 0.000000 19 H 4.528923 5.063707 3.721837 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): 1.1888816 0.7450836 0.6890461 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 329.0022495116 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000494 0.000081 0.000486 Rot= 1.000000 -0.000008 -0.000070 -0.000010 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) = -0.129277913893E-01 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-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 0.000203528 0.000034174 0.000156308 2 6 0.000221904 0.000017887 0.000167398 3 6 0.000100602 0.000012780 0.000101872 4 6 0.000046133 0.000014918 0.000059009 5 6 -0.000011595 0.000010140 0.000036854 6 6 0.000068544 -0.000006082 0.000086458 7 1 0.000010471 0.000001461 0.000003436 8 1 0.000029555 0.000000762 0.000010031 9 1 0.000033494 0.000008134 0.000009394 10 6 0.000057191 0.000012196 0.000045038 11 6 0.000053358 0.000017121 0.000056111 12 1 -0.000014697 -0.000007257 0.000007599 13 1 0.000002284 -0.000002713 0.000007185 14 1 0.000008073 0.000005442 0.000007030 15 8 -0.000168689 0.000003236 -0.000090345 16 8 -0.000309948 -0.000104888 -0.000285971 17 16 -0.000319780 -0.000024782 -0.000388575 18 1 -0.000010464 0.000007899 0.000006825 19 1 0.000000036 -0.000000425 0.000004344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388575 RMS 0.000109154 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022294595 at pt 101 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72902 # 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 0.119090 1.337947 1.863578 2 6 0 0.294947 0.003330 1.910740 3 6 0 1.111756 -0.716057 0.917531 4 6 0 1.743099 0.094786 -0.157246 5 6 0 1.499875 1.547984 -0.134009 6 6 0 0.738408 2.133314 0.810140 7 1 0 0.798997 -2.648696 1.776414 8 1 0 -0.479415 1.867732 2.602881 9 1 0 -0.157262 -0.604439 2.695000 10 6 0 1.259332 -2.048530 1.005114 11 6 0 2.502874 -0.445613 -1.124544 12 1 0 1.965733 2.129255 -0.930811 13 1 0 0.559227 3.207072 0.822179 14 1 0 2.716793 -1.501826 -1.199873 15 8 0 -2.098638 -1.621616 -0.631997 16 8 0 -1.550843 0.659621 -1.817146 17 16 0 -1.975074 -0.232921 -0.816869 18 1 0 1.842546 -2.634472 0.309285 19 1 0 2.961296 0.133853 -1.912483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.469681 1.473486 0.000000 4 C 2.875167 2.526277 1.487012 0.000000 5 C 2.437424 2.831749 2.526311 1.473595 0.000000 6 C 1.458045 2.438198 2.875732 2.469987 1.346797 7 H 4.045144 2.702841 2.137894 3.486698 4.664018 8 H 1.088783 2.134172 3.471051 3.962475 3.392697 9 H 2.130844 1.090385 2.186838 3.497941 3.922029 10 C 3.674961 2.441378 1.343478 2.485742 3.780260 11 C 4.218103 3.780138 2.485643 1.343486 2.441638 12 H 3.441638 3.922435 3.498777 2.187929 1.090777 13 H 2.184459 3.393932 3.962994 3.470901 2.133469 14 H 4.919055 4.219804 2.770736 2.141103 3.452289 15 O 4.461527 3.851650 3.678003 4.234426 4.821167 16 O 4.098357 4.211270 4.057139 3.731536 3.595695 17 S 3.746724 3.556495 3.573525 3.790422 3.963986 18 H 4.600678 3.452205 2.141106 2.770630 4.219818 19 H 4.877152 4.662992 3.485989 2.136911 2.701571 6 7 8 9 10 6 C 0.000000 7 H 4.879034 0.000000 8 H 2.183471 4.766078 0.000000 9 H 3.442414 2.436640 2.494775 0.000000 10 C 4.218672 1.080283 4.573096 2.635877 0.000000 11 C 3.675216 4.021484 5.304650 4.657302 2.941290 12 H 2.130084 5.614192 4.305128 5.012654 4.658400 13 H 1.088672 5.937851 2.458355 4.306789 5.305183 14 H 4.600914 3.721765 6.002550 4.922959 2.699082 15 O 4.922204 3.905333 5.026119 3.984030 3.760100 16 O 3.783527 5.420368 4.705755 4.888699 4.816255 17 S 3.950849 4.500728 4.283039 