Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13920. 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 17-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.21702 1.28274 1.58569 C -0.27014 -0.09748 1.4567 C 0.77607 -0.80051 0.68219 C 1.41967 0.00394 -0.39007 C 0.90377 1.39166 -0.536 C 0.39455 2.05576 0.57744 H -0.74717 1.78365 2.39628 H -0.82088 -0.69924 2.18032 C 1.11676 -2.06823 0.9581 C 2.40515 -0.44619 -1.17859 H 1.19582 1.94116 -1.43299 H 0.33082 3.13807 0.60066 S -1.61986 -0.12291 -0.4375 O -0.79473 0.81528 -1.21487 O -1.88356 -1.51105 -0.63218 H 2.82482 -1.43984 -1.09906 H 2.86094 0.14481 -1.96008 H 1.87977 -2.6133 0.42307 H 0.64703 -2.65265 1.73546 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 -0.217020 1.282742 1.585688 2 6 0 -0.270136 -0.097479 1.456699 3 6 0 0.776074 -0.800512 0.682193 4 6 0 1.419669 0.003936 -0.390066 5 6 0 0.903774 1.391659 -0.536003 6 6 0 0.394548 2.055755 0.577437 7 1 0 -0.747165 1.783653 2.396277 8 1 0 -0.820877 -0.699240 2.180323 9 6 0 1.116759 -2.068227 0.958099 10 6 0 2.405150 -0.446191 -1.178591 11 1 0 1.195815 1.941163 -1.432989 12 1 0 0.330822 3.138072 0.600661 13 16 0 -1.619860 -0.122914 -0.437499 14 8 0 -0.794727 0.815284 -1.214874 15 8 0 -1.883559 -1.511051 -0.632179 16 1 0 2.824815 -1.439836 -1.099056 17 1 0 2.860939 0.144806 -1.960080 18 1 0 1.879766 -2.613300 0.423070 19 1 0 0.647027 -2.652645 1.735455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387252 0.000000 3 C 2.478404 1.479416 0.000000 4 C 2.866653 2.505248 1.486974 0.000000 5 C 2.402002 2.750720 2.511160 1.487690 0.000000 6 C 1.410012 2.418951 2.883539 2.489357 1.392869 7 H 1.090422 2.156159 3.454888 3.953008 3.387850 8 H 2.155571 1.090442 2.192009 3.481580 3.837279 9 C 3.660851 2.460879 1.341377 2.490615 3.774720 10 C 4.184044 3.771407 2.498389 1.339985 2.458606 11 H 3.397357 3.828233 3.488117 2.211481 1.091708 12 H 2.170866 3.400403 3.964510 3.462649 2.161073 13 S 2.834981 2.326024 2.730082 3.042545 2.944888 14 O 2.897483 2.871521 2.945688 2.498428 1.917806 15 O 3.937203 2.994116 3.050588 3.642131 4.025444 16 H 4.886005 4.232319 2.789072 2.135785 3.467678 17 H 4.831273 4.640766 3.495983 2.135895 2.722707 18 H 4.574640 3.466962 2.138102 2.778993 4.232266 19 H 4.031908 2.729060 2.134575 3.488873 4.645625 6 7 8 9 10 6 C 0.000000 7 H 2.164654 0.000000 8 H 3.411231 2.493357 0.000000 9 C 4.204012 4.514371 2.668781 0.000000 10 C 3.658673 5.262031 4.664074 2.975970 0.000000 11 H 2.167250 4.296889 4.908645 4.668914 2.688246 12 H 1.084440 2.494142 4.306589 5.277405 4.507274 13 S 3.136006 3.525178 2.797055 3.636072 4.105415 14 O 2.483047 3.739039 3.717772 4.085367 3.439745 15 O 4.401710 4.617143 3.114241 3.441124 4.452586 16 H 4.575586 5.947039 4.959222 2.746674 1.081561 17 H 4.021667 5.889149 5.604562 4.056531 1.080623 18 H 4.902018 5.488853 3.747671 1.079602 2.745489 19 H 4.855284 4.696935 2.483635 1.080035 4.055996 11 12 13 14 15 11 H 0.000000 12 H 2.513272 0.000000 13 S 3.630350 3.939158 0.000000 14 O 2.297267 3.155689 1.471520 0.000000 15 O 4.694851 5.295066 1.426311 2.633804 0.000000 16 H 3.767799 5.483273 4.682636 4.266153 4.732001 17 H 2.505466 4.681723 4.739988 3.790616 5.197638 18 H 4.965468 5.958947 4.380637 4.646608 4.060926 19 H 5.607431 5.909327 4.032375 4.775943 3.648670 16 17 18 19 16 H 0.000000 17 H 1.803817 0.000000 18 H 2.141729 3.774818 0.000000 19 H 3.774668 5.136547 1.800985 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): 1.2954491 1.1016416 0.9364838 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 349.5551629554 Hartrees. Integral buffers will 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) = 0.953540452417E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-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=5.60D-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 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -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 0.13393 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 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005659 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345814 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930422 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021860 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877246 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339795 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.863393 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832235 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.358026 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319868 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856821 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833275 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.830047 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.610821 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.612412 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838874 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843402 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841048 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838984 Mulliken charges: 1 1 C -0.005659 2 C -0.345814 3 C 0.069578 4 C -0.021860 5 C 0.122754 6 C -0.339795 7 H 0.136607 8 H 0.167765 9 C -0.358026 10 C -0.319868 11 H 0.143179 12 H 0.166725 13 S 1.169953 14 O -0.610821 15 O -0.612412 16 H 0.161126 17 H 0.156598 18 H 0.158952 19 H 0.161016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130948 2 C -0.178049 3 C 0.069578 4 C -0.021860 5 C 0.265933 6 C -0.173070 9 C -0.038058 10 C -0.002144 13 S 1.169953 14 O -0.610821 15 O -0.612412 APT charges: 1 1 C -0.005659 2 C -0.345814 3 C 0.069578 4 C -0.021860 5 C 0.122754 6 C -0.339795 7 H 0.136607 8 H 0.167765 9 C -0.358026 10 C -0.319868 11 H 0.143179 12 H 0.166725 13 S 1.169953 14 O -0.610821 15 O -0.612412 16 H 0.161126 17 H 0.156598 18 H 0.158952 19 H 0.161016 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130948 2 C -0.178049 3 C 0.069578 4 C -0.021860 5 C 0.265933 6 C -0.173070 9 C -0.038058 10 C -0.002144 13 S 1.169953 14 O -0.610821 15 O -0.612412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= 1.0778 Z= 1.4842 Tot= 1.9349 N-N= 3.495551629554D+02 E-N=-6.274440370731D+02 KE=-3.453930717045D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.749 17.916 123.296 -17.776 -5.510 75.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001563 0.000006572 -0.000004576 2 6 0.000000297 -0.000008007 -0.000004639 3 6 -0.000000147 0.000001282 0.000003039 4 6 0.000004131 -0.000003058 -0.000004572 5 6 -0.000004824 -0.000006996 -0.000006631 6 6 -0.000007522 0.000003829 0.000009134 7 1 0.000000356 -0.000000027 0.000000194 8 1 0.000001104 0.000000370 0.000000757 9 6 -0.000000883 0.000000158 -0.000001816 10 6 0.000000129 0.000000426 0.000002126 11 1 0.000007276 0.000003042 0.000000052 12 1 0.000000489 -0.000000027 0.000000446 13 16 -0.000015329 -0.000005144 0.000005751 14 8 0.000008548 0.000006938 -0.000003262 15 8 0.000005186 0.000000550 0.000003798 16 1 -0.000000098 -0.000000043 -0.000000020 17 1 -0.000000027 0.000000051 0.000000064 18 1 -0.000000222 0.000000036 0.000000025 19 1 -0.000000027 0.000000050 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015329 RMS 0.000004236 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 -0.168028 1.283972 1.599773 2 6 0 -0.235067 -0.102592 1.458110 3 6 0 0.823442 -0.803849 0.698640 4 6 0 1.466485 -0.000390 -0.374563 5 6 0 0.927798 1.379366 -0.532302 6 6 0 0.438667 2.052307 0.597599 7 1 0 -0.687709 1.777981 2.421455 8 1 0 -0.778643 -0.700770 2.190043 9 6 0 1.165293 -2.070792 0.975690 10 6 0 2.453986 -0.447526 -1.161506 11 1 0 1.227550 1.934576 -1.423969 12 1 0 0.393550 3.135267 0.621175 13 16 0 -1.568284 -0.124360 -0.414172 14 8 0 -0.727602 0.819829 -1.190909 15 8 0 -1.833320 -1.512981 -0.615889 16 1 0 2.878698 -1.438992 -1.077663 17 1 0 2.907121 0.142681 -1.945154 18 1 0 1.930341 -2.615041 0.443077 19 1 0 0.694186 -2.655411 1.751964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395393 0.000000 3 C 2.480735 1.479526 0.000000 4 C 2.866919 2.502883 1.486881 0.000000 5 C 2.399100 2.740474 2.508492 1.489561 0.000000 6 C 1.400989 2.416192 2.883727 2.493005 1.403131 7 H 1.090539 2.160896 3.452175 3.952326 3.390198 8 H 2.158813 1.090421 2.191252 3.479705 3.827542 9 C 3.663559 2.463240 1.341180 2.490073 3.772801 10 C 4.183026 3.769931 2.499156 1.339540 2.462251 11 H 3.393219 3.820430 3.488229 2.214145 1.092327 12 H 2.168022 3.402845 3.963261 3.460496 2.167745 13 S 2.828443 2.298561 2.724042 3.037559 2.916431 14 O 2.883827 2.847939 2.934699 2.480564 1.867403 15 O 3.937676 2.974068 3.047825 3.637978 3.999553 16 H 4.885256 4.232215 2.789755 2.135009 3.470816 17 H 4.829658 4.638504 3.496753 2.136037 2.728234 18 H 4.576396 3.468672 2.137980 2.778506 4.232227 19 H 4.035506 2.732535 2.134123 3.488223 4.642399 6 7 8 9 10 6 C 0.000000 7 H 2.161118 0.000000 8 H 3.405460 2.491190 0.000000 9 C 4.203674 4.509646 2.670300 0.000000 10 C 3.661301 5.259348 4.663358 2.977134 0.000000 11 H 2.173231 4.298840 4.902137 4.669604 2.692107 12 H 1.084156 2.500471 4.307037 5.274876 4.501084 13 S 3.128804 3.526343 2.781676 3.632184 4.103852 14 O 2.465349 3.737489 3.707515 4.078344 3.424844 15 O 4.398381 4.622587 3.105686 3.440342 4.451278 16 H 4.577053 5.942390 4.959740 2.747941 1.081857 17 H 4.025609 5.887638 5.603225 4.057679 1.080639 18 H 4.902357 5.483321 3.748989 1.079436 2.747182 19 H 4.853911 4.691781 2.486315 1.079964 4.057087 11 12 13 14 15 11 H 0.000000 12 H 2.513927 0.000000 13 S 3.616019 3.942829 0.000000 14 O 2.262652 3.146726 1.483766 0.000000 15 O 4.680551 5.300517 1.428006 2.644856 0.000000 16 H 3.771893 5.475934 4.684456 4.256817 4.735168 17 H 2.510673 4.675431 4.737560 3.773410 5.194222 18 H 4.967775 5.954787 4.379355 4.640356 4.062154 19 H 5.607050 5.907708 4.027051 4.770669 3.646939 16 17 18 19 16 H 0.000000 17 H 1.804173 0.000000 18 H 2.143623 3.776609 0.000000 19 H 3.776050 5.137615 1.800804 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): 1.2978123 1.1073608 0.9395048 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 349.8881147867 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.chk" B after Tr= 0.090634 -0.004547 0.031533 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) = 0.907831733389E-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=6.88D-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 0.000259034 0.001367333 -0.000542615 2 6 -0.002867934 -0.001048011 -0.003510143 3 6 -0.000020670 -0.000189523 0.000057059 4 6 -0.000015154 -0.000352352 -0.000216977 5 6 -0.005362443 -0.002580836 -0.003269571 6 6 -0.001052727 -0.000012025 0.001275668 7 1 0.000279677 -0.000108232 0.000123486 8 1 -0.000058250 0.000025981 -0.000091805 9 6 0.000115595 -0.000010051 0.000179855 10 6 0.000150970 0.000216323 0.000119176 11 1 -0.000163351 -0.000029101 -0.000100049 12 1 0.000317749 -0.000081153 0.000072362 13 16 0.001612817 0.000037311 0.004313348 14 8 0.006073395 0.002669230 0.001570284 15 8 0.000646678 0.000027620 -0.000075820 16 1 0.000085968 0.000064754 0.000067466 17 1 -0.000028311 0.000001961 -0.000019729 18 1 0.000038227 0.000007116 0.000047908 19 1 -0.000011271 -0.000006345 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.006073395 RMS 0.001575341 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 = 0.000006235 at pt 44 Maximum DWI gradient std dev = 0.035585982 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 0.30509 # 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 -0.166959 1.288559 1.597398 2 6 0 -0.247528 -0.105822 1.442829 3 6 0 0.823586 -0.804555 0.698906 4 6 0 1.466271 -0.002054 -0.375190 5 6 0 0.904020 1.368886 -0.545533 6 6 0 0.434569 2.051638 0.602048 7 1 0 -0.675184 1.774249 2.430937 8 1 0 -0.782016 -0.699667 2.184962 9 6 0 1.165885 -2.071024 0.976396 10 6 0 2.454844 -0.446739 -1.161192 11 1 0 1.216320 1.931757 -1.429175 12 1 0 0.409887 3.134844 0.625280 13 16 0 -1.565447 -0.123916 -0.407331 14 8 0 -0.708085 0.828055 -1.185445 15 8 0 -1.831271 -1.513164 -0.616164 16 1 0 2.883442 -1.436533 -1.074053 17 1 0 2.905756 0.142725 -1.946699 18 1 0 1.932232 -2.614803 0.445495 19 1 0 0.693518 -2.655821 1.751687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405234 0.000000 3 C 2.483867 1.479504 0.000000 4 C 2.867791 2.500613 1.486854 0.000000 5 C 2.396998 2.730276 2.505782 1.491515 0.000000 6 C 1.390987 2.413877 2.884190 2.497410 1.415443 7 H 1.090401 2.166544 3.449126 3.951636 3.393756 8 H 2.162538 1.090455 2.190279 3.477907 3.818014 9 C 3.667276 2.465221 1.340937 2.489509 3.770652 10 C 4.182694 3.768284 2.499800 1.338963 2.465884 11 H 3.389293 3.813527 3.488606 2.216525 1.093242 12 H 2.164839 3.406243 3.961746 3.457892 2.175679 13 S 2.823083 2.271636 2.719284 3.034337 2.888914 14 O 2.872124 2.827023 2.926125 2.464431 1.816829 15 O 3.939473 2.954371 3.046276 3.635286 3.974042 16 H 4.885461 4.231839 2.790303 2.134131 3.473877 17 H 4.828575 4.636149 3.497428 2.136052 2.733804 18 H 4.579270 3.470016 2.137828 2.777966 4.231918 19 H 4.040094 2.735591 2.133647 3.487582 4.638943 6 7 8 9 10 6 C 0.000000 7 H 2.157158 0.000000 8 H 3.399320 2.488409 0.000000 9 C 4.203725 4.504592 2.671249 0.000000 10 C 3.665026 5.256734 4.662401 2.978087 0.000000 11 H 2.179765 4.301519 4.896910 4.670286 2.694995 12 H 1.083736 2.507786 4.307750 5.272179 4.494560 13 S 3.122811 3.528649 2.768616 3.628513 4.103080 14 O 2.449070 3.738259 3.701221 4.073080 3.410251 15 O 4.396122 4.629087 3.099842 3.439535 4.450292 16 H 4.579698 5.937836 4.959812 2.748986 1.082119 17 H 4.030735 5.886315 5.601778 4.058611 1.080653 18 H 4.903384 5.477625 3.749751 1.079277 2.748648 19 H 4.852720 4.686176 2.488266 1.079905 4.057977 11 12 13 14 15 11 H 0.000000 12 H 2.513671 0.000000 13 S 3.606687 3.948132 0.000000 14 O 2.231793 3.138449 1.498926 0.000000 15 O 4.670790 5.307348 1.429784 2.658370 0.000000 16 H 3.775021 5.468427 4.686160 4.247333 4.737515 17 H 2.514490 4.668749 4.736287 3.756200 5.191504 18 H 4.969720 5.950486 4.377852 4.635138 4.062595 19 H 5.606878 5.906017 4.021794 4.767455 3.645126 16 17 18 19 16 H 0.000000 17 H 1.804457 0.000000 18 H 2.145262 3.778134 0.000000 19 H 3.777200 5.138474 1.800620 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): 1.2995437 1.1124378 0.9420284 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 350.1658581910 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.chk" B after Tr= 0.000201 -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) = 0.754703464878E-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=5.64D-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 0.000407286 0.002485386 -0.000961916 2 6 -0.006400619 -0.001871829 -0.007842219 3 6 0.000119802 -0.000389636 0.000136098 4 6 -0.000028486 -0.000799658 -0.000347620 5 6 -0.012121243 -0.005480862 -0.006912933 6 6 -0.002052736 -0.000092062 0.002279997 7 1 0.000599245 -0.000213484 0.000353243 8 1 -0.000146855 0.000057471 -0.000227213 9 6 0.000276218 -0.000078029 0.000377750 10 6 0.000400100 0.000409417 0.000201766 11 1 -0.000438447 -0.000118336 -0.000187340 12 1 0.000725878 -0.000101836 0.000169571 13 16 0.003601820 0.000315854 0.009628854 14 8 0.013466357 0.005890552 0.003344080 15 8 0.001402742 -0.000119475 -0.000191043 16 1 0.000197343 0.000120176 0.000147437 17 1 -0.000064789 -0.000000613 -0.000057817 18 1 0.000087822 0.000009507 0.000098241 19 1 -0.000031437 -0.000022544 -0.000008936 ------------------------------------------------------------------- Cartesian Forces: Max 0.013466357 RMS 0.003467895 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 = 0.000004257 at pt 70 Maximum DWI gradient std dev = 0.011250644 at pt 67 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 0.61014 # 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 -0.166070 1.293234 1.595379 2 6 0 -0.259938 -0.109227 1.427557 3 6 0 0.823935 -0.805235 0.699216 4 6 0 1.466268 -0.003608 -0.375711 5 6 0 0.880408 1.358325 -0.558774 6 6 0 0.430586 2.051207 0.606495 7 1 0 -0.662105 1.770153 2.440831 8 1 0 -0.785308 -0.698605 2.179931 9 6 0 1.166449 -2.071246 0.977104 10 6 0 2.455676 -0.445997 -1.160860 11 1 0 1.206548 1.929169 -1.433600 12 1 0 0.426906 3.134263 0.629345 13 16 0 -1.562891 -0.123652 -0.400264 14 8 0 -0.688507 0.836710 -1.180850 15 8 0 -1.829262 -1.513511 -0.616460 16 1 0 2.887987 -1.434152 -1.070724 17 1 0 2.904364 0.142743 -1.948191 18 1 0 1.934071 -2.614586 0.447785 19 1 0 0.692793 -2.656305 1.751358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415582 0.000000 3 C 2.487326 1.479760 0.000000 4 C 2.869063 2.498543 1.486831 0.000000 5 C 2.395773 2.720223 2.503342 1.493856 0.000000 6 C 1.381454 2.412145 2.884889 2.501925 1.428382 7 H 1.090088 2.172678 3.445890 3.950836 3.398026 8 H 2.166236 1.090618 2.189418 3.476194 3.808685 9 C 3.671185 2.467186 1.340642 2.489001 3.768647 10 C 4.182742 3.766680 2.500303 1.338318 2.469728 11 H 3.385736 3.806818 3.488877 2.218605 1.094326 12 H 2.161997 3.410150 3.960070 3.454944 2.184318 13 S 2.818025 2.244732 2.714839 3.031636 2.862009 14 O 2.861609 2.807535 2.918580 2.448966 1.766509 15 O 3.941606 2.934757 3.045015 3.632945 3.948808 16 H 4.886104 4.231580 2.790795 2.133257 3.477125 17 H 4.827845 4.633786 3.497944 2.135938 2.739437 18 H 4.582426 3.471377 2.137609 2.777444 4.231713 19 H 4.044853 2.738640 2.133228 3.487046 4.635641 6 7 8 9 10 6 C 0.000000 7 H 2.153545 0.000000 8 H 3.393460 2.485561 0.000000 9 C 4.203982 4.499161 2.672133 0.000000 10 C 3.668863 5.253956 4.661403 2.978998 0.000000 11 H 2.186091 4.304459 4.891860 4.670805 2.697428 12 H 1.083303 2.515596 4.308672 5.269267 4.487650 13 S 3.117295 3.531251 2.755469 3.624854 4.102596 14 O 2.433511 3.740132 3.696135 4.068640 3.395824 15 O 4.394286 4.635918 3.094142 3.438721 4.449343 16 H 4.582533 5.933106 4.959928 2.750124 1.082344 17 H 4.035868 5.884869 5.600262 4.059488 1.080660 18 H 4.904619 5.471590 3.750512 1.079186 2.750016 19 H 4.851818 4.680240 2.490190 1.079868 4.058846 11 12 13 14 15 11 H 0.000000 12 H 2.513132 0.000000 13 S 3.598841 3.953909 0.000000 14 O 2.201950 3.130448 1.515308 0.000000 15 O 4.662179 5.314521 1.431574 2.672713 0.000000 16 H 3.777677 5.460547 4.687990 4.237953 4.739736 17 H 2.517677 4.661618 4.735336 3.738866 5.188824 18 H 4.971379 5.945904 4.376378 4.630530 4.062963 19 H 5.606646 5.904260 4.016456 4.765184 3.643255 16 17 18 19 16 H 0.000000 17 H 1.804665 0.000000 18 H 2.146916 3.779554 0.000000 19 H 3.778450 5.139298 1.800504 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): 1.3010424 1.1172089 0.9443421 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 350.4233990745 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = 0.483865758122E-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=8.78D-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=2.88D-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 0.000442564 0.003513507 -0.001214686 2 6 -0.009979407 -0.002686750 -0.012255818 3 6 0.000357057 -0.000574184 0.000215384 4 6 0.000054137 -0.001202230 -0.000428908 5 6 -0.018850193 -0.008385668 -0.010463538 6 6 -0.002947213 -0.000105169 0.003177773 7 1 0.000947220 -0.000337583 0.000618144 8 1 -0.000238609 0.000079841 -0.000360189 9 6 0.000428275 -0.000142602 0.000595115 10 6 0.000662822 0.000590141 0.000299503 11 1 -0.000614353 -0.000180819 -0.000244624 12 1 0.001178904 -0.000127134 0.000264732 13 16 0.005232523 0.000411068 0.015455242 14 8 0.020860744 0.009393347 0.004428008 15 8 0.002182108 -0.000393493 -0.000340055 16 1 0.000304082 0.000178544 0.000218294 17 1 -0.000102908 -0.000003425 -0.000094317 18 1 0.000137392 0.000014116 0.000150546 19 1 -0.000055146 -0.000041508 -0.000020608 ------------------------------------------------------------------- Cartesian Forces: Max 0.020860744 RMS 0.005374988 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 = 0.000004333 at pt 26 Maximum DWI gradient std dev = 0.006971317 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 0.91524 # 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 -0.165451 1.297634 1.593757 2 6 0 -0.272486 -0.112590 1.412129 3 6 0 0.824433 -0.805923 0.699475 4 6 0 1.466366 -0.005094 -0.376190 5 6 0 0.856866 1.347827 -0.571825 6 6 0 0.426878 2.050923 0.610580 7 1 0 -0.648302 1.765539 2.451197 8 1 0 -0.788998 -0.697637 2.174480 9 6 0 1.166993 -2.071444 0.977871 10 6 0 2.456529 -0.445255 -1.160484 11 1 0 1.197949 1.926656 -1.437308 12 1 0 0.444813 3.133401 0.633365 13 16 0 -1.560496 -0.123463 -0.392859 14 8 0 -0.668964 0.845613 -1.177039 15 8 0 -1.827185 -1.513953 -0.616807 16 1 0 2.892604 -1.431671 -1.067481 17 1 0 2.902848 0.142751 -1.949697 18 1 0 1.936060 -2.614294 0.450162 19 1 0 0.691939 -2.656902 1.750953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425896 0.000000 3 C 2.490896 1.480478 0.000000 4 C 2.870647 2.496646 1.486761 0.000000 5 C 2.395287 2.710041 2.501178 1.496716 0.000000 6 C 1.372929 2.410887 2.885744 2.506283 1.441290 7 H 1.089625 2.179053 3.442368 3.949820 3.402746 8 H 2.169598 1.090983 2.188727 3.474507 3.799339 9 C 3.674971 2.469370 1.340297 2.488556 3.766849 10 C 4.183095 3.765172 2.500653 1.337641 2.473981 11 H 3.382586 3.799999 3.488888 2.220288 1.095647 12 H 2.159818 3.414301 3.958125 3.451510 2.193296 13 S 2.812883 2.217447 2.710504 3.029221 2.835553 14 O 2.852220 2.789111 2.911891 2.434069 1.716583 15 O 3.943726 2.915045 3.043843 3.630706 3.923765 16 H 4.887023 4.231575 2.791240 2.132407 3.480734 17 H 4.827451 4.631395 3.498271 2.135712 2.745320 18 H 4.585558 3.472979 2.137307 2.776940 4.231728 19 H 4.049467 2.741978 2.132905 3.486625 4.632532 6 7 8 9 10 6 C 0.000000 7 H 2.150657 0.000000 8 H 3.388025 2.482660 0.000000 9 C 4.204353 4.493153 2.673036 0.000000 10 C 3.672473 5.250888 4.660379 2.979926 0.000000 11 H 2.191766 4.307560 4.886705 4.671066 2.699373 12 H 1.082866 2.523977 4.309777 5.265990 4.480142 13 S 3.111993 3.533990 2.741553 3.621150 4.102351 14 O 2.418517 3.743099 3.691708 4.064923 3.381615 15 O 4.392678 4.643004 3.087958 3.437862 4.448360 16 H 4.585210 5.928007 4.960172 2.751456 1.082510 17 H 4.040615 5.883195 5.598644 4.060359 1.080652 18 H 4.905876 5.464981 3.751372 1.079179 2.751327 19 H 4.851219 4.673818 2.492243 1.079857 4.059757 11 12 13 14 15 11 H 0.000000 12 H 2.512197 0.000000 13 S 3.592058 3.959995 0.000000 14 O 2.172960 3.122824 1.532604 0.000000 15 O 4.654293 5.321917 1.433436 2.687543 0.000000 16 H 3.779813 5.452012 4.690056 4.228805 4.741971 17 H 2.520226 4.653830 4.734559 3.721405 5.185988 18 H 4.972683 5.940824 4.375024 4.626542 4.063396 19 H 5.606251 5.902346 4.010949 4.763697 3.641237 16 17 18 19 16 H 0.000000 17 H 1.804776 0.000000 18 H 2.148677 3.780913 0.000000 19 H 3.779905 5.140135 1.800475 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): 1.3024401 1.1217581 0.9465152 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 350.6700035610 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = 0.106706277944E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=6.73D-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 0.000296037 0.004066158 -0.001210049 2 6 -0.013070785 -0.003281074 -0.016026208 3 6 0.000572843 -0.000742022 0.000190475 4 6 0.000101041 -0.001497131 -0.000509909 5 6 -0.024143423 -0.010627290 -0.013141736 6 6 -0.003469907 -0.000082140 0.003602173 7 1 0.001271886 -0.000472268 0.000858770 8 1 -0.000358126 0.000087650 -0.000516461 9 6 0.000543831 -0.000172753 0.000850600 10 6 0.000911529 0.000775486 0.000423840 11 1 -0.000707217 -0.000232751 -0.000264672 12 1 0.001598174 -0.000174315 0.000336269 13 16 0.006461196 0.000464054 0.020972531 14 8 0.026656508 0.012289795 0.004637623 15 8 0.002961106 -0.000604476 -0.000534710 16 1 0.000409536 0.000239665 0.000282493 17 1 -0.000144515 -0.000003225 -0.000128060 18 1 0.000194201 0.000029008 0.000212768 19 1 -0.000083917 -0.000062371 -0.000035737 ------------------------------------------------------------------- Cartesian Forces: Max 0.026656508 RMS 0.006929826 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 = 0.000008484 at pt 27 Maximum DWI gradient std dev = 0.005790104 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 1.22033 # 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 -0.165140 1.301527 1.592508 2 6 0 -0.285376 -0.115795 1.396335 3 6 0 0.824995 -0.806645 0.699599 4 6 0 1.466454 -0.006538 -0.376682 5 6 0 0.833484 1.337515 -0.584535 6 6 0 0.423530 2.050690 0.614107 7 1 0 -0.633600 1.760228 2.462077 8 1 0 -0.793558 -0.696834 2.168119 9 6 0 1.167524 -2.071604 0.978761 10 6 0 2.457443 -0.444460 -1.160039 11 1 0 1.190245 1.924085 -1.440425 12 1 0 0.463795 3.132100 0.637323 13 16 0 -1.558153 -0.123279 -0.384961 14 8 0 -0.649617 0.854606 -1.174029 15 8 0 -1.824930 -1.514402 -0.617244 16 1 0 2.897561 -1.428915 -1.064124 17 1 0 2.901120 0.142782 -1.951280 18 1 0 1.938396 -2.613820 0.452875 19 1 0 0.690887 -2.657631 1.750449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435877 0.000000 3 C 2.494403 1.481769 0.000000 4 C 2.872428 2.494881 1.486614 0.000000 5 C 2.395426 2.699593 2.499299 1.500110 0.000000 6 C 1.365666 2.409996 2.886666 2.510286 1.453762 7 H 1.089041 2.185527 3.438410 3.948447 3.407766 8 H 2.172484 1.091562 2.188224 3.472776 3.789848 9 C 3.678409 2.471938 1.339917 2.488188 3.765311 10 C 4.183650 3.763791 2.500863 1.336968 2.478685 11 H 3.379842 3.792858 3.488552 2.221518 1.097219 12 H 2.158456 3.418505 3.955762 3.447402 2.202304 13 S 2.807302 2.189300 2.706041 3.026871 2.809569 14 O 2.843974 2.771484 2.905980 2.419729 1.667420 15 O 3.945550 2.894966 3.042548 3.628324 3.898931 16 H 4.888061 4.231930 2.791678 2.131619 3.484760 17 H 4.827326 4.628946 3.498409 2.135398 2.751453 18 H 4.588417 3.474969 2.136918 2.776476 4.232033 19 H 4.053722 2.745800 2.132702 3.486328 4.629652 6 7 8 9 10 6 C 0.000000 7 H 2.148693 0.000000 8 H 3.383067 2.479749 0.000000 9 C 4.204735 4.486336 2.674025 0.000000 10 C 3.675618 5.247372 4.659328 2.980931 0.000000 11 H 2.196585 4.310775 4.881217 4.671028 2.700816 12 H 1.082409 2.532989 4.311033 5.262162 4.471792 13 S 3.106662 3.536668 2.726131 3.617323 4.102306 14 O 2.404099 3.747222 3.687498 4.061922 3.367727 15 O 4.391090 4.650234 3.080648 3.436930 4.447260 16 H 4.587476 5.922316 4.960615 2.753080 1.082615 17 H 4.044722 5.881164 5.596879 4.061280 1.080632 18 H 4.906981 5.457505 3.752395 1.079258 2.752640 19 H 4.850880 4.666707 2.494544 1.079868 4.060762 11 12 13 14 15 11 H 0.000000 12 H 2.510790 0.000000 13 S 3.586000 3.966211 0.000000 14 O 2.144724 3.115712 1.550589 0.000000 15 O 4.646730 5.329369 1.435391 2.702512 0.000000 16 H 3.781420 5.442517 4.692476 4.220073 4.744358 17 H 2.522123 4.645152 4.733842 3.703855 5.182804 18 H 4.973620 5.934987 4.373857 4.623268 4.064050 19 H 5.605636 5.900136 4.005134 4.762912 3.638994 16 17 18 19 16 H 0.000000 17 H 1.804797 0.000000 18 H 2.150647 3.782282 0.000000 19 H 3.781663 5.141035 1.800527 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): 1.3038576 1.1261521 0.9486048 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 350.9128075472 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.345850719066E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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=4.85D-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=5.07D-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 0.000003628 0.003951178 -0.001029754 2 6 -0.015327601 -0.003497344 -0.018727071 3 6 0.000661682 -0.000880821 0.000024361 4 6 0.000039870 -0.001659139 -0.000607940 5 6 -0.026967171 -0.011736578 -0.014401999 6 6 -0.003515930 -0.000122560 0.003437197 7 1 0.001530691 -0.000606968 0.001032190 8 1 -0.000509417 0.000076494 -0.000694501 9 6 0.000613728 -0.000148930 0.001142906 10 6 0.001132712 0.000973079 0.000568687 11 1 -0.000720342 -0.000270048 -0.000253773 12 1 0.001923294 -0.000244190 0.000376158 13 16 0.007299731 0.000614213 0.025563010 14 8 0.029647891 0.013903780 0.003925480 15 8 0.003720648 -0.000631563 -0.000775889 16 1 0.000510520 0.000302777 0.000341440 17 1 -0.000186802 0.000001340 -0.000157148 18 1 0.000260052 0.000057320 0.000289658 19 1 -0.000117182 -0.000082041 -0.000053011 ------------------------------------------------------------------- Cartesian Forces: Max 0.029647891 RMS 0.007879807 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 = 0.000010610 at pt 28 Maximum DWI gradient std dev = 0.004919290 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.52542 # 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 -0.165141 1.304765 1.591540 2 6 0 -0.298868 -0.118795 1.379872 3 6 0 0.825519 -0.807425 0.699515 4 6 0 1.466441 -0.007960 -0.377234 5 6 0 0.810549 1.327526 -0.596765 6 6 0 0.420586 2.050391 0.617011 7 1 0 -0.617761 1.753979 2.473515 8 1 0 -0.799444 -0.696280 2.160361 9 6 0 1.168056 -2.071697 0.979847 10 6 0 2.458462 -0.443547 -1.159494 11 1 0 1.183332 1.921415 -1.443053 12 1 0 0.484107 3.130173 0.641270 13 16 0 -1.555772 -0.123038 -0.376350 14 8 0 -0.630747 0.863509 -1.171953 15 8 0 -1.822360 -1.514763 -0.617814 16 1 0 2.903129 -1.425707 -1.060448 17 1 0 2.899101 0.142879 -1.953001 18 1 0 1.941293 -2.613041 0.456230 19 1 0 0.689548 -2.658497 1.749822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445410 0.000000 3 C 2.497692 1.483692 0.000000 4 C 2.874262 2.493195 1.486375 0.000000 5 C 2.396074 2.688818 2.497715 1.503965 0.000000 6 C 1.359684 2.409344 2.887540 2.513791 1.465557 7 H 1.088365 2.192038 3.433791 3.946530 3.412998 8 H 2.174874 1.092350 2.187905 3.470937 3.780160 9 C 3.681315 2.475018 1.339516 2.487913 3.764072 10 C 4.184266 3.762541 2.500965 1.336329 2.483744 11 H 3.377484 3.785271 3.487864 2.222299 1.099034 12 H 2.157927 3.422627 3.952800 3.442413 2.211070 13 S 2.800905 2.159662 2.701188 3.024404 2.784276 14 O 2.836969 2.754428 2.900883 2.406083 1.619718 15 O 3.946817 2.874109 3.040879 3.625541 3.874436 16 H 4.889049 4.232725 2.792168 2.130929 3.489152 17 H 4.827352 4.626393 3.498379 2.135019 2.757682 18 H 4.590773 3.477456 2.136443 2.776075 4.232664 19 H 4.057462 2.750257 2.132628 3.486154 4.627039 6 7 8 9 10 6 C 0.000000 7 H 2.147704 0.000000 8 H 3.378550 2.476861 0.000000 9 C 4.204994 4.478391 2.675152 0.000000 10 C 3.678130 5.243189 4.658247 2.982080 0.000000 11 H 2.200518 4.314103 4.875276 4.670720 2.701742 12 H 1.081921 2.542666 4.312410 5.257554 4.462321 13 S 3.101056 3.539038 2.708420 3.613279 4.102453 14 O 2.390477 3.752672 3.683166 4.059725 3.354365 15 O 4.389296 4.657472 3.071568 3.435882 4.445937 16 H 4.589133 5.915738 4.961322 2.755102 1.082670 17 H 4.048037 5.878606 5.594923 4.062322 1.080606 18 H 4.907749 5.448767 3.753621 1.079409 2.754039 19 H 4.850694 4.658619 2.497185 1.079891 4.061918 11 12 13 14 15 11 H 0.000000 12 H 2.508867 0.000000 13 S 3.580550 3.972410 0.000000 14 O 2.117438 3.109412 1.569054 0.000000 15 O 4.639237 5.336714 1.437454 2.717202 0.000000 16 H 3.782501 5.431716 4.695395 4.212032 4.747009 17 H 2.523312 4.635338 4.733121 3.686349 5.179063 18 H 4.974241 5.928080 4.372959 4.620906 4.065079 19 H 5.604808 5.897439 3.998828 4.762822 3.636415 16 17 18 19 16 H 0.000000 17 H 1.804751 0.000000 18 H 2.152952 3.783766 0.000000 19 H 3.783824 5.142054 1.800642 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): 1.3054184 1.1304411 0.9506549 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 351.1568982547 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.832057311999E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-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=8.52D-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 -0.000340530 0.003231938 -0.000828063 2 6 -0.016597031 -0.003346844 -0.020211409 3 6 0.000552111 -0.000978533 -0.000268058 4 6 -0.000130602 -0.001690307 -0.000714616 5 6 -0.026756572 -0.011529859 -0.014093288 6 6 -0.003132810 -0.000290442 0.002837306 7 1 0.001696458 -0.000732233 0.001112572 8 1 -0.000677229 0.000046867 -0.000876127 9 6 0.000639687 -0.000059689 0.001460398 10 6 0.001320573 0.001181567 0.000720332 11 1 -0.000655748 -0.000282970 -0.000219521 12 1 0.002117557 -0.000330773 0.000389064 13 16 0.007709148 0.000906148 0.028893711 14 8 0.029249768 0.013924954 0.002322964 15 8 0.004450614 -0.000426587 -0.001051972 16 1 0.000599000 0.000363919 0.000393053 17 1 -0.000223382 0.000010962 -0.000178293 18 1 0.000332132 0.000098040 0.000381650 19 1 -0.000153146 -0.000096158 -0.000069705 ------------------------------------------------------------------- Cartesian Forces: Max 0.029249768 RMS 0.008128372 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 = 0.000011149 at pt 19 Maximum DWI gradient std dev = 0.004633529 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.83048 # 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 -0.165442 1.307219 1.590708 2 6 0 -0.313293 -0.121596 1.362321 3 6 0 0.825866 -0.808291 0.699130 4 6 0 1.466253 -0.009385 -0.377889 5 6 0 0.788623 1.318062 -0.608346 6 6 0 0.418086 2.049886 0.619311 7 1 0 -0.600475 1.746440 2.485557 8 1 0 -0.807160 -0.696079 2.150660 9 6 0 1.168601 -2.071680 0.981236 10 6 0 2.459650 -0.442438 -1.158809 11 1 0 1.177310 1.918707 -1.445257 12 1 0 0.506087 3.127396 0.645352 13 16 0 -1.553291 -0.122674 -0.366711 14 8 0 -0.612829 0.872093 -1.171114 15 8 0 -1.819276 -1.514927 -0.618583 16 1 0 2.909607 -1.421840 -1.056235 17 1 0 2.896727 0.143102 -1.954908 18 1 0 1.945026 -2.611792 0.460642 19 1 0 0.687799 -2.659492 1.749044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454487 0.000000 3 C 2.500597 1.486289 0.000000 4 C 2.875978 2.491526 1.486040 0.000000 5 C 2.397123 2.677753 2.496449 1.508114 0.000000 6 C 1.354869 2.408799 2.888222 2.516676 1.476485 7 H 1.087623 2.198565 3.428180 3.943806 3.418383 8 H 2.176821 1.093350 2.187763 3.468936 3.770332 9 C 3.683489 2.478722 1.339106 2.487746 3.763178 10 C 4.184764 3.761415 2.501007 1.335742 2.488915 11 H 3.375497 3.777198 3.486893 2.222679 1.101032 12 H 2.158169 3.426569 3.949022 3.436325 2.219296 13 S 2.793242 2.127709 2.695640 3.021688 2.760193 14 O 2.831457 2.737778 2.896781 2.393488 1.574694 15 O 3.947232 2.851901 3.038500 3.622056 3.850594 16 H 4.889785 4.234044 2.792798 2.130364 3.493743 17 H 4.827363 4.623667 3.498218 2.134595 2.763668 18 H 4.592361 3.480533 2.135887 2.775767 4.233646 19 H 4.060529 2.755478 2.132681 3.486101 4.624759 6 7 8 9 10 6 C 0.000000 7 H 2.147654 0.000000 8 H 3.374400 2.474019 0.000000 9 C 4.204946 4.468853 2.676465 0.000000 10 C 3.679860 5.238029 4.657141 2.983459 0.000000 11 H 2.203649 4.317579 4.868865 4.670239 2.702120 12 H 1.081411 2.553013 4.313876 5.251869 4.451416 13 S 3.094928 3.540745 2.687501 3.608917 4.102847 14 O 2.378151 3.759771 3.678465 4.058558 3.341895 15 O 4.387034 4.664513 3.060000 3.434648 4.444242 16 H 4.589990 5.907872 4.962385 2.757658 1.082687 17 H 4.050443 5.875273 5.592736 4.063572 1.080586 18 H 4.907949 5.438202 3.755084 1.079618 2.755641 19 H 4.850493 4.649122 2.500238 1.079918 4.063299 11 12 13 14 15 11 H 0.000000 12 H 2.506414 0.000000 13 S 3.575846 3.978474 0.000000 14 O 2.091686 3.104498 1.587795 0.000000 15 O 4.631713 5.343782 1.439638 2.731057 0.000000 16 H 3.783047 5.419211 4.699013 4.205101 4.750004 17 H 2.523670 4.624123 4.732405 3.669160 5.174506 18 H 4.974662 5.919708 4.372465 4.619816 4.066671 19 H 5.603846 5.893999 3.991785 4.763512 3.633333 16 17 18 19 16 H 0.000000 17 H 1.804667 0.000000 18 H 2.155764 3.785506 0.000000 19 H 3.786529 5.143263 1.800799 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): 1.3072573 1.1346491 0.9526956 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 351.4046259590 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.130850281724E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-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=4.56D-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 -0.000642704 0.002090086 -0.000738556 2 6 -0.016825298 -0.002942024 -0.020458074 3 6 0.000213852 -0.001031104 -0.000653040 4 6 -0.000358274 -0.001609316 -0.000809046 5 6 -0.023464404 -0.010060565 -0.012377199 6 6 -0.002420053 -0.000591608 0.002056162 7 1 0.001750604 -0.000838393 0.001086735 8 1 -0.000834291 0.000002609 -0.001031554 9 6 0.000626100 0.000101943 0.001788706 10 6 0.001475007 0.001387979 0.000864809 11 1 -0.000518372 -0.000261716 -0.000170024 12 1 0.002160261 -0.000422421 0.000387881 13 16 0.007575905 0.001326742 0.030785382 14 8 0.025485389 0.012360411 -0.000033235 15 8 0.005143334 -0.000002757 -0.001346489 16 1 0.000663326 0.000416138 0.000430763 17 1 -0.000245545 0.000026071 -0.000186474 18 1 0.000404296 0.000148221 0.000485788 19 1 -0.000189133 -0.000100295 -0.000082535 ------------------------------------------------------------------- Cartesian Forces: Max 0.030785382 RMS 0.007717916 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= -0.0008669066 Current lowest Hessian eigenvalue = 0.0001211868 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 = 0.005030572 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 = 0.30495 NET REACTION COORDINATE UP TO THIS POINT = 2.13543 # 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 -0.166030 1.308691 1.589802 2 6 0 -0.329008 -0.124243 1.343214 3 6 0 0.825828 -0.809285 0.698303 4 6 0 1.465828 -0.010836 -0.378693 5 6 0 0.768685 1.309471 -0.619023 6 6 0 0.416139 2.048989 0.621073 7 1 0 -0.581460 1.737120 2.498148 8 1 0 -0.817276 -0.696385 2.138425 9 6 0 1.169173 -2.071467 0.983089 10 6 0 2.461101 -0.441022 -1.157919 11 1 0 1.172522 1.916139 -1.447052 12 1 0 0.530056 3.123494 0.649867 13 16 0 -1.550705 -0.122096 -0.355624 14 8 0 -0.596664 0.880000 -1.172039 15 8 0 -1.815378 -1.514747 -0.619649 16 1 0 2.917325 -1.417071 -1.051266 17 1 0 2.893974 0.143559 -1.957011 18 1 0 1.949987 -2.609828 0.466731 19 1 0 0.685452 -2.660581 1.748098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463103 0.000000 3 C 2.502874 1.489577 0.000000 4 C 2.877340 2.489832 1.485611 0.000000 5 C 2.398458 2.666616 2.495544 1.512276 0.000000 6 C 1.351073 2.408251 2.888519 2.518781 1.486275 7 H 1.086842 2.205057 3.421123 3.939918 3.423818 8 H 2.178404 1.094583 2.187805 3.466761 3.760619 9 C 3.684608 2.483127 1.338690 2.487701 3.762698 10 C 4.184888 3.760416 2.501059 1.335223 2.493774 11 H 3.373900 3.768732 3.485783 2.222758 1.103070 12 H 2.159056 3.430236 3.944183 3.428940 2.226590 13 S 2.783731 2.092510 2.689033 3.018672 2.738308 14 O 2.827894 2.721515 2.894019 2.382616 1.534422 15 O 3.946369 2.827654 3.034904 3.617475 3.828001 16 H 4.890000 4.235991 2.793699 2.129951 3.498216 17 H 4.827116 4.620695 3.497975 2.134134 2.768830 18 H 4.592778 3.484275 2.135254 2.775592 4.235002 19 H 4.062660 2.761534 2.132856 3.486170 4.622933 6 7 8 9 10 6 C 0.000000 7 H 2.148459 0.000000 8 H 3.370572 2.471226 0.000000 9 C 4.204316 4.457068 2.677990 0.000000 10 C 3.680603 5.231473 4.656056 2.985187 0.000000 11 H 2.206106 4.321239 4.862122 4.669754 2.701896 12 H 1.080910 2.563911 4.315389 5.244724 4.438784 13 S 3.088045 3.541205 2.662331 3.604155 4.103654 14 O 2.368028 3.768973 3.673259 4.058807 3.330950 15 O 4.383979 4.670959 3.045143 3.433111 4.441947 16 H 4.589795 5.898200 4.963946 2.760955 1.082675 17 H 4.051771 5.870820 5.590303 4.065153 1.080584 18 H 4.907248 5.425019 3.756803 1.079874 2.757615 19 H 4.850028 4.637609 2.503720 1.079945 4.065010 11 12 13 14 15 11 H 0.000000 12 H 2.503505 0.000000 13 S 3.572336 3.984272 0.000000 14 O 2.068632 3.101951 1.606525 0.000000 15 O 4.624189 5.350328 1.441957 2.743212 0.000000 16 H 3.783024 5.404593 4.703633 4.199909 4.753347 17 H 2.522994 4.611284 4.731827 3.652819 5.168802 18 H 4.975077 5.909375 4.372633 4.620595 4.069078 19 H 5.602909 5.889464 3.983710 4.765159 3.629506 16 17 18 19 16 H 0.000000 17 H 1.804573 0.000000 18 H 2.159335 3.787714 0.000000 19 H 3.789989 5.144765 1.800979 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): 1.3095318 1.1387506 0.9547426 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 351.6544165886 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.173855126451E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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=7.39D-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 -0.000834983 0.000731624 -0.000829480 2 6 -0.015971790 -0.002430112 -0.019439048 3 6 -0.000336406 -0.001043709 -0.001094381 4 6 -0.000565636 -0.001436042 -0.000871140 5 6 -0.017742583 -0.007632402 -0.009693039 6 6 -0.001475380 -0.000985022 0.001319334 7 1 0.001676661 -0.000912402 0.000950699 8 1 -0.000943151 -0.000050306 -0.001120797 9 6 0.000576701 0.000336107 0.002111221 10 6 0.001600667 0.001565200 0.000989780 11 1 -0.000327893 -0.000204659 -0.000113909 12 1 0.002040906 -0.000502805 0.000387306 13 16 0.006726600 0.001851552 0.031054471 14 8 0.019103435 0.009523340 -0.002784878 15 8 0.005780428 0.000579900 -0.001643243 16 1 0.000689095 0.000449539 0.000443953 17 1 -0.000242574 0.000046990 -0.000174775 18 1 0.000467061 0.000203588 0.000595308 19 1 -0.000221160 -0.000090380 -0.000087381 ------------------------------------------------------------------- Cartesian Forces: Max 0.031054471 RMS 0.006825004 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 = 0.000008961 at pt 33 Maximum DWI gradient std dev = 0.005889301 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 = 0.30471 NET REACTION COORDINATE UP TO THIS POINT = 2.44014 # 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 -0.166875 1.308843 1.588537 2 6 0 -0.346121 -0.126821 1.322380 3 6 0 0.825083 -0.810467 0.696803 4 6 0 1.465131 -0.012313 -0.379699 5 6 0 0.752169 1.302290 -0.628430 6 6 0 0.414999 2.047455 0.622377 7 1 0 -0.560871 1.725506 2.510859 8 1 0 -0.830177 -0.697428 2.123308 9 6 0 1.169778 -2.070911 0.985646 10 6 0 2.462958 -0.439173 -1.156737 11 1 0 1.169509 1.914024 -1.448427 12 1 0 0.555925 3.118187 0.655290 13 16 0 -1.548169 -0.121159 -0.342708 14 8 0 -0.583454 0.886656 -1.175416 15 8 0 -1.810238 -1.514011 -0.621168 16 1 0 2.926531 -1.411187 -1.045409 17 1 0 2.890983 0.144434 -1.959184 18 1 0 1.956664 -2.606798 0.475366 19 1 0 0.682268 -2.661646 1.747027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471088 0.000000 3 C 2.504126 1.493466 0.000000 4 C 2.877994 2.488136 1.485115 0.000000 5 C 2.399922 2.655985 2.495055 1.516035 0.000000 6 C 1.348180 2.407651 2.888153 2.519837 1.494481 7 H 1.086056 2.211269 3.412158 3.934466 3.429040 8 H 2.179696 1.096078 2.188054 3.464515 3.751633 9 C 3.684135 2.488137 1.338269 2.487815 3.762727 10 C 4.184269 3.759589 2.501220 1.334786 2.497719 11 H 3.372731 3.760260 3.484751 2.222689 1.104892 12 H 2.160350 3.433478 3.938082 3.420218 2.232472 13 S 2.771748 2.053648 2.681055 3.015492 2.720184 14 O 2.826874 2.706002 2.892993 2.374449 1.501943 15 O 3.943595 2.800949 3.029346 3.611294 3.807562 16 H 4.889314 4.238665 2.795040 2.129720 3.502096 17 H 4.826248 4.617476 3.497720 2.133635 2.772375 18 H 4.591385 3.488630 2.134552 2.775625 4.236761 19 H 4.063366 2.768257 2.133127 3.486374 4.621738 6 7 8 9 10 6 C 0.000000 7 H 2.149961 0.000000 8 H 3.367141 2.468467 0.000000 9 C 4.202688 4.442319 2.679654 0.000000 10 C 3.680041 5.223086 4.655118 2.987421 0.000000 11 H 2.208013 4.325008 4.855483 4.669520 2.701042 12 H 1.080468 2.574865 4.316859 5.235712 4.424367 13 S 3.080309 3.539459 2.632267 3.599068 4.105231 14 O 2.361445 3.780582 3.667666 4.060937 3.322468 15 O 4.379740 4.676000 3.026463 3.431105 4.438729 16 H 4.588192 5.886243 4.966193 2.765249 1.082638 17 H 4.051721 5.864841 5.587710 4.067226 1.080613 18 H 4.905142 5.408333 3.758708 1.080162 2.760198 19 H 4.848907 4.623411 2.507435 1.079969 4.067196 11 12 13 14 15 11 H 0.000000 12 H 2.500424 0.000000 13 S 3.570765 3.989559 0.000000 14 O 2.050097 3.103127 1.624738 0.000000 15 O 4.616781 5.355869 1.444388 2.752344 0.000000 16 H 3.782404 5.387706 4.709661 4.197258 4.756841 17 H 2.521070 4.596866 4.731766 3.638254 5.161609 18 H 4.975784 5.896600 4.373958 4.624014 4.072607 19 H 5.602239 5.883393 3.974407 4.767932 3.624638 16 17 18 19 16 H 0.000000 17 H 1.804496 0.000000 18 H 2.163998 3.790682 0.000000 19 H 3.794478 5.146699 1.801170 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): 1.3124060 1.1426217 0.9567931 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 351.8991974858 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.210085551172E-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=8.36D-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 -0.000874756 -0.000613622 -0.001078719 2 6 -0.014015300 -0.001965588 -0.017104079 3 6 -0.001001947 -0.001028969 -0.001544980 4 6 -0.000682912 -0.001186268 -0.000898432 5 6 -0.011218572 -0.004892566 -0.006798383 6 6 -0.000419977 -0.001404241 0.000765571 7 1 0.001465860 -0.000933206 0.000719199 8 1 -0.000957085 -0.000103871 -0.001095939 9 6 0.000498666 0.000621721 0.002401330 10 6 0.001701740 0.001675934 0.001085969 11 1 -0.000134584 -0.000126979 -0.000064038 12 1 0.001769612 -0.000551330 0.000394036 13 16 0.005002019 0.002468609 0.029453185 14 8 0.011832514 0.006104449 -0.005208464 15 8 0.006312268 0.001216874 -0.001929853 16 1 0.000662639 0.000452443 0.000422165 17 1 -0.000203386 0.000073466 -0.000136177 18 1 0.000505521 0.000256668 0.000696376 19 1 -0.000242319 -0.000063526 -0.000078767 ------------------------------------------------------------------- Cartesian Forces: Max 0.029453185 RMS 0.005732977 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 = 0.000006610 at pt 33 Maximum DWI gradient std dev = 0.006679677 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 = 0.30432 NET REACTION COORDINATE UP TO THIS POINT = 2.74446 # 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 -0.167876 1.307266 1.586598 2 6 0 -0.363958 -0.129484 1.300645 3 6 0 0.823266 -0.811898 0.694343 4 6 0 1.464168 -0.013759 -0.380979 5 6 0 0.740210 1.296975 -0.636356 6 6 0 0.415052 2.044992 0.623312 7 1 0 -0.539898 1.711502 2.522594 8 1 0 -0.845304 -0.699465 2.106025 9 6 0 1.170407 -2.069816 0.989187 10 6 0 2.465390 -0.436782 -1.155157 11 1 0 1.168530 1.912670 -1.449481 12 1 0 0.582671 3.111334 0.662105 13 16 0 -1.546155 -0.119642 -0.328023 14 8 0 -0.574254 0.891393 -1.181626 15 8 0 -1.803385 -1.512464 -0.623356 16 1 0 2.937106 -1.404205 -1.038789 17 1 0 2.888272 0.146013 -1.961005 18 1 0 1.965419 -2.602370 0.487451 19 1 0 0.678086 -2.662401 1.746055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477994 0.000000 3 C 2.503865 1.497595 0.000000 4 C 2.877505 2.486623 1.484620 0.000000 5 C 2.401303 2.646874 2.494996 1.518998 0.000000 6 C 1.346093 2.407069 2.886781 2.519464 1.500673 7 H 1.085309 2.216606 3.401216 3.927282 3.433581 8 H 2.180752 1.097820 2.188519 3.462519 3.744366 9 C 3.681383 2.493225 1.337833 2.488176 3.763342 10 C 4.182465 3.759069 2.501586 1.334446 2.500263 11 H 3.371984 3.752613 3.484029 2.222662 1.106214 12 H 2.161636 3.436093 3.930735 3.410464 2.236676 13 S 2.757081 2.012522 2.671817 3.012650 2.707275 14 O 2.828632 2.692226 2.893704 2.369705 1.479740 15 O 3.938231 2.772429 3.020997 3.603022 3.789854 16 H 4.887294 4.242038 2.796943 2.129695 3.504950 17 H 4.824318 4.614245 3.497530 2.133092 2.773730 18 H 4.587409 3.493200 2.133801 2.776028 4.238982 19 H 4.061937 2.774872 2.133433 3.486761 4.621298 6 7 8 9 10 6 C 0.000000 7 H 2.151841 0.000000 8 H 3.364369 2.465677 0.000000 9 C 4.199532 4.424347 2.681097 0.000000 10 C 3.677776 5.212747 4.654568 2.990317 0.000000 11 H 2.209458 4.328576 4.849783 4.669829 2.699703 12 H 1.080133 2.584784 4.318125 5.224627 4.408650 13 S 3.071972 3.534354 2.598456 3.594152 4.108190 14 O 2.359516 3.794074 3.662368 4.065099 3.317256 15 O 4.373915 4.678392 3.004731 3.428465 4.434224 16 H 4.584789 5.872021 4.969219 2.770731 1.082573 17 H 4.049893 5.857113 5.585262 4.069962 1.080680 18 H 4.901027 5.387755 3.760451 1.080461 2.763676 19 H 4.846574 4.606248 2.510660 1.079993 4.069996 11 12 13 14 15 11 H 0.000000 12 H 2.497763 0.000000 13 S 3.571761 3.993928 0.000000 14 O 2.037658 3.109012 1.641774 0.000000 15 O 4.609371 5.359588 1.446838 2.756983 0.000000 16 H 3.781295 5.369031 4.717512 4.197597 4.759891 17 H 2.517985 4.581444 4.733006 3.626584 5.152815 18 H 4.977180 5.881233 4.377223 4.630566 4.077459 19 H 5.602076 5.875377 3.964174 4.771700 3.618586 16 17 18 19 16 H 0.000000 17 H 1.804451 0.000000 18 H 2.170065 3.794760 0.000000 19 H 3.800208 5.149214 1.801364 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): 1.3159638 1.1460160 0.9588411 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 352.1290661132 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.239265610372E-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=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-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=3.01D-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=3.34D-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 -0.000744007 -0.001673784 -0.001345858 2 6 -0.011112133 -0.001669532 -0.013564677 3 6 -0.001567162 -0.001001585 -0.001921204 4 6 -0.000695039 -0.000896417 -0.000920659 5 6 -0.006039134 -0.002692860 -0.004549009 6 6 0.000541475 -0.001779489 0.000410774 7 1 0.001143692 -0.000873934 0.000447403 8 1 -0.000839208 -0.000148075 -0.000926717 9 6 0.000415650 0.000894017 0.002612988 10 6 0.001772770 0.001694990 0.001150843 11 1 -0.000010409 -0.000059125 -0.000039963 12 1 0.001402888 -0.000551360 0.000393066 13 16 0.002450400 0.003150292 0.025868721 14 8 0.005921339 0.003034216 -0.006420269 15 8 0.006641920 0.001777853 -0.002206077 16 1 0.000583099 0.000418304 0.000366808 17 1 -0.000124336 0.000103419 -0.000070294 18 1 0.000500160 0.000293709 0.000764638 19 1 -0.000241966 -0.000020639 -0.000050514 ------------------------------------------------------------------- Cartesian Forces: Max 0.025868721 RMS 0.004661536 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 = 0.000004265 at pt 33 Maximum DWI gradient std dev = 0.006757705 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 = 0.30411 NET REACTION COORDINATE UP TO THIS POINT = 3.04857 # 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 -0.168804 1.303742 1.583842 2 6 0 -0.381050 -0.132521 1.279943 3 6 0 0.820212 -0.813647 0.690682 4 6 0 1.462954 -0.015114 -0.382681 5 6 0 0.732235 1.293292 -0.643260 6 6 0 0.416596 2.041287 0.623921 7 1 0 -0.520416 1.695832 2.532053 8 1 0 -0.860680 -0.702710 2.088762 9 6 0 1.171084 -2.068022 0.993994 10 6 0 2.468601 -0.433764 -1.153052 11 1 0 1.168794 1.912040 -1.450699 12 1 0 0.608878 3.102933 0.670376 13 16 0 -1.545468 -0.117237 -0.312233 14 8 0 -0.568920 0.893884 -1.190195 15 8 0 -1.794382 -1.509852 -0.626541 16 1 0 2.948592 -1.396384 -1.031681 17 1 0 2.886819 0.148666 -1.961719 18 1 0 1.976192 -2.596479 0.503563 19 1 0 0.673028 -2.662356 1.745755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483326 0.000000 3 C 2.501844 1.501396 0.000000 4 C 2.875627 2.485649 1.484210 0.000000 5 C 2.402491 2.640276 2.495262 1.521111 0.000000 6 C 1.344661 2.406667 2.884096 2.517319 1.504948 7 H 1.084652 2.220378 3.389013 3.918771 3.437118 8 H 2.181625 1.099704 2.189139 3.461227 3.739699 9 C 3.675869 2.497408 1.337373 2.488946 3.764521 10 C 4.179165 3.759085 2.502170 1.334191 2.501515 11 H 3.371592 3.746819 3.483733 2.222862 1.106974 12 H 2.162475 3.437978 3.922330 3.400087 2.239566 13 S 2.740344 1.972595 2.662192 3.010979 2.699464 14 O 2.832553 2.681490 2.895350 2.367883 1.466858 15 O 3.929962 2.743944 3.009299 3.592206 3.773817 16 H 4.883626 4.245877 2.799307 2.129842 3.506774 17 H 4.821000 4.611552 3.497449 2.132505 2.773218 18 H 4.580363 3.497204 2.133024 2.777100 4.241810 19 H 4.057688 2.779950 2.133675 3.487422 4.621478 6 7 8 9 10 6 C 0.000000 7 H 2.153671 0.000000 8 H 3.362546 2.462781 0.000000 9 C 4.194356 4.403793 2.681540 0.000000 10 C 3.673449 5.200903 4.654653 2.994019 0.000000 11 H 2.210555 4.331569 4.845975 4.670912 2.698312 12 H 1.079918 2.592504 4.319067 5.211485 4.392230 13 S 3.063544 3.525325 2.564468 3.590466 4.113382 14 O 2.361947 3.807966 3.658661 4.070772 3.315202 15 O 4.366081 4.677190 2.982641 3.425154 4.428115 16 H 4.579258 5.856280 4.972816 2.777407 1.082478 17 H 4.045930 5.847817 5.583457 4.073535 1.080775 18 H 4.894455 5.363930 3.761257 1.080734 2.768425 19 H 4.842368 4.586543 2.511996 1.080018 4.073548 11 12 13 14 15 11 H 0.000000 12 H 2.496136 0.000000 13 S 3.575093 3.997027 0.000000 14 O 2.030802 3.119107 1.657356 0.000000 15 O 4.600978 5.360544 1.449180 2.756340 0.000000 16 H 3.780069 5.349309 4.727621 4.200398 4.761599 17 H 2.514407 4.565593 4.736737 3.618389 5.142668 18 H 4.979736 5.863503 4.383406 4.639940 4.083518 19 H 5.602518 5.865076 3.954070 4.775886 3.611671 16 17 18 19 16 H 0.000000 17 H 1.804429 0.000000 18 H 2.177790 3.800352 0.000000 19 H 3.807235 5.152483 1.801560 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): 1.3201453 1.1486584 0.9609271 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 352.3410904790 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.262059964573E-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=9.10D-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=6.08D-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 -0.000453296 -0.002225005 -0.001412648 2 6 -0.007731215 -0.001536683 -0.009321890 3 6 -0.001782708 -0.000967793 -0.002099620 4 6 -0.000655900 -0.000652823 -0.000976882 5 6 -0.003161276 -0.001472829 -0.003236028 6 6 0.001173062 -0.002046718 0.000157463 7 1 0.000787236 -0.000723653 0.000214243 8 1 -0.000604443 -0.000173519 -0.000645661 9 6 0.000375295 0.001057011 0.002689085 10 6 0.001802427 0.001630225 0.001186735 11 1 0.000011592 -0.000024754 -0.000052636 12 1 0.001028295 -0.000509155 0.000351755 13 16 -0.000490276 0.003775473 0.020676213 14 8 0.002376195 0.000873399 -0.006122217 15 8 0.006642993 0.002180380 -0.002488281 16 1 0.000472889 0.000355693 0.000298011 17 1 -0.000019033 0.000132091 0.000010228 18 1 0.000437364 0.000297015 0.000770933 19 1 -0.000209201 0.000031641 0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.020676213 RMS 0.003642661 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 = 0.000002932 at pt 28 Maximum DWI gradient std dev = 0.007040293 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 = 0.30416 NET REACTION COORDINATE UP TO THIS POINT = 3.35273 # 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 -0.169229 1.298396 1.580512 2 6 0 -0.395772 -0.136277 1.262571 3 6 0 0.816150 -0.815816 0.685759 4 6 0 1.461405 -0.016498 -0.385113 5 6 0 0.726339 1.290286 -0.650071 6 6 0 0.419641 2.035974 0.624078 7 1 0 -0.503654 1.679985 2.538588 8 1 0 -0.873580 -0.707316 2.074328 9 6 0 1.171986 -2.065486 1.000386 10 6 0 2.472915 -0.429989 -1.150215 11 1 0 1.168571 1.911565 -1.452993 12 1 0 0.633737 3.092899 0.679319 13 16 0 -1.547093 -0.113562 -0.296279 14 8 0 -0.566528 0.894156 -1.200036 15 8 0 -1.782796 -1.505852 -0.631326 16 1 0 2.960757 -1.387910 -1.024076 17 1 0 2.887914 0.152866 -1.960363 18 1 0 1.988427 -2.589559 0.523743 19 1 0 0.667725 -2.660826 1.747239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486841 0.000000 3 C 2.498289 1.504407 0.000000 4 C 2.872560 2.485622 1.483924 0.000000 5 C 2.403666 2.636744 2.495631 1.522567 0.000000 6 C 1.343710 2.406501 2.879883 2.513240 1.507836 7 H 1.084140 2.222311 3.376963 3.909928 3.439811 8 H 2.182394 1.101515 2.189768 3.460959 3.737982 9 C 3.667575 2.499690 1.336894 2.490326 3.766141 10 C 4.174341 3.759943 2.502906 1.333982 2.502003 11 H 3.371623 3.743677 3.483830 2.223409 1.107357 12 H 2.162670 3.439135 3.912974 3.389158 2.241710 13 S 2.722954 1.938058 2.653767 3.011375 2.695265 14 O 2.837729 2.674955 2.896900 2.367679 1.459756 15 O 3.919137 2.717796 2.994224 3.578217 3.756927 16 H 4.878210 4.249897 2.801815 2.130047 3.507882 17 H 4.816240 4.610153 3.497501 2.131906 2.771822 18 H 4.570387 3.499838 2.132287 2.779284 4.245457 19 H 4.050152 2.781955 2.133736 3.488456 4.621885 6 7 8 9 10 6 C 0.000000 7 H 2.155122 0.000000 8 H 3.361738 2.459997 0.000000 9 C 4.186837 4.382052 2.679985 0.000000 10 C 3.666746 5.188374 4.655494 2.998725 0.000000 11 H 2.211470 4.333900 4.844679 4.672903 2.697381 12 H 1.079805 2.597473 4.319686 5.196319 4.374987 13 S 3.055422 3.513125 2.534944 3.589532 4.121869 14 O 2.367207 3.820837 3.657930 4.077226 3.315729 15 O 4.355605 4.672699 2.963933 3.421463 4.420159 16 H 4.571286 5.840094 4.976490 2.785185 1.082365 17 H 4.039530 5.837413 5.582785 4.078178 1.080872 18 H 4.885357 5.338452 3.760085 1.080933 2.774998 19 H 4.835593 4.565194 2.509742 1.080046 4.078062 11 12 13 14 15 11 H 0.000000 12 H 2.495666 0.000000 13 S 3.579659 3.998650 0.000000 14 O 2.027234 3.131625 1.671461 0.000000 15 O 4.589602 5.357791 1.451304 2.750050 0.000000 16 H 3.779211 5.328623 4.740714 4.204822 4.761245 17 H 2.511292 4.548959 4.744413 3.613970 5.131590 18 H 4.983952 5.843776 4.393507 4.651396 4.090321 19 H 5.603490 5.852090 3.945876 4.779928 3.605078 16 17 18 19 16 H 0.000000 17 H 1.804420 0.000000 18 H 2.187494 3.807987 0.000000 19 H 3.815560 5.156784 1.801742 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): 1.3247893 1.1502490 0.9631079 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 352.5368619353 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.chk" B after Tr= 0.000523 -0.000096 0.000305 Rot= 1.000000 -0.000051 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) = -0.279198901958E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=9.37D-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 -0.000033091 -0.002207376 -0.001147230 2 6 -0.004544744 -0.001419273 -0.005240975 3 6 -0.001558523 -0.000924124 -0.001962598 4 6 -0.000613445 -0.000555690 -0.001057737 5 6 -0.001937730 -0.001050739 -0.002500581 6 6 0.001359041 -0.002134146 -0.000093227 7 1 0.000489070 -0.000508763 0.000069120 8 1 -0.000331670 -0.000172481 -0.000347737 9 6 0.000425525 0.001045689 0.002583731 10 6 0.001785730 0.001496207 0.001192480 11 1 -0.000032746 -0.000026591 -0.000086433 12 1 0.000700982 -0.000441682 0.000253730 13 16 -0.003034435 0.004098629 0.014802244 14 8 0.000501467 -0.000393549 -0.004775854 15 8 0.006191446 0.002419132 -0.002779382 16 1 0.000365740 0.000284978 0.000238771 17 1 0.000083261 0.000152048 0.000084418 18 1 0.000323293 0.000256152 0.000693786 19 1 -0.000139171 0.000081578 0.000073474 ------------------------------------------------------------------- Cartesian Forces: Max 0.014802244 RMS 0.002715588 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 = 0.000001965 at pt 33 Maximum DWI gradient std dev = 0.008021472 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 = 0.30385 NET REACTION COORDINATE UP TO THIS POINT = 3.65659 # 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 -0.168395 1.291874 1.577396 2 6 0 -0.406662 -0.140751 1.250559 3 6 0 0.811803 -0.818496 0.680039 4 6 0 1.459371 -0.018356 -0.388601 5 6 0 0.720862 1.286777 -0.657353 6 6 0 0.423772 2.028912 0.623402 7 1 0 -0.489489 1.666182 2.542492 8 1 0 -0.881676 -0.713036 2.065010 9 6 0 1.173541 -2.062415 1.008517 10 6 0 2.478729 -0.425396 -1.146400 11 1 0 1.166108 1.910171 -1.457266 12 1 0 0.656232 3.081428 0.686906 13 16 0 -1.551746 -0.108424 -0.281409 14 8 0 -0.566801 0.892398 -1.209644 15 8 0 -1.768710 -1.500104 -0.638596 16 1 0 2.973832 -1.378831 -1.015594 17 1 0 2.892723 0.158991 -1.956059 18 1 0 2.000769 -2.582806 0.546523 19 1 0 0.663815 -2.657102 1.752219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488626 0.000000 3 C 2.493932 1.506483 0.000000 4 C 2.869054 2.486747 1.483765 0.000000 5 C 2.405183 2.636147 2.495808 1.523482 0.000000 6 C 1.343128 2.406321 2.874283 2.507573 1.509755 7 H 1.083798 2.222827 3.366856 3.902183 3.442079 8 H 2.183163 1.102941 2.190237 3.461689 3.738802 9 C 3.657276 2.499684 1.336446 2.492351 3.767907 10 C 4.168374 3.761904 2.503807 1.333803 2.502159 11 H 3.372294 3.743288 3.484140 2.224245 1.107577 12 H 2.162288 3.439460 3.903032 3.377931 2.243209 13 S 2.707333 1.912901 2.648575 3.014371 2.693077 14 O 2.843572 2.673133 2.898035 2.368324 1.455553 15 O 3.907271 2.696650 2.976985 3.560700 3.736980 16 H 4.871330 4.253944 2.804196 2.130165 3.508515 17 H 4.810319 4.610661 3.497817 2.131402 2.770473 18 H 4.558631 3.500718 2.131726 2.782799 4.249841 19 H 4.039498 2.780217 2.133529 3.489842 4.622063 6 7 8 9 10 6 C 0.000000 7 H 2.156044 0.000000 8 H 3.361653 2.458146 0.000000 9 C 4.177250 4.361329 2.675989 0.000000 10 C 3.657686 5.176190 4.657060 3.004499 0.000000 11 H 2.212316 4.335736 4.845727 4.675637 2.697125 12 H 1.079751 2.599769 4.319988 5.179785 4.356641 13 S 3.047878 3.500291 2.514008 3.592935 4.134417 14 O 2.373386 3.831873 3.660591 4.084109 3.319011 15 O 4.342070 4.667022 2.952252 3.418482 4.410624 16 H 4.560902 5.824661 4.979794 2.793807 1.082255 17 H 4.030625 5.826487 5.583504 4.083986 1.080947 18 H 4.874502 5.314055 3.756372 1.080995 2.783676 19 H 4.826031 4.543724 2.503152 1.080077 4.083677 11 12 13 14 15 11 H 0.000000 12 H 2.495855 0.000000 13 S 3.583867 3.998495 0.000000 14 O 2.024884 3.143973 1.683265 0.000000 15 O 4.573112 5.350489 1.453075 2.737653 0.000000 16 H 3.778952 5.306948 4.757501 4.210964 4.759048 17 H 2.509307 4.530761 4.757024 3.614323 5.120280 18 H 4.989857 5.823319 4.407766 4.664074 4.097039 19 H 5.604737 5.836581 3.942095 4.783931 3.601642 16 17 18 19 16 H 0.000000 17 H 1.804425 0.000000 18 H 2.199231 3.817846 0.000000 19 H 3.825041 5.162338 1.801851 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): 1.3295931 1.1503996 0.9653011 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 352.7072785019 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.chk" B after Tr= 0.000563 -0.000070 0.000399 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) = -0.291733798105E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=2.53D-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 0.000434996 -0.001769817 -0.000665953 2 6 -0.002223601 -0.001174054 -0.002297252 3 6 -0.001062861 -0.000865921 -0.001507235 4 6 -0.000557978 -0.000629429 -0.001085396 5 6 -0.001457073 -0.001041837 -0.001958043 6 6 0.001175799 -0.001972843 -0.000344314 7 1 0.000309548 -0.000295986 0.000016543 8 1 -0.000123841 -0.000140161 -0.000135955 9 6 0.000556907 0.000882360 0.002300126 10 6 0.001704677 0.001296014 0.001174602 11 1 -0.000082800 -0.000052263 -0.000113197 12 1 0.000441149 -0.000348704 0.000124084 13 16 -0.004317295 0.003852505 0.009580979 14 8 -0.000629055 -0.000912260 -0.003089292 15 8 0.005241415 0.002498486 -0.003019816 16 1 0.000288024 0.000225988 0.000200526 17 1 0.000146284 0.000154135 0.000132417 18 1 0.000200436 0.000181273 0.000538545 19 1 -0.000044729 0.000112511 0.000148631 ------------------------------------------------------------------- Cartesian Forces: Max 0.009580979 RMS 0.001992494 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 = 0.000000997 at pt 33 Maximum DWI gradient std dev = 0.008716357 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 = 0.30336 NET REACTION COORDINATE UP TO THIS POINT = 3.95995 # 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 -0.165481 1.285337 1.575337 2 6 0 -0.413358 -0.145300 1.244086 3 6 0 0.808076 -0.821675 0.674667 4 6 0 1.456797 -0.021305 -0.393044 5 6 0 0.714975 1.281886 -0.664959 6 6 0 0.428177 2.020779 0.621471 7 1 0 -0.476070 1.656074 2.545022 8 1 0 -0.884915 -0.718754 2.060877 9 6 0 1.176286 -2.059289 1.017995 10 6 0 2.486087 -0.420260 -1.141431 11 1 0 1.160797 1.906639 -1.463735 12 1 0 0.674811 3.069676 0.690634 13 16 0 -1.558890 -0.102371 -0.268717 14 8 0 -0.570158 0.889420 -1.217344 15 8 0 -1.753565 -1.492576 -0.648998 16 1 0 2.988344 -1.369156 -1.005673 17 1 0 2.901059 0.166734 -1.948765 18 1 0 2.011610 -2.577569 0.568549 19 1 0 0.663624 -2.651220 1.761928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489259 0.000000 3 C 2.489683 1.507854 0.000000 4 C 2.865943 2.488584 1.483725 0.000000 5 C 2.407103 2.637129 2.495644 1.523990 0.000000 6 C 1.342819 2.405769 2.868222 2.501481 1.510999 7 H 1.083605 2.222906 3.359538 3.896384 3.444210 8 H 2.183967 1.103795 2.190523 3.462915 3.740640 9 C 3.646573 2.498287 1.336091 2.494613 3.769429 10 C 4.161816 3.764715 2.505009 1.333674 2.502232 11 H 3.373572 3.744423 3.484375 2.225076 1.107752 12 H 2.161633 3.438966 3.893665 3.367496 2.243978 13 S 2.695897 1.898067 2.647622 3.019338 2.691401 14 O 2.849488 2.674672 2.899497 2.370114 1.452834 15 O 3.896984 2.682364 2.960440 3.540703 3.713703 16 H 4.863596 4.258030 2.806572 2.130176 3.508891 17 H 4.803566 4.612703 3.498561 2.131084 2.769600 18 H 4.547021 3.500394 2.131412 2.786927 4.254198 19 H 4.027246 2.776272 2.133128 3.491343 4.621876 6 7 8 9 10 6 C 0.000000 7 H 2.156553 0.000000 8 H 3.361716 2.457917 0.000000 9 C 4.166995 4.343502 2.670803 0.000000 10 C 3.647121 5.164830 4.659135 3.010833 0.000000 11 H 2.213108 4.337309 4.847733 4.678440 2.697171 12 H 1.079721 2.600299 4.320013 5.163809 4.337838 13 S 3.041157 3.490237 2.502235 3.600881 4.150244 14 O 2.378631 3.840835 3.664973 4.091661 3.325908 15 O 4.326401 4.663449 2.949030 3.418195 4.400796 16 H 4.549034 5.810475 4.982860 2.802691 1.082172 17 H 4.019794 5.815261 5.585242 4.090439 1.080996 18 H 4.863627 5.293272 3.751280 1.080918 2.793411 19 H 