3.971862 4.132486 18 H 4.919529 1.800463 5.560749 3.716436 1.080576 19 H 4.043730 5.101576 5.935768 5.612430 4.021424 11 12 13 14 15 11 C 0.000000 12 H 2.637422 0.000000 13 H 4.572702 2.492574 0.000000 14 H 1.080288 3.717692 5.560352 0.000000 15 O 4.774883 5.538722 5.700448 4.850279 0.000000 16 O 4.258387 3.913020 4.231777 4.823442 2.628441 17 S 4.493542 4.595957 4.576320 4.875492 1.406385 18 H 2.698704 4.924033 6.002800 2.079604 4.176700 19 H 1.080175 2.436483 4.763716 1.800845 5.506746 16 17 18 19 16 O 0.000000 17 S 1.406114 0.000000 18 H 5.185349 4.648644 0.000000 19 H 4.543668 5.069777 3.721757 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): 1.1874858 0.7384446 0.6840224 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 328.6135927219 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000482 0.000078 0.000487 Rot= 1.000000 -0.000007 -0.000072 -0.000012 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) = -0.129870792587E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=1.47D-02 Max=2.30D-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=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-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 0.000192246 0.000033180 0.000144469 2 6 0.000210835 0.000015567 0.000157177 3 6 0.000091642 0.000011017 0.000096670 4 6 0.000039441 0.000013980 0.000054498 5 6 -0.000019678 0.000008519 0.000032553 6 6 0.000057990 -0.000009657 0.000079753 7 1 0.000009901 0.000001434 0.000002715 8 1 0.000028967 0.000000460 0.000008010 9 1 0.000033156 0.000008703 0.000006986 10 6 0.000049988 0.000011688 0.000040625 11 6 0.000049028 0.000015754 0.000053101 12 1 -0.000015916 -0.000008381 0.000008667 13 1 0.000001238 -0.000003413 0.000006808 14 1 0.000007623 0.000006038 0.000006834 15 8 -0.000162021 0.000004691 -0.000087153 16 8 -0.000291910 -0.000102447 -0.000263595 17 16 -0.000270801 -0.000014995 -0.000359977 18 1 -0.000011446 0.000008586 0.000007541 19 1 -0.000000283 -0.000000723 0.000004316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359977 RMS 0.000100640 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026663405 at pt 67 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03412 # 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 0.132318 1.339488 1.875065 2 6 0 0.309803 0.005124 1.922812 3 6 0 1.118751 -0.715077 0.923784 4 6 0 1.745976 0.095550 -0.153564 5 6 0 1.498781 1.548104 -0.132524 6 6 0 0.742395 2.133818 0.815457 7 1 0 0.805469 -2.648134 1.781535 8 1 0 -0.460746 1.869822 2.618341 9 1 0 -0.135762 -0.601890 2.711442 10 6 0 1.262675 -2.048150 1.008242 11 6 0 2.506341 -0.444360 -1.120673 12 1 0 1.957903 2.128625 -0.933780 13 1 0 0.560819 3.207197 0.826288 14 1 0 2.723921 -1.499978 -1.193868 15 8 0 -2.107576 -1.621650 -0.636649 16 8 0 -1.566089 0.655317 -1.832670 17 16 0 -1.982283 -0.233734 -0.825933 18 1 0 1.839478 -2.634811 0.307686 19 1 0 2.961877 0.134943 -1.910404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.469661 1.473480 0.000000 4 C 2.875171 2.526283 1.487013 0.000000 5 C 2.437449 2.831760 2.526302 1.473588 0.000000 6 C 1.458055 2.438178 2.875688 2.469962 1.346792 7 H 4.045121 2.702854 2.137894 3.486684 4.663981 8 H 1.088778 2.134152 3.471028 3.962464 3.392714 9 H 2.130807 1.090381 2.186855 3.497945 3.922034 10 C 3.674940 2.441380 1.343477 2.485724 3.780230 11 C 4.218121 3.780160 2.485658 1.343487 2.441624 12 H 3.441672 3.922449 3.498766 2.187931 1.090783 13 H 2.184464 3.393913 3.962957 3.470886 2.133467 14 H 4.919077 4.219833 2.770756 2.141102 3.452278 15 O 4.482652 3.878267 3.696757 4.246411 4.827762 16 O 