4.814940 4.523816 2.494348 1.080111 4.089993 11 12 13 14 15 11 H 0.000000 12 H 2.496026 0.000000 13 S 3.586207 3.996456 0.000000 14 O 2.022782 3.153386 1.691488 0.000000 15 O 4.551040 5.339079 1.454366 2.719811 0.000000 16 H 3.778965 5.285179 4.777571 4.220060 4.756906 17 H 2.508194 4.511062 4.773482 3.620304 5.109622 18 H 4.996217 5.804594 4.424488 4.677067 4.103191 19 H 5.605903 5.820347 3.944581 4.788988 3.605249 16 17 18 19 16 H 0.000000 17 H 1.804439 0.000000 18 H 2.211888 3.828732 0.000000 19 H 3.835052 5.168774 1.801844 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): 1.3341872 1.1489996 0.9672474 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 352.8376263681 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.301029561782E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.000797367 -0.001225600 -0.000272747 2 6 -0.000962434 -0.000835545 -0.000816847 3 6 -0.000603555 -0.000788862 -0.000940438 4 6 -0.000477626 -0.000751129 -0.000990412 5 6 -0.001217748 -0.001099146 -0.001507351 6 6 0.000864727 -0.001597285 -0.000531011 7 1 0.000239278 -0.000154058 0.000011714 8 1 -0.000025059 -0.000090356 -0.000036288 9 6 0.000682644 0.000667222 0.001926850 10 6 0.001519215 0.001052614 0.001156111 11 1 -0.000103762 -0.000080712 -0.000119723 12 1 0.000263129 -0.000240875 0.000015357 13 16 -0.004170747 0.003035119 0.005986528 14 8 -0.001329398 -0.000829324 -0.001664005 15 8 0.003968051 0.002393470 -0.003103487 16 1 0.000238838 0.000187802 0.000182635 17 1 0.000153087 0.000134783 0.000147930 18 1 0.000124112 0.000105861 0.000362665 19 1 0.000039882 0.000116020 0.000192517 ------------------------------------------------------------------- Cartesian Forces: Max 0.005986528 RMS 0.001483795 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 = 0.008810208 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 = 0.30357 NET REACTION COORDINATE UP TO THIS POINT = 4.26352 # 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 -0.160238 1.279616 1.574262 2 6 0 -0.416951 -0.149301 1.241203 3 6 0 0.805311 -0.825292 0.670574 4 6 0 1.453710 -0.025526 -0.397853 5 6 0 0.708513 1.275570 -0.672630 6 6 0 0.432375 2.012717 0.618152 7 1 0 -0.461091 1.649196 2.547325 8 1 0 -0.885339 -0.723217 2.060037 9 6 0 1.180499 -2.056473 1.028205 10 6 0 2.494475 -0.415032 -1.135146 11 1 0 1.153477 1.900492 -1.471983 12 1 0 0.689308 3.058966 0.689694 13 16 0 -1.566980 -0.096508 -0.258162 14 8 0 -0.576638 0.886702 -1.222338 15 8 0 -1.739421 -1.483721 -0.662524 16 1 0 3.004560 -1.358827 -0.993579 17 1 0 2.911233 0.175072 -1.939327 18 1 0 2.020865 -2.573946 0.587571 19 1 0 0.668204 -2.644176 1.775774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489507 0.000000 3 C 2.485875 1.508810 0.000000 4 C 2.863121 2.490221 1.483774 0.000000 5 C 2.408998 2.638121 2.495433 1.524359 0.000000 6 C 1.342674 2.404967 2.862887 2.495961 1.511871 7 H 1.083491 2.223171 3.353962 3.891688 3.446111 8 H 2.184740 1.104199 2.190736 3.463979 3.742056 9 C 3.636653 2.496903 1.335842 2.496605 3.770693 10 C 4.154543 3.767499 2.506434 1.333606 2.502342 11 H 3.375047 3.745567 3.484490 2.225632 1.107920 12 H 2.161082 3.438160 3.886037 3.358744 2.244282 13 S 2.688944 1.890357 2.649800 3.024751 2.689284 14 O 2.854600 2.677282 2.902382 2.373657 1.450865 15 O 3.890124 2.674656 2.947260 3.520294 3.688654 16 H 4.855011 4.261918 2.809049 2.130192 3.509257 17 H 4.795755 4.614955 3.499603 2.130905 2.769042 18 H 4.536597 3.499870 2.131256 2.790550 4.257833 19 H 4.015354 2.772676 2.132746 3.492708 4.621766 6 7 8 9 10 6 C 0.000000 7 H 2.156882 0.000000 8 H 3.361657 2.458817 0.000000 9 C 4.157661 4.328340 2.666446 0.000000 10 C 3.635969 5.153348 4.661257 3.016778 0.000000 11 H 2.213876 4.338757 4.849308 4.680732 2.696922 12 H 1.079709 2.600319 4.319984 5.150105 4.319414 13 S 3.035486 3.484427 2.496287 3.611765 4.167250 14 O 2.381894 3.847740 3.668940 4.100580 3.336742 15 O 4.310674 4.663950 2.952992 3.422359 4.392191 16 H 4.536642 5.796287 4.985969 2.810964 1.082117 17 H 4.007789 5.803074 5.587110 4.096521 1.081027 18 H 4.854040 5.275952 3.746915 1.080811 2.802315 19 H 4.804410 4.505956 2.486842 1.080139 4.096072 11 12 13 14 15 11 H 0.000000 12 H 2.496070 0.000000 13 S 3.586399 3.993280 0.000000 14 O 2.020740 3.158674 1.696205 0.000000 15 O 4.525150 5.325714 1.455199 2.698956 0.000000 16 H 3.778696 5.264096 4.799298 4.233168 4.757158 17 H 2.507029 4.490608 4.791082 3.631218 5.100040 18 H 5.001472 5.789056 4.441350 4.690296 4.109876 19 H 5.606909 5.805674 3.952665 4.796396 3.617819 16 17 18 19 16 H 0.000000 17 H 1.804438 0.000000 18 H 2.223556 3.838629 0.000000 19 H 3.844476 5.175067 1.801791 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): 1.3384125 1.1464498 0.9687141 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 352.9251316078 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.308133490399E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 0.000956103 -0.000793870 -0.000117661 2 6 -0.000386188 -0.000547213 -0.000256574 3 6 -0.000313868 -0.000693891 -0.000491241 4 6 -0.000392331 -0.000773379 -0.000804730 5 6 -0.001018681 -0.001031625 -0.001165526 6 6 0.000631422 -0.001165617 -0.000610428 7 1 0.000213102 -0.000084513 0.000007413 8 1 0.000005429 -0.000047514 0.000000758 9 6 0.000736296 0.000483635 0.001559277 10 6 0.001231085 0.000808682 0.001134025 11 1 -0.000098093 -0.000094503 -0.000111700 12 1 0.000160611 -0.000153221 -0.000043561 13 16 -0.003305286 0.001985497 0.003861291 14 8 -0.001608621 -0.000434124 -0.000730475 15 8 0.002685841 0.002112430 -0.002965310 16 1 0.000194204 0.000164329 0.000174762 17 1 0.000126188 0.000102767 0.000139928 18 1 0.000092940 0.000059133 0.000231870 19 1 0.000089846 0.000102997 0.000187884 ------------------------------------------------------------------- Cartesian Forces: Max 0.003861291 RMS 0.001112140 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 = 0.009953892 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 = 0.30407 NET REACTION COORDINATE UP TO THIS POINT = 4.56759 # 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 -0.153065 1.274825 1.573399 2 6 0 -0.418650 -0.152711 1.240040 3 6 0 0.803376 -0.829250 0.667896 4 6 0 1.450133 -0.030602 -0.402491 5 6 0 0.701688 1.268450 -0.680369 6 6 0 0.436590 2.005409 0.613629 7 1 0 -0.443913 1.644294 2.549448 8 1 0 -0.884514 -0.726019 2.060963 9 6 0 1.186159 -2.053978 1.038785 10 6 0 2.503185 -0.410020 -1.127429 11 1 0 1.145326 1.892221 -1.481571 12 1 0 0.701200 3.049732 0.685176 13 16 0 -1.574859 -0.091724 -0.249092 14 8 0 -0.585626 0.885480 -1.224812 15 8 0 -1.727707 -1.474172 -0.678675 16 1 0 3.021898 -1.347963 -0.978735 17 1 0 2.921788 0.182961 -1.928557 18 1 0 2.029694 -2.571053 0.603939 19 1 0 0.676836 -2.636936 1.792083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489806 0.000000 3 C 2.482307 1.509438 0.000000 4 C 2.859813 2.491018 1.483867 0.000000 5 C 2.410418 2.638716 2.495697 1.524770 0.000000 6 C 1.342611 2.404435 2.858806 2.491006 1.512554 7 H 1.083407 2.223604 3.348789 3.886725 3.447518 8 H 2.185432 1.104367 2.190951 3.464504 3.742839 9 C 3.627708 2.496144 1.335679 2.498201 3.772099 10 C 4.145943 3.769382 2.507647 1.333571 2.502502 11 H 3.376364 3.746322 3.484759 2.225886 1.108074 12 H 2.160787 3.437670 3.880366 3.351474 2.244478 13 S 2.685224 1.886280 2.653453 3.029496 2.686770 14 O 2.858091 2.679779 2.907227 2.379019 1.449227 15 O 3.886942 2.672331 2.938632 3.501263 3.663869 16 H 4.844874 4.264852 2.811102 2.130245 3.509703 17 H 4.786500 4.616406 3.500543 2.130787 2.768592 18 H 4.527148 3.499627 2.131155 2.793329 4.260849 19 H 4.004801 2.770599 2.132495 3.493869 4.622302 6 7 8 9 10 6 C 0.000000 7 H 2.157100 0.000000 8 H 3.361664 2.459904 0.000000 9 C 4.149847 4.314678 2.663834 0.000000 10 C 3.624417 5.140527 4.662854 3.021529 0.000000 11 H 2.214719 4.340075 4.850255 4.682558 2.696204 12 H 1.079698 2.600394 4.320135 5.138879 4.301461 13 S 3.031202 3.482043 2.493043 3.623850 4.183686 14 O 2.383072 3.852392 3.671863 4.111387 3.350904 15 O 4.296710 4.668376 2.962486 3.431685 4.385687 16 H 4.523776 5.780443 4.988651 2.817584 1.082086 17 H 3.995026 5.789297 5.588421 4.101393 1.081046 18 H 4.845831 5.260502 3.744286 1.080744 2.809251 19 H 4.795606 4.489834 2.482280 1.080143 4.101007 11 12 13 14 15 11 H 0.000000 12 H 2.496371 0.000000 13 S 3.585310 3.990244 0.000000 14 O 2.018823 3.160373 1.698687 0.000000 15 O 4.497951 5.312756 1.455701 2.677792 0.000000 16 H 3.777984 5.243469 4.820860 4.250065 4.760747 17 H 2.505431 4.470009 4.807898 3.645646 5.091767 18 H 5.005225 5.776220 4.457301 4.704450 4.119018 19 H 5.607990 5.793447 3.964168 4.806545 3.638473 16 17 18 19 16 H 0.000000 17 H 1.804415 0.000000 18 H 2.232773 3.846292 0.000000 19 H 3.852038 5.180231 1.801736 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): 1.3422971 1.1432280 0.9695897 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 352.9746066059 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.313613241767E-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=8.01D-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 0.000922467 -0.000506275 -0.000113622 2 6 -0.000131190 -0.000360873 -0.000075034 3 6 -0.000147525 -0.000582558 -0.000217835 4 6 -0.000302858 -0.000680644 -0.000609292 5 6 -0.000806242 -0.000845984 -0.000901527 6 6 0.000508223 -0.000803110 -0.000584259 7 1 0.000184010 -0.000052375 -0.000004832 8 1 0.000012789 -0.000020412 0.000013002 9 6 0.000712295 0.000363773 0.001227165 10 6 0.000907831 0.000590693 0.001063829 11 1 -0.000081332 -0.000090903 -0.000095892 12 1 0.000107747 -0.000098347 -0.000060530 13 16 -0.002373688 0.001050661 0.002573222 14 8 -0.001551494 -0.000037615 -0.000200584 15 8 0.001618898 0.001733342 -0.002605006 16 1 0.000142392 0.000144769 0.000162792 17 1 0.000094220 0.000069885 0.000120272 18 1 0.000078276 0.000039693 0.000154597 19 1 0.000105180 0.000086279 0.000153534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605006 RMS 0.000826720 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 = 0.012716264 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 = 0.30439 NET REACTION COORDINATE UP TO THIS POINT = 4.87198 # 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 -0.144670 1.270738 1.572121 2 6 0 -0.419240 -0.155772 1.239523 3 6 0 0.802099 -0.833372 0.666305 4 6 0 1.446194 -0.035988 -0.406776 5 6 0 0.694840 1.261181 -0.688187 6 6 0 0.441299 1.998934 0.608319 7 1 0 -0.425411 1.640491 2.550939 8 1 0 -0.883056 -0.727447 2.062825 9 6 0 1.193145 -2.051538 1.049621 10 6 0 2.511755 -0.405374 -1.118431 11 1 0 1.137047 1.882686 -1.492116 12 1 0 0.712281 3.041670 0.678726 13 16 0 -1.582135 -0.088366 -0.241044 14 8 0 -0.596288 0.886199 -1.225212 15 8 0 -1.719023 -1.464444 -0.696658 16 1 0 3.039365 -1.336934 -0.961240 17 1 0 2.932250 0.189804 -1.916946 18 1 0 2.039153 -2.568007 0.618952 19 1 0 0.688332 -2.629773 1.809531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490282 0.000000 3 C 2.478741 1.509765 0.000000 4 C 2.855595 2.490882 1.483975 0.000000 5 C 2.411196 2.639128 2.496658 1.525245 0.000000 6 C 1.342589 2.404517 2.855783 2.486190 1.513107 7 H 1.083336 2.224052 3.343445 3.880924 3.448301 8 H 2.186035 1.104429 2.191172 3.464455 3.743323 9 C 3.619430 2.495952 1.335581 2.499513 3.773909 10 C 4.135822 3.770011 2.508264 1.333536 2.502738 11 H 3.377399 3.746891 3.485389 2.225949 1.108204 12 H 2.160722 3.437800 3.876103 3.344985 2.244749 13 S 2.683475 1.883865 2.657609 3.033313 2.684368 14 O 2.859528 2.681785 2.913803 2.385792 1.447763 15 O 3.886794 2.674109 2.934617 3.484698 3.640857 16 H 4.832800 4.266199 2.812088 2.130278 3.510207 17 H 4.775923 4.616839 3.501087 2.130717 2.768338 18 H 4.518139 3.499668 2.131080 2.795502 4.263621 19 H 3.995528 2.769893 2.132362 3.494867 4.623653 6 7 8 9 10 6 C 0.000000 7 H 2.157184 0.000000 8 H 3.361942 2.460655 0.000000 9 C 4.143228 4.301715 2.662782 0.000000 10 C 3.612361 5.126089 4.663568 3.024738 0.000000 11 H 2.215717 4.341224 4.850898 4.684196 2.695308 12 H 1.079670 2.600544 4.320541 5.129285 4.283690 13 S 3.028618 3.481685 2.490974 3.636212 4.198838 14 O 2.382562 3.854539 3.673864 4.123983 3.367417 15 O 4.285434 4.675568 2.976030 3.445996 4.381667 16 H 4.510153 5.762390 4.990174 2.821835 1.082074 17 H 3.981802 5.774112 5.588961 4.104707 1.081055 18 H 4.838409 5.245770 3.743225 1.080715 2.814042 19 H 4.788410 4.474960 2.480376 1.080118 4.104362 11 12 13 14 15 11 H 0.000000 12 H 2.497243 0.000000 13 S 3.583877 3.988415 0.000000 14 O 2.017095 3.159650 1.700076 0.000000 15 O 4.471372 5.301697 1.455992 2.658087 0.000000 16 H 3.777115 5.222737 4.841060 4.269658 4.767444 17 H 2.503814 4.449597 4.823452 3.662518 5.085271 18 H 5.007901 5.764775 4.472352 4.719960 4.131896 19 H 5.609323 5.783128 3.977264 4.818919 3.665288 16 17 18 19 16 H 0.000000 17 H 1.804377 0.000000 18 H 2.238967 3.851483 0.000000 19 H 3.856938 5.183803 1.801669 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): 1.3459632 1.1395947 0.9698471 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 352.9918743792 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.317761581879E-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 0.000757476 -0.000325188 -0.000136392 2 6 -0.000026987 -0.000244118 -0.000032873 3 6 -0.000048560 -0.000460705 -0.000078152 4 6 -0.000197321 -0.000534793 -0.000449314 5 6 -0.000589303 -0.000622114 -0.000667335 6 6 0.000433618 -0.000539022 -0.000479996 7 1 0.000143217 -0.000035891 -0.000016131 8 1 0.000013080 -0.000006625 0.000013201 9 6 0.000626333 0.000303043 0.000927240 10 6 0.000612208 0.000407967 0.000911544 11 1 -0.000063296 -0.000076240 -0.000074546 12 1 0.000079371 -0.000066529 -0.000053932 13 16 -0.001617541 0.000395553 0.001678382 14 8 -0.001284450 0.000199539 0.000071299 15 8 0.000841777 0.001333604 -0.002067385 16 1 0.000089503 0.000123397 0.000138303 17 1 0.000067147 0.000042927 0.000095785 18 1 0.000065781 0.000033534 0.000108171 19 1 0.000097946 0.000071663 0.000112130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067385 RMS 0.000596941 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 = 0.017052610 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 = 0.30463 NET REACTION COORDINATE UP TO THIS POINT = 5.17661 # 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 -0.135751 1.267016 1.570236 2 6 0 -0.419272 -0.158734 1.239011 3 6 0 0.801369 -0.837460 0.665362 4 6 0 1.442146 -0.041373 -0.410815 5 6 0 0.688260 1.254097 -0.695961 6 6 0 0.446844 1.993010 0.602731 7 1 0 -0.406752 1.637151 2.551580 8 1 0 -0.881301 -0.728099 2.064939 9 6 0 1.201449 -2.048728 1.060826 10 6 0 2.520066 -0.401122 -1.108585 11 1 0 1.128891 1.872613 -1.503187 12 1 0 0.723895 3.034192 0.671760 13 16 0 -1.588904 -0.086317 -0.233874 14 8 0 -0.607860 0.888661 -1.223937 15 8 0 -1.713462 -1.454821 -0.715596 16 1 0 3.056304 -1.326076 -0.941861 17 1 0 2.942680 0.195540 -1.904866 18 1 0 2.049964 -2.564105 0.633816 19 1 0 0.701992 -2.622362 1.827674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490925 0.000000 3 C 2.475037 1.509869 0.000000 4 C 2.850650 2.490095 1.484084 0.000000 5 C 2.411392 2.639476 2.498120 1.525744 0.000000 6 C 1.342591 2.405205 2.853274 2.481253 1.513564 7 H 1.083272 2.224455 3.337824 3.874487 3.448523 8 H 2.186564 1.104448 2.191382 3.464009 3.743687 9 C 3.611339 2.496110 1.335525 2.500627 3.776019 10 C 4.124577 3.769571 2.508226 1.333497 2.503102 11 H 3.378164 3.747375 3.486311 2.225926 1.108301 12 H 2.160824 3.438514 3.872432 3.338705 2.245143 13 S 2.682905 1.882199 2.662001 3.036544 2.682482 14 O 2.858923 2.683041 2.921450 2.393461 1.446453 15 O 3.888779 2.678667 2.934716 3.471108 3.620344 16 H 4.819126 4.265972 2.811876 2.130253 3.510754 17 H 4.764570 4.616513 3.501196 2.130708 2.768466 18 H 4.509071 3.499885 2.131030 2.797297 4.266288 19 H 3.986897 2.770057 2.132304 3.495735 4.625565 6 7 8 9 10 6 C 0.000000 7 H 2.157146 0.000000 8 H 3.362508 2.460980 0.000000 9 C 4.137020 4.288865 2.662735 0.000000 10 C 3.599822 5.110541 4.663419 3.026500 0.000000 11 H 2.216883 4.342209 4.851401 4.685759 2.694614 12 H 1.079621 2.600733 4.321161 5.120108 4.265822 13 S 3.027835 3.482324 2.489403 3.648750 4.212821 14 O 2.380903 3.854246 3.674968 4.137873 3.385376 15 O 4.276968 4.684253 2.991988 3.464839 4.380352 16 H 4.495707 5.742613 4.990307 2.823733 1.082076 17 H 3.968392 5.758198 5.588855 4.106574 1.081051 18 H 4.830969 5.231044 3.743174 1.080707 2.816994 19 H 4.781971 4.460583 2.480190 1.080078 4.106205 11 12 13 14 15 11 H 0.000000 12 H 2.498736 0.000000 13 S 3.582593 3.988332 0.000000 14 O 2.015551 3.157616 1.700957 0.000000 15 O 4.446469 5.293081 1.456151 2.640583 0.000000 16 H 3.776456 5.201523 4.859651 4.290772 4.776865 17 H 2.502748 4.429441 4.838069 3.681089 5.081114 18 H 5.009952 5.753332 4.487057 4.736757 4.149072 19 H 5.610853 5.773492 3.991204 4.832734 3.696727 16 17 18 19 16 H 0.000000 17 H 1.804329 0.000000 18 H 2.242364 3.854542 0.000000 19 H 3.859205 5.185856 1.801588 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): 1.3496039 1.1355737 0.9695109 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 352.9824761410 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.chk" B after Tr= 0.000807 0.000043 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) = -0.320729419304E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 0.000526973 -0.000212088 -0.000127289 2 6 0.000001717 -0.000163755 -0.000037997 3 6 0.000011982 -0.000344677 -0.000015198 4 6 -0.000079557 -0.000383411 -0.000324722 5 6 -0.000384127 -0.000408918 -0.000441483 6 6 0.000347770 -0.000351572 -0.000333065 7 1 0.000097092 -0.000026695 -0.000020993 8 1 0.000009762 -0.000001874 0.000007093 9 6 0.000493980 0.000275946 0.000651259 10 6 0.000357757 0.000261717 0.000682691 11 1 -0.000046064 -0.000056257 -0.000049229 12 1 0.000058207 -0.000047086 -0.000037643 13 16 -0.001039293 0.000030709 0.000977093 14 8 -0.000902050 0.000261228 0.000172331 15 8 0.000330250 0.000951227 -0.001420440 16 1 0.000042156 0.000099856 0.000101141 17 1 0.000043332 0.000023726 0.000068959 18 1 0.000051000 0.000031802 0.000075486 19 1 0.000079114 0.000060123 0.000072007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420440 RMS 0.000399014 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 = 0.024220124 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 = 0.30479 NET REACTION COORDINATE UP TO THIS POINT = 5.48140 # 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 -0.126884 1.263146 1.567886 2 6 0 -0.419207 -0.161927 1.237990 3 6 0 0.801179 -0.841397 0.664710 4 6 0 1.438278 -0.046687 -0.414815 5 6 0 0.682182 1.247282 -0.703444 6 6 0 0.453302 1.987165 0.597428 7 1 0 -0.388837 1.633486 2.551539 8 1 0 -0.879674 -0.728819 2.066499 9 6 0 1.211492 -2.044966 1.072902 10 6 0 2.528102 -0.397216 -1.098576 11 1 0 1.121027 1.862579 -1.514184 12 1 0 0.736732 3.026625 0.665451 13 16 0 -1.595439 -0.085144 -0.227703 14 8 0 -0.619600 0.892375 -1.221434 15 8 0 -1.711214 -1.445359 -0.734641 16 1 0 3.072411 -1.315598 -0.921901 17 1 0 2.953045 0.200475 -1.892823 18 1 0 2.063133 -2.558504 0.649911 19 1 0 0.717968 -2.613996 1.846924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491683 0.000000 3 C 2.471059 1.509858 0.000000 4 C 2.845435 2.489035 1.484195 0.000000 5 C 2.411178 2.639715 2.499717 1.526219 0.000000 6 C 1.342612 2.406281 2.850668 2.476160 1.513962 7 H 1.083210 2.224823 3.331863 3.867892 3.448355 8 H 2.187060 1.104455 2.191564 3.463398 3.743922 9 C 3.602758 2.496452 1.335498 2.501570 3.778157 10 C 4.112879 3.768492 2.507735 1.333460 2.503582 11 H 3.378721 3.747721 3.487315 2.225884 1.108366 12 H 2.161036 3.439602 3.868559 3.332325 2.245642 13 S 2.683036 1.880871 2.666851 3.039725 2.681276 14 O 2.856668 2.683371 2.929525 2.401528 1.445306 15 O 3.892009 2.684726 2.938549 3.460906 3.602725 16 H 4.804628 4.264679 2.810818 2.130179 3.511306 17 H 4.753077 4.615779 3.501000 2.130755 2.768980 18 H 4.499318 3.500204 2.131010 2.798805 4.268794 19 H 3.977922 2.770669 2.132290 3.496482 4.627648 6 7 8 9 10 6 C 0.000000 7 H 2.157044 0.000000 8 H 3.363266 2.461030 0.000000 9 C 4.130255 4.275328 2.663166 0.000000 10 C 3.586990 5.094666 4.662681 3.027186 0.000000 11 H 2.218171 4.343073 4.851746 4.687228 2.694302 12 H 1.079554 2.600975 4.321928 5.110034 4.247762 13 S 3.028638 3.483355 2.487971 3.662149 4.226038 14 O 2.378644 3.851990 3.675107 4.152692 3.403846 15 O 4.271037 4.693287 3.008533 3.488402 4.382105 16 H 4.480662 5.722073 4.989371 2.823869 1.082087 17 H 3.955038 5.742304 5.588341 4.107376 1.081037 18 H 4.822594 5.215470 3.743605 1.080710 2.818611 19 H 4.775140 4.445514 2.480839 1.080033 4.106905 11 12 13 14 15 11 H 0.000000 12 H 2.500699 0.000000 13 S 3.581598 3.989969 0.000000 14 O 2.014146 3.155154 1.701560 0.000000 15 O 4.423994 5.286902 1.456219 2.625564 0.000000 16 H 3.776176 5.179766 4.876961 4.312286 4.789047 17 H 2.502448 4.409527 4.852104 3.700444 5.079908 18 H 5.011671 5.740491 4.502539 4.754740 4.171542 19 H 5.612417 5.763057 4.006372 4.847530 3.732440 16 17 18 19 16 H 0.000000 17 H 1.804277 0.000000 18 H 2.243669 3.856087 0.000000 19 H 3.859486 5.186765 1.801496 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): 1.3534405 1.1309744 0.9686237 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 352.9491225666 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.chk" B after Tr= 0.000854 0.000051 0.000538 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) = -0.322594218869E-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 0.000278582 -0.000136397 -0.000079852 2 6 -0.000000762 -0.000103713 -0.000046716 3 6 0.000053524 -0.000254411 0.000019224 4 6 0.000032392 -0.000241889 -0.000215052 5 6 -0.000200713 -0.000217190 -0.000224358 6 6 0.000219135 -0.000206845 -0.000174680 7 1 0.000052000 -0.000021065 -0.000019681 8 1 0.000004464 -0.000002423 -0.000000482 9 6 0.000323223 0.000257760 0.000386567 10 6 0.000130912 0.000143063 0.000405064 11 1 -0.000028680 -0.000033834 -0.000022396 12 1 0.000034629 -0.000033145 -0.000019611 13 16 -0.000564988 -0.000105767 0.000408314 14 8 -0.000468979 0.000193494 0.000147510 15 8 0.000027250 0.000595736 -0.000741417 16 1 0.000002176 0.000074360 0.000055777 17 1 0.000019769 0.000010620 0.000040586 18 1 0.000031596 0.000031123 0.000048127 19 1 0.000054469 0.000050522 0.000033076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741417 RMS 0.000220941 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 = 0.040028359 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 = 0.30469 NET REACTION COORDINATE UP TO THIS POINT = 5.78609 # 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 -0.119228 1.257947 1.565679 2 6 0 -0.419559 -0.166285 1.235743 3 6 0 0.802078 -0.845060 0.664371 4 6 0 1.435070 -0.051899 -0.418850 5 6 0 0.677202 1.240989 -0.709750 6 6 0 0.459942 1.980705 0.593634 7 1 0 -0.373529 1.627670 2.551491 8 1 0 -0.879081 -0.731572 2.065891 9 6 0 1.225386 -2.038912 1.087613 10 6 0 2.535019 -0.394131 -1.090399 11 1 0 1.114421 1.853826 -1.523281 12 1 0 0.749924 3.018270 0.661821 13 16 0 -1.601797 -0.083940 -0.223323 14 8 0 -0.629842 0.896506 -1.218719 15 8 0 -1.714199 -1.435839 -0.752623 16 1 0 3.086268 -1.306630 -0.905006 17 1 0 2.961842 0.204452 -1.882946 18 1 0 2.081996 -2.548940 0.670402 19 1 0 0.738556 -2.603194 1.869255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492479 0.000000 3 C 2.466536 1.509834 0.000000 4 C 2.840756 2.488054 1.484302 0.000000 5 C 2.410843 2.639744 2.501081 1.526613 0.000000 6 C 1.342642 2.407362 2.847282 2.471332 1.514329 7 H 1.083139 2.225216 3.325307 3.861983 3.448079 8 H 2.187641 1.104471 2.191673 3.462830 3.743955 9 C 3.592467 2.496902 1.335517 2.502323 3.780049 10 C 4.102333 3.767278 2.507118 1.333412 2.503996 11 H 3.379147 3.747820 3.488175 2.225842 1.108405 12 H 2.161278 3.440708 3.863683 3.326141 2.246157 13 S 2.683132 1.879718 2.673185 3.043324 2.680651 14 O 2.853811 2.682933 2.937597 2.408968 1.444328 15 O 3.895503 2.690996 2.947632 3.456095 3.589714 16 H 4.791299 4.263099 2.809540 2.130059 3.511707 17 H 4.742980 4.614926 3.500697 2.130804 2.769545 18 H 4.487683 3.500633 2.131064 2.800035 4.271045 19 H 3.966908 2.771478 2.132327 3.497094 4.629555 6 7 8 9 10 6 C 0.000000 7 H 2.156968 0.000000 8 H 3.364071 2.461182 0.000000 9 C 4.121558 4.259495 2.663635 0.000000 10 C 3.575159 5.080422 4.661771 3.027240 0.000000 11 H 2.219408 4.343835 4.851854 4.688549 2.694215 12 H 1.079481 2.601301 4.322775 5.097299 4.230995 13 S 3.030007 3.483940 2.486412 3.678782 4.238076 14 O 2.376498 3.848997 3.674428 4.168659 3.420315 15 O 4.267561 4.701027 3.022819 3.520131 4.388064 16 H 4.466552 5.703304 4.988077 2.823056 1.082082 17 H 3.943099 5.728392 5.587678 4.107576 1.081022 18 H 4.811927 5.197323 3.744088 1.080728 2.819371 19 H 4.766232 4.427459 2.481609 1.079993 4.106921 11 12 13 14 15 11 H 0.000000 12 H 2.502690 0.000000 13 S 3.580876 3.992215 0.000000 14 O 2.012877 3.153104 1.701994 0.000000 15 O 4.406461 5.283147 1.456168 2.613983 0.000000 16 H 3.776100 5.159284 4.892609 4.331478 4.804623 17 H 2.502550 4.391582 4.864599 3.717571 5.082671 18 H 5.013262 5.724362 4.521648 4.774300 4.204175 19 H 5.613876 5.749686 4.025267 4.863744 3.775310 16 17 18 19 16 H 0.000000 17 H 1.804222 0.000000 18 H 2.243614 3.856797 0.000000 19 H 3.858673 5.186993 1.801395 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): 1.3576094 1.1251470 0.9672514 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 352.8825040065 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.chk" B after Tr= 0.000901 0.000048 0.000588 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) = -0.323432169283E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 0.000048973 -0.000064659 -0.000012734 2 6 -0.000000971 -0.000053267 -0.000031078 3 6 0.000095494 -0.000227224 0.000067001 4 6 0.000092278 -0.000109221 -0.000090563 5 6 -0.000048766 -0.000050486 -0.000033049 6 6 0.000051369 -0.000072920 -0.000034694 7 1 0.000012035 -0.000014214 -0.000013288 8 1 -0.000000410 -0.000004374 -0.000004243 9 6 0.000102425 0.000251252 0.000107206 10 6 -0.000052154 0.000032018 0.000110736 11 1 -0.000009851 -0.000010463 0.000000147 12 1 0.000006549 -0.000019024 -0.000004814 13 16 -0.000144771 -0.000099409 0.000004660 14 8 -0.000065079 0.000058244 0.000045348 15 8 -0.000087522 0.000264957 -0.000145490 16 1 -0.000023710 0.000040513 0.000010144 17 1 -0.000001701 0.000000285 0.000010931 18 1 -0.000000121 0.000034303 0.000021479 19 1 0.000025933 0.000043689 -0.000007700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264957 RMS 0.000080373 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 = 0.104341391 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 = 0.30108 NET REACTION COORDINATE UP TO THIS POINT = 6.08718 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001275 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 -0.170212 1.276737 1.604930 2 6 0 -0.209405 -0.097142 1.488614 3 6 0 0.824506 -0.801951 0.699073 4 6 0 1.468652 0.003487 -0.372242 5 6 0 0.975550 1.399177 -0.506377 6 6 0 0.446228 2.054428 0.590601 7 1 0 -0.710822 1.784550 2.404425 8 1 0 -0.767311 -0.702485 2.203929 9 6 0 1.164025 -2.070438 0.973835 10 6 0 2.452114 -0.449631 -1.162349 11 1 0 1.259880 1.942975 -1.408683 12 1 0 0.363894 3.136101 0.613474 13 16 0 -1.575636 -0.126244 -0.427499 14 8 0 -0.766053 0.805963 -1.205512 15 8 0 -1.837999 -1.513897 -0.615143 16 1 0 2.866732 -1.445456 -1.087123 17 1 0 2.910556 0.142155 -1.941680 18 1 0 1.924990 -2.616335 0.436389 19 1 0 0.695667 -2.654655 1.752272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379350 0.000000 3 C 2.476082 1.479562 0.000000 4 C 2.866400 2.507745 1.487068 0.000000 5 C 2.405282 2.760992 2.514138 1.486302 0.000000 6 C 1.419036 2.421886 2.883359 2.485715 1.383075 7 H 1.090562 2.151950 3.457664 3.953754 3.386020 8 H 2.152358 1.090585 2.192799 3.483473 3.847117 9 C 3.658148 2.458700 1.341576 2.491161 3.776874 10 C 4.185065 3.773001 2.497625 1.340441 2.455327 11 H 3.401602 3.836040 3.488094 2.208938 1.091199 12 H 2.173819 3.398294 3.965822 3.464881 2.155248 13 S 2.841538 2.353492 2.736134 3.047552 2.973496 14 O 2.911226 2.895474 2.956807 2.516389 1.968215 15 O 3.936733 3.014184 3.053352 3.646285 4.051405 16 H 4.886769 4.232610 2.788419 2.136613 3.464934 17 H 4.832892 4.643096 3.495213 2.135755 2.717434 18 H 4.572895 3.465422 2.138237 2.779495 4.232562 19 H 4.028312 2.725719 2.135027 3.489525 4.649020 6 7 8 9 10 6 C 0.000000 7 H 2.168307 0.000000 8 H 3.417027 2.495743 0.000000 9 C 4.204357 4.519133 2.667299 0.000000 10 C 3.656053 5.264751 4.664811 2.974806 0.000000 11 H 2.161386 4.295178 4.915173 4.668303 2.684523 12 H 1.085044 2.487813 4.306265 5.279973 4.513501 13 S 3.143214 3.524036 2.812447 3.639968 4.106988 14 O 2.500862 3.740632 3.728231 4.092485 3.454703 15 O 4.405049 4.611731 3.122807 3.441908 4.453893 16 H 4.574143 5.951700 4.958759 2.745426 1.081311 17 H 4.017729 5.890710 5.605907 4.055387 1.080619 18 H 4.901688 5.494402 3.746399 1.079778 2.743798 19 H 4.856661 4.702133 2.480981 1.080108 4.054905 11 12 13 14 15 11 H 0.000000 12 H 2.513058 0.000000 13 S 3.644796 3.935517 0.000000 14 O 2.332054 3.164654 1.459363 0.000000 15 O 4.709195 5.289642 1.424649 2.622853 0.000000 16 H 3.763886 5.490619 4.680818 4.275515 4.728841 17 H 2.500354 4.688071 4.742436 3.807891 5.201056 18 H 4.963261 5.963128 4.381922 4.652921 4.059701 19 H 5.607867 5.910989 4.037708 4.781317 3.650403 16 17 18 19 16 H 0.000000 17 H 1.803523 0.000000 18 H 2.139842 3.773038 0.000000 19 H 3.773307 5.135480 1.801180 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): 1.2930973 1.0958528 0.9333939 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 349.2217704074 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.chk" B after Tr= -0.010005 0.000687 -0.005709 Rot= 1.000000 -0.000135 -0.000191 -0.000393 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) = 0.917721848958E-02 A.U. after 19 cycles NFock= 18 Conv=0.47D-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=2.84D-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 -0.000118917 0.000060558 0.000392317 2 6 0.002213764 -0.000037277 0.002511624 3 6 0.000184104 0.000201078 0.000167670 4 6 0.000426327 0.000418923 0.000257824 5 6 0.004090468 0.001282373 0.001778426 6 6 0.000348303 0.000395431 0.000041969 7 1 -0.000107070 0.000003744 -0.000158691 8 1 0.000142359 -0.000000853 0.000144227 9 6 -0.000131121 0.000054498 -0.000196721 10 6 -0.000223619 -0.000200499 -0.000054861 11 1 0.000376156 0.000113037 0.000152517 12 1 -0.000175031 -0.000069074 -0.000054538 13 16 -0.002286634 -0.001007256 -0.002717116 14 8 -0.004015215 -0.000935660 -0.002282773 15 8 -0.000599785 -0.000219741 0.000129334 16 1 -0.000115270 -0.000046692 -0.000090505 17 1 0.000031639 -0.000006418 0.000038069 18 1 -0.000055500 -0.000014876 -0.000063670 19 1 0.000015043 0.000008704 0.000004897 ------------------------------------------------------------------- Cartesian Forces: Max 0.004090468 RMS 0.001111863 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 = 0.000007296 at pt 17 Maximum DWI gradient std dev = 0.042552604 at pt 20 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 = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.30501 # 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 -0.171218 1.274454 1.607557 2 6 0 -0.196130 -0.094904 1.503666 3 6 0 0.826009 -0.800625 0.700065 4 6 0 1.470947 0.005755 -0.370277 5 6 0 0.999119 1.408225 -0.493784 6 6 0 0.449439 2.055880 0.588460 7 1 0 -0.721208 1.787390 2.397164 8 1 0 -0.758288 -0.702869 2.213504 9 6 0 1.163354 -2.070378 0.972528 10 6 0 2.451063 -0.451091 -1.162979 11 1 0 1.281774 1.948877 -1.398074 12 1 0 0.351054 3.136612 0.610104 13 16 0 -1.580290 -0.127774 -0.434095 14 8 0 -0.784769 0.800650 -1.214779 15 8 0 -1.840780 -1.515194 -0.614587 16 1 0 2.859015 -1.449826 -1.093307 17 1 0 2.912730 0.141455 -1.939825 18 1 0 1.921144 -2.617602 0.431651 19 1 0 0.696507 -2.654353 1.752153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373519 0.000000 3 C 2.474663 1.479387 0.000000 4 C 2.866729 2.510167 1.487221 0.000000 5 C 2.408986 2.770887 2.516796 1.484856 0.000000 6 C 1.426324 2.424918 2.883380 2.483076 1.375811 7 H 1.090446 2.148738 3.460036 3.954554 3.385390 8 H 2.149798 1.090649 2.193184 3.485336 3.856761 9 C 3.656807 2.456176 1.341756 2.491600 3.778587 10 C 4.186853 3.774320 2.496779 1.340788 2.452146 11 H 3.405855 3.844649 3.488505 2.206326 1.090843 12 H 2.176078 3.397139 3.966801 3.466638 2.150786 13 S 2.849574 2.381575 2.743961 3.054825 3.002700 14 O 