4.135211 4.247984 4.084652 3.755330 3.616765 17 S 3.773851 3.586964 3.592995 3.802686 3.971595 18 H 4.600665 3.452215 2.141121 2.770626 4.219791 19 H 4.877202 4.663034 3.486010 2.136926 2.701579 6 7 8 9 10 6 C 0.000000 7 H 4.878970 0.000000 8 H 2.183491 4.766075 0.000000 9 H 3.442385 2.436752 2.494722 0.000000 10 C 4.218615 1.080278 4.573085 2.635942 0.000000 11 C 3.675201 4.021492 5.304646 4.657320 2.941280 12 H 2.130098 5.614131 4.305160 5.012663 4.658352 13 H 1.088682 5.937781 2.458378 4.306758 5.305128 14 H 4.600902 3.721793 6.002548 4.922986 2.699078 15 O 4.933000 3.922642 5.049493 4.017173 3.774409 16 O 3.811514 5.440547 4.744291 4.927003 4.835434 17 S 3.965266 4.516611 4.313124 4.007268 4.145607 18 H 4.919476 1.800439 5.560743 3.716501 1.080578 19 H 4.043750 5.101571 5.935796 5.612464 4.021402 11 12 13 14 15 11 C 0.000000 12 H 2.637417 0.000000 13 H 4.572699 2.492589 0.000000 14 H 1.080290 3.717686 5.560353 0.000000 15 O 4.786284 5.539040 5.707738 4.865045 0.000000 16 O 4.277957 3.923921 4.255101 4.843300 2.628355 17 S 4.503219 4.595371 4.586633 4.887444 1.406355 18 H 2.698702 4.923981 6.002747 2.079604 4.183001 19 H 1.080176 2.436499 4.763748 1.800837 5.514292 16 17 18 19 16 O 0.000000 17 S 1.406111 0.000000 18 H 5.196532 4.653614 0.000000 19 H 4.558432 5.075107 3.721725 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): 1.1861701 0.7319774 0.6791106 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 328.2321450594 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000470 0.000075 0.000488 Rot= 1.000000 -0.000006 -0.000074 -0.000013 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) = -0.130421504040E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-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 0.000181496 0.000032421 0.000132832 2 6 0.000200046 0.000013427 0.000147036 3 6 0.000083141 0.000009374 0.000091706 4 6 0.000033419 0.000013226 0.000050250 5 6 -0.000026467 0.000007112 0.000028955 6 6 0.000048593 -0.000012967 0.000073749 7 1 0.000009345 0.000001417 0.000002008 8 1 0.000028397 0.000000180 0.000005982 9 1 0.000032796 0.000009301 0.000004513 10 6 0.000043201 0.000011422 0.000036398 11 6 0.000044911 0.000014510 0.000050154 12 1 -0.000016959 -0.000009491 0.000009848 13 1 0.000000329 -0.000004111 0.000006521 14 1 0.000007136 0.000006664 0.000006617 15 8 -0.000155419 0.000006198 -0.000083820 16 8 -0.000274863 -0.000100373 -0.000241247 17 16 -0.000226157 -0.000006619 -0.000334108 18 1 -0.000012381 0.000009317 0.000008312 19 1 -0.000000564 -0.000001008 0.000004296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334108 RMS 0.000092839 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031744508 at pt 287 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33921 # 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 0.145662 1.341021 1.886653 2 6 0 0.324913 0.006931 1.935049 3 6 0 1.125665 -0.714125 0.930059 4 6 0 1.748627 0.096277 -0.149931 5 6 0 1.497135 1.548120 -0.131245 6 6 0 0.746004 2.134235 0.820653 7 1 0 0.811770 -2.647598 1.786643 8 1 0 -0.441723 1.871942 2.634003 9 1 0 -0.113637 -0.599273 2.728216 10 6 0 1.265740 -2.047805 1.011304 11 6 0 2.509754 -0.443088 -1.116742 12 1 0 1.949154 2.127824 -0.937125 13 1 0 0.561810 3.207191 0.830176 14 1 0 2.731271 -1.498046 -1.187648 15 8 0 -2.116804 -1.621572 -0.641458 16 8 0 -1.581423 0.651000 -1.848293 17 16 0 -1.988815 -0.234491 -0.834834 18 1 0 1.835847 -2.635200 0.305896 19 1 0 2.962300 0.136043 -1.908318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.469636 1.473476 0.000000 4 C 2.875162 2.526279 1.487014 