2.926861 2.922064 2.970743 2.536395 2.017730 15 O 3.937956 3.034649 3.057888 3.652466 4.077499 16 H 4.888628 4.232493 2.787608 2.137340 3.462239 17 H 4.835116 4.645267 3.494416 2.135564 2.712499 18 H 4.572618 3.463535 2.138404 2.779886 4.232475 19 H 4.026087 2.722008 2.135408 3.490078 4.651918 6 7 8 9 10 6 C 0.000000 7 H 2.171154 0.000000 8 H 3.421998 2.497298 0.000000 9 C 4.205138 4.523664 2.665109 0.000000 10 C 3.654988 5.267706 4.665187 2.973328 0.000000 11 H 2.156513 4.294397 4.923120 4.667782 2.679991 12 H 1.085417 2.482685 4.306176 5.282417 4.519455 13 S 3.151787 3.524472 2.831290 3.644157 4.109455 14 O 2.520028 3.744840 3.743581 4.101499 3.469892 15 O 4.409648 4.607727 3.135245 3.442671 4.455667 16 H 4.574317 5.956590 4.957604 2.743725 1.081088 17 H 4.015601 5.892715 5.607086 4.053928 1.080619 18 H 4.902238 5.499929 3.744404 1.079930 2.741793 19 H 4.858139 4.706914 2.477411 1.080180 4.053496 11 12 13 14 15 11 H 0.000000 12 H 2.511918 0.000000 13 S 3.665126 3.934038 0.000000 14 O 2.371206 3.174431 1.450619 0.000000 15 O 4.729057 5.286143 1.423154 2.615057 0.000000 16 H 3.759223 5.497900 4.678656 4.284456 4.724565 17 H 2.494051 4.694177 4.746256 3.825145 5.205440 18 H 4.960788 5.967245 4.382785 4.660166 4.057338 19 H 5.608582 5.912604 4.043153 4.788937 3.651981 16 17 18 19 16 H 0.000000 17 H 1.803235 0.000000 18 H 2.137475 3.770881 0.000000 19 H 3.771468 5.134092 1.801336 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): 1.2900359 1.0893910 0.9297372 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 348.8258033683 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.chk" B after Tr= -0.000010 0.000031 -0.000003 Rot= 1.000000 -0.000009 0.000028 0.000007 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) = 0.827900761169E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 -0.000167896 -0.000110733 0.000586638 2 6 0.003546719 0.000277805 0.003934920 3 6 0.000456769 0.000384785 0.000372067 4 6 0.000789902 0.000662768 0.000567107 5 6 0.006248653 0.002117247 0.003074365 6 6 0.000614503 0.000481665 -0.000073330 7 1 -0.000193875 0.000033157 -0.000194300 8 1 0.000244548 -0.000004381 0.000249683 9 6 -0.000189781 0.000031746 -0.000381864 10 6 -0.000336443 -0.000402895 -0.000157137 11 1 0.000584629 0.000175605 0.000251247 12 1 -0.000264061 -0.000050077 -0.000076390 13 16 -0.003616937 -0.001431241 -0.004566038 14 8 -0.006453906 -0.001536903 -0.003599400 15 8 -0.001038540 -0.000500978 0.000231479 16 1 -0.000196710 -0.000087379 -0.000151469 17 1 0.000051752 -0.000020735 0.000049457 18 1 -0.000101329 -0.000028919 -0.000113547 19 1 0.000022002 0.000009462 -0.000003486 ------------------------------------------------------------------- Cartesian Forces: Max 0.006453906 RMS 0.001775208 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 = 0.025581443 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 = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.61002 # 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 -0.172081 1.272927 1.610065 2 6 0 -0.182686 -0.092783 1.518448 3 6 0 0.828139 -0.799042 0.701609 4 6 0 1.474010 0.008207 -0.367764 5 6 0 1.022114 1.416691 -0.481385 6 6 0 0.452287 2.057434 0.587124 7 1 0 -0.730870 1.790003 2.390600 8 1 0 -0.747169 -0.702865 2.224709 9 6 0 1.162669 -2.070392 0.970963 10 6 0 2.449908 -0.452793 -1.163768 11 1 0 1.306602 1.955737 -1.385802 12 1 0 0.339486 3.137153 0.607078 13 16 0 -1.585367 -0.129600 -0.440771 14 8 0 -0.803168 0.796165 -1.224840 15 8 0 -1.843864 -1.516920 -0.613901 16 1 0 2.850267 -1.454799 -1.100247 17 1 0 2.915042 0.140372 -1.938073 18 1 0 1.916598 -2.619199 0.426061 19 1 0 0.697353 -2.654161 1.751745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368821 0.000000 3 C 2.473618 1.479119 0.000000 4 C 2.867218 2.512496 1.487400 0.000000 5 C 2.412661 2.780178 2.519241 1.483559 0.000000 6 C 1.432374 2.427754 2.883371 2.480940 1.370025 7 H 1.090343 2.146169 3.462131 3.955359 3.385353 8 H 2.147618 1.090709 2.193326 3.487144 3.865983 9 C 3.656199 2.453703 1.341936 2.491926 3.780055 10 C 4.188924 3.775505 2.495928 1.341089 2.449328 11 H 3.409979 3.853451 3.489272 2.203929 1.090631 12 H 2.177849 3.396432 3.967537 3.468108 2.147260 13 S 2.858389 2.409857 2.752853 3.063350 3.031769 14 O 2.943172 2.949722 2.986144 2.557537 2.066261 15 O 3.940068 3.055257 3.063579 3.659902 4.103348 16 H 4.890896 4.232192 2.786701 2.137990 3.459854 17 H 4.837592 4.647345 3.493650 2.135395 2.708155 18 H 4.573082 3.461658 2.138607 2.780162 4.232252 19 H 4.024675 2.718373 2.135733 3.490518 4.654479 6 7 8 9 10 6 C 0.000000 7 H 2.173454 0.000000 8 H 3.426314 2.498435 0.000000 9 C 4.206058 4.528081 2.662610 0.000000 10 C 3.654771 5.270770 4.665363 2.971647 0.000000 11 H 2.152356 4.294179 4.931727 4.667417 2.675344 12 H 1.085779 2.478189 4.306191 5.284749 4.525206 13 S 3.160968 3.525862 2.852366 3.648475 4.112253 14 O 2.539720 3.750246 3.761597 4.111352 3.485130 15 O 4.414836 4.604511 3.150100 3.443452 4.457712 16 H 4.575294 5.961484 4.956035 2.741688 1.080897 17 H 4.014587 5.895029 5.608172 4.052257 1.080622 18 H 4.903166 5.505412 3.742075 1.080053 2.739578 19 H 4.859581 4.711534 2.473439 1.080243 4.051874 11 12 13 14 15 11 H 0.000000 12 H 2.510504 0.000000 13 S 3.688523 3.933793 0.000000 14 O 2.412809 3.184621 1.443482 0.000000 15 O 4.751907 5.283768 1.421778 2.608957 0.000000 16 H 3.754491 5.504999 4.676100 4.293012 4.719666 17 H 2.487495 4.700211 4.750630 3.842376 5.210301 18 H 4.958324 5.971234 4.383293 4.667687 4.054332 19 H 5.609505 5.914191 4.048622 4.797538 3.653406 16 17 18 19 16 H 0.000000 17 H 1.802976 0.000000 18 H 2.134755 3.768455 0.000000 19 H 3.769266 5.132477 1.801449 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): 1.2867012 1.0826348 0.9257968 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 348.4040235793 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = 0.707806197522E-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=8.06D-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 -0.000178908 -0.000042738 0.000679067 2 6 0.004267447 0.000444213 0.004576384 3 6 0.000787398 0.000548610 0.000632153 4 6 0.001189216 0.000827090 0.000879951 5 6 0.007169404 0.002407787 0.003707153 6 6 0.000674631 0.000560952 0.000026382 7 1 -0.000219945 0.000042511 -0.000192953 8 1 0.000344182 0.000005018 0.000337059 9 6 -0.000224647 -0.000003707 -0.000552617 10 6 -0.000419242 -0.000577469 -0.000255287 11 1 0.000750908 0.000220970 0.000349212 12 1 -0.000276450 -0.000037316 -0.000078530 13 16 -0.004608441 -0.001853585 -0.005561725 14 8 -0.007567895 -0.001533175 -0.004558080 15 8 -0.001373013 -0.000812973 0.000335192 16 1 -0.000261749 -0.000120975 -0.000199503 17 1 0.000063761 -0.000037883 0.000051074 18 1 -0.000141258 -0.000043305 -0.000159204 19 1 0.000024600 0.000005975 -0.000015728 ------------------------------------------------------------------- Cartesian Forces: Max 0.007567895 RMS 0.002121995 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 = 0.000003917 at pt 33 Maximum DWI gradient std dev = 0.014406249 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 0.91505 # 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 -0.172820 1.272126 1.612464 2 6 0 -0.169108 -0.090663 1.532834 3 6 0 0.831053 -0.797165 0.703810 4 6 0 1.477952 0.010831 -0.364609 5 6 0 1.044290 1.424523 -0.469132 6 6 0 0.454766 2.059089 0.586556 7 1 0 -0.739685 1.792369 2.384890 8 1 0 -0.733867 -0.702394 2.237513 9 6 0 1.161964 -2.070513 0.969080 10 6 0 2.448635 -0.454779 -1.164752 11 1 0 1.334198 1.963449 -1.371763 12 1 0 0.329441 3.137785 0.604496 13 16 0 -1.590862 -0.131704 -0.447570 14 8 0 -0.821188 0.792530 -1.235639 15 8 0 -1.847277 -1.519111 -0.613048 16 1 0 2.840444 -1.460402 -1.107946 17 1 0 2.917363 0.138773 -1.936592 18 1 0 1.911292 -2.621145 0.419501 19 1 0 0.698110 -2.654184 1.750880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365119 0.000000 3 C 2.472929 1.478765 0.000000 4 C 2.867879 2.514637 1.487567 0.000000 5 C 2.416118 2.788547 2.521341 1.482401 0.000000 6 C 1.437241 2.430246 2.883319 2.479312 1.365537 7 H 1.090243 2.144147 3.463947 3.956202 3.385753 8 H 2.145738 1.090752 2.193217 3.488821 3.874474 9 C 3.656341 2.451403 1.342120 2.492101 3.781214 10 C 4.191319 3.776523 2.495060 1.341360 2.447008 11 H 3.413890 3.862123 3.490294 2.201759 1.090519 12 H 2.179208 3.396063 3.968036 3.469306 2.144517 13 S 2.867983 2.438251 2.763003 3.073243 3.060447 14 O 2.960082 2.978201 3.003080 2.579882 2.113518 15 O 3.943060 3.075959 3.070630 3.668732 4.128783 16 H 4.893577 4.231703 2.785677 2.138565 3.457895 17 H 4.840405 4.649286 3.492906 2.135276 2.704624 18 H 4.574303 3.459901 2.138844 2.780271 4.231877 19 H 4.024126 2.715004 2.136012 3.490810 4.656623 6 7 8 9 10 6 C 0.000000 7 H 2.175284 0.000000 8 H 3.429913 2.499119 0.000000 9 C 4.207145 4.532399 2.659858 0.000000 10 C 3.655424 5.273995 4.665302 2.969740 0.000000 11 H 2.148851 4.294497 4.940698 4.667126 2.670703 12 H 1.086100 2.474466 4.306315 5.287001 4.530754 13 S 3.170739 3.528369 2.875726 3.652934 4.115370 14 O 2.559810 3.756934 3.782223 4.121976 3.500364 15 O 4.420630 4.602205 3.167397 3.444227 4.460049 16 H 4.577075 5.966385 4.954026 2.739265 1.080749 17 H 4.014757 5.897762 5.609117 4.050346 1.080624 18 H 4.904484 5.510857 3.739471 1.080151 2.737103 19 H 4.861050 4.716042 2.469180 1.080297 4.050016 11 12 13 14 15 11 H 0.000000 12 H 2.508825 0.000000 13 S 3.714806 3.934967 0.000000 14 O 2.456680 3.195351 1.437936 0.000000 15 O 4.777621 5.282726 1.420574 2.604642 0.000000 16 H 3.749818 5.511888 4.673116 4.301111 4.714138 17 H 2.480904 4.706224 4.755464 3.859469 5.215567 18 H 4.955821 5.975094 4.383402 4.675373 4.050614 19 H 5.610530 5.915827 4.054069 4.807015 3.654522 16 17 18 19 16 H 0.000000 17 H 1.802756 0.000000 18 H 2.131605 3.765700 0.000000 19 H 3.766643 5.130608 1.801520 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): 1.2831156 1.0756189 0.9215791 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 347.9583290892 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = 0.573666348532E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 -0.000165051 0.000072784 0.000700224 2 6 0.004551363 0.000574815 0.004709185 3 6 0.001108821 0.000672554 0.000885236 4 6 0.001541109 0.000916143 0.001147871 5 6 0.007279554 0.002405432 0.003955915 6 6 0.000653861 0.000593459 0.000161210 7 1 -0.000215869 0.000043632 -0.000171790 8 1 0.000418553 0.000018852 0.000395077 9 6 -0.000242452 -0.000042293 -0.000693783 10 6 -0.000479471 -0.000708606 -0.000339289 11 1 0.000847711 0.000243635 0.000425632 12 1 -0.000251257 -0.000023768 -0.000070093 13 16 -0.005165608 -0.002125565 -0.006061148 14 8 -0.007893375 -0.001332777 -0.005062085 15 8 -0.001597429 -0.001057884 0.000429470 16 1 -0.000305976 -0.000139777 -0.000228809 17 1 0.000064586 -0.000056266 0.000042681 18 1 -0.000170676 -0.000052886 -0.000193586 19 1 0.000021606 -0.000001484 -0.000031919 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893375 RMS 0.002257726 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 = 0.000002581 at pt 45 Maximum DWI gradient std dev = 0.009820242 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.22011 # 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 -0.173441 1.271921 1.614764 2 6 0 -0.155476 -0.088442 1.546754 3 6 0 0.834767 -0.795011 0.706670 4 6 0 1.482741 0.013596 -0.360824 5 6 0 1.065537 1.431758 -0.456971 6 6 0 0.456957 2.060816 0.586620 7 1 0 -0.747688 1.794513 2.379989 8 1 0 -0.718714 -0.701448 2.251597 9 6 0 1.161231 -2.070740 0.966887 10 6 0 2.447230 -0.457017 -1.165932 11 1 0 1.363837 1.971755 -1.356174 12 1 0 0.320881 3.138528 0.602359 13 16 0 -1.596675 -0.134029 -0.454540 14 8 0 -0.838865 0.789586 -1.246945 15 8 0 -1.850998 -1.521685 -0.612015 16 1 0 2.829719 -1.466474 -1.116218 17 1 0 2.919487 0.136611 -1.935554 18 1 0 1.905334 -2.623352 0.412063 19 1 0 0.698661 -2.654501 1.749440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362180 0.000000 3 C 2.472514 1.478365 0.000000 4 C 2.868670 2.516549 1.487702 0.000000 5 C 2.419236 2.795853 2.523056 1.481379 0.000000 6 C 1.441124 2.432333 2.883211 2.478103 1.362045 7 H 1.090152 2.142548 3.465515 3.957086 3.386402 8 H 2.144076 1.090787 2.192911 3.490335 3.882069 9 C 3.657113 2.449381 1.342302 2.492116 3.782065 10 C 4.193973 3.777379 2.494175 1.341609 2.445234 11 H 3.417523 3.870364 3.491452 2.199828 1.090480 12 H 2.180262 3.395900 3.968336 3.470279 2.142372 13 S 2.878248 2.466640 2.774386 3.084377 3.088539 14 O 2.977384 3.007110 3.021358 2.603310 2.159442 15 O 3.946767 3.096654 3.079013 3.678859 4.153678 16 H 4.896534 4.231050 2.784532 2.139061 3.456399 17 H 4.843541 4.651077 3.492180 2.135216 2.701989 18 H 4.576128 3.458357 2.139097 2.780186 4.231358 19 H 4.024362 2.712064 2.136258 3.490951 4.658364 6 7 8 9 10 6 C 0.000000 7 H 2.176754 0.000000 8 H 3.432850 2.499429 0.000000 9 C 4.208368 4.536629 2.656998 0.000000 10 C 3.656790 5.277352 4.665024 2.967627 0.000000 11 H 2.145882 4.295214 4.949651 4.666843 2.666246 12 H 1.086383 2.471474 4.306526 5.289191 4.536095 13 S 3.181001 3.531941 2.901027 3.657506 4.118685 14 O 2.580143 3.764683 3.804920 4.133147 3.515537 15 O 4.426928 4.600711 3.186711 3.444985 4.462634 16 H 4.579458 5.971210 4.951649 2.736479 1.080636 17 H 4.015966 5.900908 5.609910 4.048213 1.080620 18 H 4.906088 5.516229 3.736741 1.080231 2.734360 19 H 4.862591 4.720512 2.464859 1.080342 4.047940 11 12 13 14 15 11 H 0.000000 12 H 2.506984 0.000000 13 S 3.743248 3.937472 0.000000 14 O 2.502269 3.206628 1.433613 0.000000 15 O 4.805524 5.282930 1.419530 2.601831 0.000000 16 H 3.745372 5.518499 4.669710 4.308760 4.708119 17 H 2.474567 4.712246 4.760501 3.876309 5.221038 18 H 4.953270 5.978793 4.383126 4.683063 4.046287 19 H 5.611554 5.917575 4.059418 4.817058 3.655203 16 17 18 19 16 H 0.000000 17 H 1.802568 0.000000 18 H 2.128027 3.762607 0.000000 19 H 3.763617 5.128504 1.801557 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): 1.2793717 1.0684233 0.9171391 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 347.4963378658 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = 0.435755445193E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=7.98D-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 -0.000136680 0.000184178 0.000682517 2 6 0.004557088 0.000672734 0.004553153 3 6 0.001381351 0.000752806 0.001099371 4 6 0.001812166 0.000948296 0.001350724 5 6 0.006955204 0.002257408 0.003971202 6 6 0.000606090 0.000596068 0.000285075 7 1 -0.000197838 0.000040776 -0.000145129 8 1 0.000463721 0.000033553 0.000423107 9 6 -0.000251110 -0.000075573 -0.000796935 10 6 -0.000524599 -0.000788268 -0.000402785 11 1 0.000881974 0.000246194 0.000476890 12 1 -0.000211992 -0.000012074 -0.000057709 13 16 -0.005383872 -0.002267490 -0.006250830 14 8 -0.007773722 -0.001091032 -0.005218491 15 8 -0.001728952 -0.001211354 0.000508372 16 1 -0.000329784 -0.000145801 -0.000240928 17 1 0.000055684 -0.000072595 0.000027204 18 1 -0.000188599 -0.000056816 -0.000215055 19 1 0.000013867 -0.000011013 -0.000049754 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773722 RMS 0.002265662 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= -0.0004323086 Current lowest Hessian eigenvalue = 0.0000523105 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001595 at pt 45 Maximum DWI gradient std dev = 0.007487927 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52518 # 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 -0.173943 1.272187 1.616982 2 6 0 -0.141853 -0.086069 1.560185 3 6 0 0.839258 -0.792615 0.710160 4 6 0 1.488309 0.016470 -0.356449 5 6 0 1.085860 1.438457 -0.444863 6 6 0 0.458949 2.062597 0.587196 7 1 0 -0.754966 1.796467 2.375789 8 1 0 -0.702126 -0.700044 2.266592 9 6 0 1.160465 -2.071065 0.964411 10 6 0 2.445680 -0.459451 -1.167297 11 1 0 1.394766 1.980390 -1.339318 12 1 0 0.313664 3.139388 0.600631 13 16 0 -1.602721 -0.136531 -0.461710 14 8 0 -0.856250 0.787180 -1.258572 15 8 0 -1.854999 -1.524550 -0.610801 16 1 0 2.818306 -1.472832 -1.124864 17 1 0 2.921211 0.133903 -1.935100 18 1 0 1.898860 -2.625718 0.403899 19 1 0 0.698894 -2.655164 1.747349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359821 0.000000 3 C 2.472308 1.477947 0.000000 4 C 2.869554 2.518219 