0.000000 5 C 2.437474 2.831773 2.526283 1.473582 0.000000 6 C 1.458066 2.438159 2.875634 2.469931 1.346788 7 H 4.045094 2.702884 2.137893 3.486670 4.663911 8 H 1.088775 2.134135 3.471005 3.962437 3.392732 9 H 2.130776 1.090378 2.186877 3.497935 3.922040 10 C 3.674909 2.441394 1.343475 2.485706 3.780164 11 C 4.218099 3.780143 2.485670 1.343486 2.441621 12 H 3.441709 3.922465 3.498740 2.187937 1.090789 13 H 2.184471 3.393896 3.962906 3.470869 2.133467 14 H 4.919045 4.219805 2.770773 2.141101 3.452275 15 O 4.504115 3.905431 3.715741 4.258422 4.834027 16 O 4.172383 4.285163 4.112315 3.779072 3.637389 17 S 3.800622 3.617164 3.611770 3.814049 3.978013 18 H 4.600636 3.452234 2.141137 2.770623 4.219713 19 H 4.877215 4.663041 3.486029 2.136939 2.701603 6 7 8 9 10 6 C 0.000000 7 H 4.878872 0.000000 8 H 2.183514 4.766079 0.000000 9 H 3.442361 2.436919 2.494678 0.000000 10 C 4.218523 1.080273 4.573074 2.636042 0.000000 11 C 3.675175 4.021524 5.304590 4.657282 2.941303 12 H 2.130116 5.614019 4.305197 5.012673 4.658252 13 H 1.088693 5.937665 2.458406 4.306733 5.305027 14 H 4.600872 3.721876 6.002476 4.922935 2.699149 15 O 4.943635 3.940171 5.073379 4.051231 3.788786 16 O 3.839294 5.460850 4.783366 4.966086 4.854605 17 S 3.978786 4.531943 4.343200 4.042856 4.157940 18 H 4.919374 1.800416 5.560731 3.716601 1.080580 19 H 4.043763 5.101585 5.935773 5.612444 4.021405 11 12 13 14 15 11 C 0.000000 12 H 2.637447 0.000000 13 H 4.572692 2.492611 0.000000 14 H 1.080293 3.717715 5.560344 0.000000 15 O 4.797890 5.538719 5.714685 4.880309 0.000000 16 O 4.297665 3.933982 4.278055 4.863556 2.628244 17 S 4.512217 4.593321 4.595989 4.899006 1.406332 18 H 2.698778 4.923854 6.002630 2.079802 4.189078 19 H 1.080178 2.436570 4.763786 1.800829 5.521905 16 17 18 19 16 O 0.000000 17 S 1.406115 0.000000 18 H 5.207435 4.657544 0.000000 19 H 4.573205 5.079685 3.721751 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): 1.1849442 0.7256833 0.6743110 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 327.8582648056 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000457 0.000073 0.000488 Rot= 1.000000 -0.000005 -0.000076 -0.000014 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) = -0.130932777618E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-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 0.000171319 0.000031888 0.000121465 2 6 0.000189625 0.000011450 0.000137056 3 6 0.000075102 0.000007832 0.000087000 4 6 0.000028024 0.000012639 0.000046263 5 6 -0.000032105 0.000005897 0.000025967 6 6 0.000040278 -0.000016032 0.000068409 7 1 0.000008809 0.000001408 0.000001321 8 1 0.000027855 -0.000000082 0.000003956 9 1 0.000032422 0.000009925 0.000001993 10 6 0.000036876 0.000011391 0.000032395 11 6 0.000041011 0.000013367 0.000047284 12 1 -0.000017850 -0.000010589 0.000011123 13 1 -0.000000452 -0.000004804 0.000006313 14 1 0.000006617 0.000007316 0.000006385 15 8 -0.000148810 0.000007892 -0.000080415 16 8 -0.000258516 -0.000098486 -0.000219039 17 16 -0.000186123 0.000000176 -0.000310889 18 1 -0.000013270 0.000010092 0.000009135 19 1 -0.000000812 -0.000001280 0.000004279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310889 RMS 0.000085729 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037572416 at pt 382 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64431 # 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 0.159121 1.342554 1.898327 2 6 0 0.340268 0.008760 1.947431 3 6 0 1.132489 -0.713195 0.936347 4 6 0 1.751051 0.096969 -0.146349 5 6 0 1.494949 1.548031 -0.130160 6 6 0 0.749245 2.134571 0.825731 7 1 0 0.817872 -2.647081 1.791726 8 1 0 -0.422348 1.874105 2.649839 9 1 0 -0.090901 -0.596580 2.745286 10 6 0 1.268508 -2.047488 1.014295 11 6 0 2.513105 -0.441795 -1.112761 12 1 0 1.939510 2.126849 -0.940819 13 1 0 0.562215 3.207058 0.833856 14 1 0 2.738822 -1.496024 -1.181230 15 8 0 -2.126319 -1.621395 -0.646413 16 8 0 -1.596820 0.646682 -1.863962 17 16 0 -1.994673 -0.235207 -0.843582 18 1 0 1.831632 -2.635632 0.303918 19 1 0 2.962564 0.137155 -1.906230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.469606 1.473473 0.000000 4 C 2.875138 2.526263 1.487016 0.000000 5 C 2.437502 2.831789 2.526254 1.473578 0.000000 6 C 1.458080 2.438144 2.875566 2.469893 1.346785 7 H 4.045060 2.702933 2.137890 3.486656 4.663802 8 H 1.088772 2.134121 3.470979 3.962391 3.392749 9 H 2.130750 1.090375 2.186902 3.497907 3.922049 10 C 3.674866 2.441420 1.343471 2.485687 3.780054 11 C 4.218031 3.780079 2.485680 1.343483 2.441629 12 H 3.441751 3.922482 3.498698 2.187947 1.090794 13 H 2.184480 3.393879 3.962840 3.470848 2.133469 14 H 4.918949 4.219711 2.770787 2.141098 3.452281 15 O 4.525918 3.933127 3.734941 4.270461 4.839976 16 O 4.209796 4.322728 4.140063 3.802712 3.657532 17 S 3.827039 3.647085 3.629843 3.824516 3.983262 18 H 4.600587 3.452262 2.141152 2.770621 4.219575 19 H 4.877185 4.663006 3.486046 2.136951 2.701646 6 7 8 9 10 6 C 0.000000 7 H 4.878735 0.000000 8 H 2.183540 4.766092 0.000000 9 H 3.442343 2.437150 2.494645 0.000000 10 C 4.218389 1.080270 4.573061 2.636182 0.000000 11 C 3.675134 4.021585 5.304473 4.657181 2.941367 12 H 2.130138 5.613847 4.305239 5.012685 4.658090 13 H 1.088703 5.937493 2.458439 4.306715 5.304871 14 H 4.600818 3.722022 6.002321 4.922790 2.699308 15 O 4.954125 3.957879 5.097775 4.086171 3.803204 16 O 3.866818 5.481210 4.822899 5.005863 4.873707 17 S 3.991433 4.546690 4.373259 4.078592 4.169463 18 H 4.919215 1.800392 5.560710 3.716738 1.080582 19 H 4.043768 5.101622 5.935688 5.612363 4.021437 11 12 13 14 15 11 C 0.000000 12 H 2.637519 0.000000 13 H 4.572681 2.492642 0.000000 14 H 1.080295 3.717783 5.560321 0.000000 15 O 4.809698 5.537777 5.721308 4.896054 0.000000 16 O 4.317472 3.943186 4.300602 4.884168 2.628112 17 S 4.520531 4.589832 4.604418 4.910156 1.406316 18 H 2.698945 4.923640 6.002439 2.080231 4.194900 19 H 1.080180 2.436707 4.763828 1.800822 5.529590 16 17 18 19 16 O 0.000000 17 S 1.406126 0.000000 18 H 5.218005 4.660408 0.000000 19 H 4.587961 5.083510 3.721842 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): 1.1838173 0.7195620 0.6696229 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 327.4922854277 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\IRC.chk" B after Tr= 0.000443 0.000071 0.000487 Rot= 1.000000 -0.000005 -0.000077 -0.000015 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) = -0.131407216253E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-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 0.000161722 0.000031561 0.000110421 2 6 0.000179628 0.000009628 0.000127289 3 6 0.000067552 0.000006393 0.000082586 4 6 0.000023214 0.000012195 0.000042513 5 6 -0.000036707 0.000004873 0.000023535 6 6 0.000032976 -0.000018877 0.000063668 7 1 0.000008306 0.000001409 0.000000667 8 1 0.000027343 -0.000000329 0.000001937 9 1 0.000032037 0.000010559 -0.000000538 10 6 0.000031025 0.000011573 0.000028630 11 6 0.000037319 0.000012309 0.000044498 12 1 -0.000018608 -0.000011673 0.000012479 13 1 -0.000001118 -0.000005492 0.000006174 14 1 0.000006070 0.000007986 0.000006138 15 8 -0.000142144 0.000009823 -0.000076980 16 8 -0.000242607 -0.000096547 -0.000197184 17 16 -0.000150863 0.000005247 -0.000290109 18 1 -0.000014114 0.000010906 0.000010007 19 1 -0.000001031 -0.000001544 0.000004269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290109 RMS 0.000079270 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044138940 at pt 382 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94941 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94941 2 -0.02263 -14.64431 3 -0.02258 -14.33921 4 -0.02252 -14.03412 5 -0.02246 -13.72902 6 -0.02240 -13.42392 7 -0.02233 -13.11882 8 -0.02226 -12.81372 9 -0.02218 -12.50862 10 -0.02209 -12.20352 11 -0.02200 -11.89842 12 -0.02191 -11.59332 13 -0.02180 -11.28822 14 -0.02169 -10.98312 15 -0.02157 -10.67803 16 -0.02144 -10.37293 17 -0.02131 -10.06783 18 -0.02116 -9.76273 19 -0.02100 -9.45763 20 -0.02083 -9.15253 21 -0.02064 -8.84742 22 -0.02044 -8.54231 23 -0.02022 -8.23721 24 -0.01998 -7.93210 25 -0.01972 -7.62699 26 -0.01944 -7.32188 27 -0.01913 -7.01678 28 -0.01880 -6.71169 29 -0.01843 -6.40660 30 -0.01803 -6.10152 31 -0.01759 -5.79644 32 -0.01712 -5.49136 33 -0.01659 -5.18628 34 -0.01602 -4.88120 35 -0.01540 -4.57611 36 -0.01471 -4.27102 37 -0.01396 -3.96591 38 -0.01314 -3.66081 39 -0.01224 -3.35569 40 -0.01126 -3.05058 41 -0.01020 -2.74547 42 -0.00906 -2.44036 43 -0.00783 -2.13526 44 -0.00654 -1.83018 45 -0.00518 -1.52510 46 -0.00380 -1.22005 47 -0.00246 -0.91501 48 -0.00126 -0.60999 49 -0.00036 -0.30500 50 0.00000 0.00000 51 -0.00046 0.30507 52 -0.00199 0.61011 53 -0.00469 0.91519 54 -0.00846 1.22027 55 -0.01299 1.52534 56 -0.01785 1.83038 57 -0.02261 2.13531 58 -0.02691 2.44001 59 -0.03054 2.74432 60 -0.03346 3.04841 61 -0.03574 3.35256 62 -0.03745 3.65639 63 -0.03870 3.95974 64 -0.03964 4.26329 65 -0.04035 4.56735 66 -0.04090 4.87172 67 -0.04131 5.17633 68 -0.04161 5.48111 69 -0.04179 5.78578 70 -0.04188 6.08687 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159121 1.342554 1.898327 2 6 0 0.340268 0.008760 1.947431 3 6 0 1.132489 -0.713195 0.936347 4 6 0 1.751051 0.096969 -0.146349 5 6 0 1.494949 1.548031 -0.130160 6 6 0 0.749245 2.134571 0.825731 7 1 0 0.817872 -2.647081 1.791726 8 1 0 -0.422348 1.874105 2.649839 9 1 0 -0.090901 -0.596580 2.745286 10 6 0 1.268508 -2.047488 1.014295 11 6 0 2.513105 -0.441795 -1.112761 12 1 0 1.939510 2.126849 -0.940819 13 1 0 0.562215 3.207058 0.833856 14 1 0 2.738822 -1.496024 -1.181230 15 8 0 -2.126319 -1.621395 -0.646413 16 8 0 -1.596820 0.646682 -1.863962 17 16 0 -1.994673 -0.235207 -0.843582 18 1 0 1.831632 -2.635632 0.303918 19 1 0 2.962564 0.137155 -1.906230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.469606 1.473473 0.000000 4 C 2.875138 2.526263 1.487016 0.000000 5 C 2.437502 2.831789 2.526254 1.473578 0.000000 6 C 1.458080 2.438144 2.875566 2.469893 1.346785 7 H 4.045060 2.702933 2.137890 3.486656 4.663802 8 H 1.088772 2.134121 3.470979 3.962391 3.392749 9 H 2.130750 1.090375 2.186902 3.497907 3.922049 10 C 3.674866 2.441420 1.343471 2.485687 3.780054 11 C 4.218031 3.780079 2.485680 1.343483 2.441629 12 H 3.441751 3.922482 3.498698 2.187947 1.090794 13 H 2.184480 3.393879 3.962840 3.470848 2.133469 14 H 4.918949 4.219711 2.770787 2.141098 3.452281 15 O 4.525918 3.933127 3.734941 4.270461 4.839976 16 O 4.209796 4.322728 4.140063 3.802712 3.657532 17 S 3.827039 3.647085 3.629843 3.824516 3.983262 18 H 4.600587 3.452262 2.141152 2.770621 4.219575 19 H 4.877185 4.663006 3.486046 2.136951 2.701646 6 7 8 9 10 6 C 0.000000 7 H 4.878735 0.000000 8 H 2.183540 4.766092 0.000000 9 H 3.442343 2.437150 2.494645 0.000000 10 C 4.218389 1.080270 4.573061 2.636182 0.000000 11 C 3.675134 4.021585 5.304473 4.657181 2.941367 12 H 2.130138 5.613847 4.305239 5.012685 4.658090 13 H 1.088703 5.937493 2.458439 4.306715 5.304871 14 H 4.600818 3.722022 6.002321 4.922790 2.699308 15 O 4.954125 3.957879 5.097775 4.086171 3.803204 16 O 3.866818 5.481210 4.822899 5.005863 4.873707 17 S 3.991433 4.546690 4.373259 4.078592 4.169463 18 H 4.919215 1.800392 5.560710 3.716738 1.080582 19 H 4.043768 5.101622 5.935688 5.612363 4.021437 11 12 13 14 15 11 C 0.000000 12 H 2.637519 0.000000 13 H 4.572681 2.492642 0.000000 14 H 1.080295 3.717783 5.560321 0.000000 15 O 4.809698 5.537777 5.721308 4.896054 0.000000 16 O 4.317472 3.943186 4.300602 4.884168 2.628112 17 S 4.520531 4.589832 4.604418 4.910156 1.406316 18 H 2.698945 4.923640 6.002439 2.080231 4.194900 19 H 1.080180 2.436707 4.763828 1.800822 5.529590 16 17 18 19 16 O 0.000000 17 S 1.406126 0.000000 18 H 5.218005 4.660408 0.000000 19 H 4.587961 5.083510 3.721842 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): 1.1838173 0.7195620 0.6696229 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142628 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.953013 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152239 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152302 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 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 H 0.841908 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853949 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847356 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.343639 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.352665 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846279 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 O 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850905 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841589 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572102 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.569307 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.859347 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841097 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.841812 Mulliken charges: 1 1 C -0.142628 2 C -0.177493 3 C 0.039631 4 C 0.046987 5 C -0.152239 6 C -0.152302 7 H 0.158092 8 H 0.146051 9 H 0.152644 10 C -0.343639 11 C -0.352665 12 H 0.153721 13 H 0.149095 14 H 0.158411 15 O -0.572102 16 O -0.569307 17 S 1.140653 18 H 0.158903 19 H 0.158188 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003423 2 C -0.024849 3 C 0.039631 4 C 0.046987 5 C 0.001481 6 C -0.003207 10 C -0.026644 11 C -0.036066 15 O -0.572102 16 O -0.569307 17 S 1.140653 APT charges: 1 1 C -0.142628 2 C -0.177493 3 C 0.039631 4 C 0.046987 5 C -0.152239 6 C -0.152302 7 H 0.158092 8 H 0.146051 9 H 0.152644 10 C -0.343639 11 C -0.352665 12 H 0.153721 13 H 0.149095 14 H 0.158411 15 O -0.572102 16 O -0.569307 17 S 1.140653 18 H 0.158903 19 H 0.158188 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003423 2 C -0.024849 3 C 0.039631 4 C 0.046987 5 C 0.001481 6 C -0.003207 10 C -0.026644 11 C -0.036066 15 O -0.572102 16 O -0.569307 17 S 1.140653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3210 Y= 0.2600 Z= 1.5562 Tot= 1.6101 N-N= 3.274922854277D+02 E-N=-5.836308046222D+02 KE=-3.417619706553D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.958 -4.680 123.804 -33.563 -14.524 67.088 This type of calculation cannot be archived. VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 4 minutes 32.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:23:30 2017.