1.487798 0.000000 5 C 2.421973 2.802084 2.524396 1.480483 0.000000 6 C 1.444216 2.434016 2.883052 2.477233 1.359307 7 H 1.090067 2.141275 3.466874 3.958004 3.387166 8 H 2.142584 1.090818 2.192468 3.491668 3.888711 9 C 3.658391 2.447690 1.342480 2.491978 3.782640 10 C 4.196809 3.778081 2.493278 1.341840 2.443987 11 H 3.420834 3.877959 3.492636 2.198128 1.090488 12 H 2.181093 3.395852 3.968488 3.471082 2.140681 13 S 2.889092 2.494943 2.786931 3.096605 3.115982 14 O 2.994927 3.036168 3.040790 2.627694 2.204104 15 O 3.951039 3.117256 3.088639 3.690143 4.177990 16 H 4.899633 4.230264 2.783278 2.139479 3.455340 17 H 4.846953 4.652715 3.491470 2.135213 2.700218 18 H 4.578400 3.457069 2.139350 2.779899 4.230707 19 H 4.025286 2.709638 2.136481 3.490956 4.659750 6 7 8 9 10 6 C 0.000000 7 H 2.177954 0.000000 8 H 3.435208 2.499456 0.000000 9 C 4.209700 4.540778 2.654171 0.000000 10 C 3.658698 5.280792 4.664565 2.965343 0.000000 11 H 2.143354 4.296184 4.958253 4.666514 2.662111 12 H 1.086631 2.469128 4.306796 5.291335 4.541223 13 S 3.191685 3.536463 2.927841 3.662163 4.122097 14 O 2.600635 3.773262 3.829148 4.144678 3.530603 15 O 4.433642 4.599886 3.207542 3.445721 4.465419 16 H 4.582245 5.975881 4.949002 2.733384 1.080552 17 H 4.018030 5.904419 5.610549 4.045896 1.080611 18 H 4.907875 5.521491 3.734030 1.080297 2.731370 19 H 4.864237 4.725004 2.460685 1.080376 4.045687 11 12 13 14 15 11 H 0.000000 12 H 2.505087 0.000000 13 S 3.773126 3.941160 0.000000 14 O 2.548988 3.218419 1.430193 0.000000 15 O 4.834906 5.284221 1.418616 2.600231 0.000000 16 H 3.741283 5.524775 4.665935 4.316004 4.701778 17 H 2.468705 4.718281 4.765498 3.892772 5.226511 18 H 4.950672 5.982307 4.382511 4.690662 4.041491 19 H 5.612497 5.919476 4.064589 4.827397 3.655343 16 17 18 19 16 H 0.000000 17 H 1.802407 0.000000 18 H 2.124062 3.759205 0.000000 19 H 3.760242 5.126209 1.801567 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): 1.2755482 1.0611094 0.9125251 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 347.0243282935 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = 0.300122028216E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 -0.000098758 0.000267058 0.000646402 2 6 0.004396720 0.000739356 0.004253528 3 6 0.001585552 0.000791211 0.001259204 4 6 0.001993869 0.000940109 0.001484358 5 6 0.006437724 0.002053853 0.003853792 6 6 0.000562868 0.000579884 0.000379104 7 1 -0.000175494 0.000036348 -0.000120098 8 1 0.000482016 0.000046621 0.000426464 9 6 -0.000254951 -0.000098635 -0.000858738 10 6 -0.000557568 -0.000816597 -0.000443588 11 1 0.000868819 0.000234578 0.000503708 12 1 -0.000171607 -0.000003070 -0.000045284 13 16 -0.005366399 -0.002310871 -0.006242362 14 8 -0.007426327 -0.000876667 -0.005142198 15 8 -0.001787324 -0.001280593 0.000567807 16 1 -0.000336331 -0.000141813 -0.000239511 17 1 0.000040148 -0.000084509 0.000008427 18 1 -0.000196062 -0.000055741 -0.000224239 19 1 0.000003105 -0.000020522 -0.000066775 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426327 RMS 0.002200609 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 = 0.000000935 at pt 45 Maximum DWI gradient std dev = 0.005973863 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.83027 # 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 -0.174309 1.272814 1.619133 2 6 0 -0.128293 -0.083531 1.573132 3 6 0 0.844463 -0.790021 0.714228 4 6 0 1.494568 0.019422 -0.351545 5 6 0 1.105336 1.444693 -0.432789 6 6 0 0.460843 2.064417 0.588188 7 1 0 -0.761624 1.798258 2.372157 8 1 0 -0.684522 -0.698220 2.282151 9 6 0 1.159657 -2.071472 0.961700 10 6 0 2.443980 -0.462005 -1.168827 11 1 0 1.426324 1.989131 -1.321494 12 1 0 0.307614 3.140353 0.599262 13 16 0 -1.608937 -0.139177 -0.469085 14 8 0 -0.873404 0.785171 -1.270393 15 8 0 -1.859249 -1.527627 -0.609415 16 1 0 2.806424 -1.479288 -1.133698 17 1 0 2.922371 0.130724 -1.935312 18 1 0 1.892018 -2.628144 0.395194 19 1 0 0.698716 -2.656187 1.744585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357905 0.000000 3 C 2.472255 1.477532 0.000000 4 C 2.870491 2.519654 1.487853 0.000000 5 C 2.424339 2.807316 2.525401 1.479696 0.000000 6 C 1.446686 2.435339 2.882858 2.476629 1.357138 7 H 1.089988 2.140251 3.468059 3.958940 3.387959 8 H 2.141234 1.090845 2.191941 3.492821 3.894427 9 C 3.660046 2.446339 1.342648 2.491709 3.782983 10 C 4.199734 3.778647 2.492378 1.342053 2.443199 11 H 3.423803 3.884793 3.493768 2.196637 1.090524 12 H 2.181763 3.395860 3.968535 3.471758 2.139335 13 S 2.900436 2.523104 2.800536 3.109777 3.142808 14 O 3.012623 3.065203 3.061213 2.652913 2.247658 15 O 3.955745 3.137696 3.099379 3.702424 4.201743 16 H 4.902746 4.229377 2.781944 2.139827 3.454654 17 H 4.850555 4.654206 3.490779 2.135258 2.699205 18 H 4.580962 3.456046 2.139591 2.779423 4.229944 19 H 4.026780 2.707748 2.136691 3.490848 4.660848 6 7 8 9 10 6 C 0.000000 7 H 2.178947 0.000000 8 H 3.437082 2.499289 0.000000 9 C 4.211108 4.544834 2.651492 0.000000 10 C 3.660976 5.284246 4.663966 2.962940 0.000000 11 H 2.141193 4.297279 4.966265 4.666110 2.658383 12 H 1.086849 2.467315 4.307097 5.293435 4.546118 13 S 3.202755 3.541786 2.955736 3.666882 4.125530 14 O 2.621261 3.782461 3.854439 4.156439 3.545533 15 O 4.440704 4.599571 3.229405 3.446442 4.468363 16 H 4.585247 5.980325 4.946190 2.730058 1.080492 17 H 4.020739 5.908195 5.611045 4.043452 1.080594 18 H 4.909749 5.526593 3.731458 1.080355 2.728183 19 H 4.865998 4.729536 2.456819 1.080401 4.043309 11 12 13 14 15 11 H 0.000000 12 H 2.503224 0.000000 13 S 3.803828 3.945865 0.000000 14 O 2.596321 3.230681 1.427418 0.000000 15 O 4.865144 5.286419 1.417795 2.599579 0.000000 16 H 3.737629 5.530668 4.661869 4.322915 4.695286 17 H 2.463454 4.724287 4.770264 3.908750 5.231827 18 H 4.948042 5.985611 4.381624 4.698134 4.036382 19 H 5.613308 5.921537 4.069513 4.837830 3.654880 16 17 18 19 16 H 0.000000 17 H 1.802267 0.000000 18 H 2.119792 3.755561 0.000000 19 H 3.756599 5.123783 1.801558 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): 1.2717092 1.0537182 0.9077761 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 346.5470074980 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = 0.170138395811E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 -0.000053154 0.000317206 0.000602743 2 6 0.004143897 0.000775320 0.003895797 3 6 0.001717216 0.000794051 0.001361797 4 6 0.002092880 0.000905256 0.001554874 5 6 0.005863308 0.001841132 0.003664216 6 6 0.000537232 0.000551953 0.000443216 7 1 -0.000153113 0.000031416 -0.000099354 8 1 0.000479109 0.000056810 0.000412434 9 6 -0.000255579 -0.000109548 -0.000880400 10 6 -0.000578510 -0.000799402 -0.000462492 11 1 0.000824921 0.000214996 0.000509846 12 1 -0.000135325 0.000003114 -0.000034358 13 16 -0.005202534 -0.002286866 -0.006100730 14 8 -0.006977059 -0.000708039 -0.004930863 15 8 -0.001791143 -0.001286116 0.000606211 16 1 -0.000329899 -0.000130979 -0.000228967 17 1 0.000021614 -0.000090837 -0.000010058 18 1 -0.000195137 -0.000051146 -0.000223119 19 1 -0.000008724 -0.000028322 -0.000080794 ------------------------------------------------------------------- Cartesian Forces: Max 0.006977059 RMS 0.002096195 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 = 0.005108494 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.13537 # 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 -0.174513 1.273707 1.621234 2 6 0 -0.114840 -0.080841 1.585619 3 6 0 0.850299 -0.787279 0.718805 4 6 0 1.501419 0.022427 -0.346179 5 6 0 1.124078 1.450539 -0.420736 6 6 0 0.462737 2.066262 0.589524 7 1 0 -0.767749 1.799906 2.368961 8 1 0 -0.666273 -0.696024 2.297984 9 6 0 1.158804 -2.071936 0.958818 10 6 0 2.442138 -0.464596 -1.170492 11 1 0 1.458009 1.997815 -1.302968 12 1 0 0.302574 3.141403 0.598206 13 16 0 -1.615283 -0.141941 -0.476656 14 8 0 -0.890396 0.783445 -1.282338 15 8 0 -1.863715 -1.530848 -0.607872 16 1 0 2.794272 -1.485671 -1.142580 17 1 0 2.922870 0.127200 -1.936203 18 1 0 1.884946 -2.630546 0.386147 19 1 0 0.698073 -2.657537 1.741187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356329 0.000000 3 C 2.472303 1.477131 0.000000 4 C 2.871439 2.520873 1.487875 0.000000 5 C 2.426365 2.811672 2.526132 1.479003 0.000000 6 C 1.448674 2.436360 2.882641 2.476219 1.355400 7 H 1.089913 2.139422 3.469096 3.959866 3.388727 8 H 2.140014 1.090868 2.191375 3.493803 3.899298 9 C 3.661947 2.445304 1.342805 2.491336 3.783148 10 C 4.202653 3.779094 2.491490 1.342250 2.442777 11 H 3.426430 3.890836 3.494801 2.195334 1.090576 12 H 2.182312 3.395890 3.968512 3.472334 2.138254 13 S 2.912219 2.551086 2.815081 3.123759 3.169103 14 O 3.030441 3.094132 3.082494 2.678866 2.290300 15 O 3.960788 3.157924 3.111083 3.715545 4.224997 16 H 4.905764 4.228422 2.780564 2.140113 3.454264 17 H 4.854237 4.655555 3.490113 2.135340 2.698800 18 H 4.583666 3.455267 2.139810 2.778787 4.229094 19 H 4.028706 2.706362 2.136891 3.490654 4.661726 6 7 8 9 10 6 C 0.000000 7 H 2.179779 0.000000 8 H 3.438564 2.499001 0.000000 9 C 4.212549 4.548767 2.649039 0.000000 10 C 3.663458 5.287634 4.663272 2.960481 0.000000 11 H 2.139341 4.298399 4.973551 4.665627 2.655095 12 H 1.087039 2.465923 4.307407 5.295477 4.550742 13 S 3.214198 3.547763 2.984335 3.671652 4.128943 14 O 2.642055 3.792126 3.880433 4.168357 3.560322 15 O 4.448071 4.599630 3.251891 3.447161 4.471443 16 H 4.588297 5.984475 4.943319 2.726598 1.080450 17 H 4.023868 5.912111 5.611416 4.040949 1.080573 18 H 4.911623 5.531478 3.729103 1.080406 2.724872 19 H 4.867853 4.734082 2.453364 1.080419 4.040870 11 12 13 14 15 11 H 0.000000 12 H 2.501457 0.000000 13 S 3.834902 3.951436 0.000000 14 O 2.643884 3.243391 1.425105 0.000000 15 O 4.895761 5.289363 1.417039 2.599655 0.000000 16 H 3.734435 5.536127 4.657600 4.329572 4.688795 17 H 2.458863 4.730180 4.774677 3.924180 5.236887 18 H 4.945413 5.988677 4.380545 4.705496 4.031112 19 H 5.613973 5.923726 4.074146 4.848226 3.653802 16 17 18 19 16 H 0.000000 17 H 1.802145 0.000000 18 H 2.115329 3.751767 0.000000 19 H 3.752790 5.121297 1.801536 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): 1.2679044 1.0462716 0.9029206 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 346.0675140302 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = 0.475535039129E-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 -0.000000928 0.000338759 0.000557432 2 6 0.003844661 0.000783738 0.003525827 3 6 0.001781769 0.000769385 0.001411303 4 6 0.002122422 0.000853907 0.001572550 5 6 0.005299419 0.001639873 0.003438248 6 6 0.000532171 0.000516588 0.000483825 7 1 -0.000132065 0.000026483 -0.000083009 8 1 0.000461230 0.000063795 0.000387623 9 6 -0.000252856 -0.000108575 -0.000866147 10 6 -0.000586331 -0.000745871 -0.000461948 11 1 0.000764187 0.000192162 0.000500344 12 1 -0.000104150 0.000006904 -0.000025022 13 16 -0.004957917 -0.002218674 -0.005867738 14 8 -0.006496387 -0.000583779 -0.004653895 15 8 -0.001755789 -0.001249185 0.000624038 16 1 -0.000314666 -0.000116051 -0.000213215 17 1 0.000003263 -0.000091502 -0.000025621 18 1 -0.000188146 -0.000044575 -0.000214089 19 1 -0.000019887 -0.000033382 -0.000090506 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496387 RMS 0.001972352 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 = 0.004734532 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.44049 # 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 -0.174516 1.274784 1.623297 2 6 0 -0.101534 -0.078026 1.597671 3 6 0 0.856670 -0.784437 0.723812 4 6 0 1.508765 0.025462 -0.340423 5 6 0 1.142205 1.456062 -0.408702 6 6 0 0.464735 2.068118 0.591159 7 1 0 -0.773391 1.801425 2.366101 8 1 0 -0.647688 -0.693510 2.313863 9 6 0 1.157911 -2.072430 0.955838 10 6 0 2.440170 -0.467136 -1.172258 11 1 0 1.489476 2.006339 -1.283962 12 1 0 0.298438 3.142514 0.597441 13 16 0 -1.621736 -0.144805 -0.484401 14 8 0 -0.907295 0.781909 -1.294382 15 8 0 -1.868369 -1.534166 -0.606193 16 1 0 2.782016 -1.491841 -1.151414 17 1 0 2.922684 0.123486 -1.937719 18 1 0 1.877760 -2.632862 0.376949 19 1 0 0.696951 -2.659151 1.737249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355020 0.000000 3 C 2.472410 1.476753 0.000000 4 C 2.872358 2.521900 1.487871 0.000000 5 C 2.428093 2.815287 2.526648 1.478393 0.000000 6 C 1.450286 2.437142 2.882409 2.475943 1.353995 7 H 1.089843 2.138741 3.469999 3.960751 3.389441 8 H 2.138914 1.090888 2.190805 3.494631 3.903426 9 C 3.663974 2.444544 1.342948 2.490892 3.783183 10 C 4.205472 3.779440 2.490629 1.342430 2.442626 11 H 3.428731 3.896113 3.495716 2.194199 1.090634 12 H 2.182769 3.395927 3.968443 3.472823 2.137379 13 S 2.924392 2.578856 2.830443 3.138432 3.194976 14 O 3.048400 3.122933 3.104532 2.705475 2.332244 15 O 3.966103 3.177903 3.123595 3.729357 4.247825 16 H 4.908596 4.227434 2.779181 2.140346 3.454089 17 H 4.857877 4.656767 3.489482 2.135446 2.698844 18 H 4.586384 3.454700 2.140003 2.778033 4.228190 19 H 4.030916 2.705414 2.137081 3.490402 4.662438 6 7 8 9 10 6 C 0.000000 7 H 2.180481 0.000000 8 H 3.439736 2.498645 0.000000 9 C 4.213980 4.552529 2.646856 0.000000 10 C 3.665992 5.290872 4.662527 2.958031 0.000000 11 H 2.137754 4.299478 4.980060 4.665083 2.652240 12 H 1.087207 2.464852 4.307707 5.297432 4.555044 13 S 3.226022 3.554273 3.013325 3.676475 4.132327 14 O 2.663093 3.802167 3.906877 4.180409 3.574990 15 O 4.455725 4.599965 3.274675 3.447904 4.474651 16 H 4.591260 5.988274 4.940481 2.723107 1.080423 17 H 4.027200 5.916022 5.611683 4.038458 1.080548 18 H 4.913425 5.536084 3.727012 1.080453 2.721529 19 H 4.869756 4.738575 2.450364 1.080430 4.038437 11 12 13 14 15 11 H 0.000000 12 H 2.499829 0.000000 13 S 3.866051 3.957767 0.000000 14 O 2.691439 3.256569 1.423128 0.000000 15 O 4.926425 5.292932 1.416329 2.600283 0.000000 16 H 3.731687 5.541110 4.653219 4.336058 4.682429 17 H 2.454917 4.735846 4.778689 3.939054 5.241656 18 H 4.942831 5.991481 4.379364 4.712806 4.025815 19 H 5.614499 5.925984 4.078477 4.858527 3.652148 16 17 18 19 16 H 0.000000 17 H 1.802038 0.000000 18 H 2.110806 3.747934 0.000000 19 H 3.748930 5.118822 1.801504 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): 1.2641715 1.0387760 0.8979778 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 345.5877039225 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.668465891806E-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 0.000056636 0.000338730 0.000514178 2 6 0.003527049 0.000769497 0.003166055 3 6 0.001789381 0.000725349 0.001415262 4 6 0.002097128 0.000793115 0.001548286 5 6 0.004774541 0.001457197 0.003196913 6 6 0.000545804 0.000477008 0.000508568 7 1 -0.000112438 0.000021823 -0.000070128 8 1 0.000433715 0.000067756 0.000356957 9 6 -0.000245762 -0.000097489 -0.000822018 10 6 -0.000579945 -0.000666480 -0.000445124 11 1 0.000696437 0.000169019 0.000480125 12 1 -0.000077347 0.000008962 -0.000016776 13 16 -0.004676459 -0.002122073 -0.005573546 14 8 -0.006022640 -0.000496862 -0.004355134 15 8 -0.001693152 -0.001186589 0.000623230 16 1 -0.000294058 -0.000099108 -0.000195150 17 1 -0.000012618 -0.000087252 -0.000036817 18 1 -0.000177115 -0.000037228 -0.000199471 19 1 -0.000029159 -0.000035375 -0.000095408 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022640 RMS 0.001840786 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 = 0.004684342 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 2.74561 # 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 -0.174274 1.275982 1.625341 2 6 0 -0.088407 -0.075120 1.609308 3 6 0 0.863477 -0.781539 0.729164 4 6 0 1.516511 0.028506 -0.334351 5 6 0 1.159826 1.461314 -0.396691 6 6 0 0.466933 2.069974 0.593069 7 1 0 -0.778561 1.802823 2.363507 8 1 0 -0.629017 -0.690729 2.329612 9 6 0 1.156990 -2.072923 0.952841 10 6 0 2.438111 -0.469545 -1.174084 11 1 0 1.520505 2.014640 -1.264649 12 1 0 0.295160 3.143669 0.596977 13 16 0 -1.628293 -0.147752 -0.492295 14 8 0 -0.924179 0.780485 -1.306537 15 8 0 -1.873184 -1.537548 -0.604406 16 1 0 2.769790 -1.497684 -1.160142 17 1 0 2.921854 0.119747 -1.939756 18 1 0 1.870563 -2.635053 0.367781 19 1 0 0.695375 -2.660939 1.732898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353923 0.000000 3 C 2.472540 1.476403 0.000000 4 C 2.873211 2.522759 1.487848 0.000000 5 C 2.429564 2.818288 2.527006 1.477852 0.000000 6 C 1.451604 2.437739 2.882168 2.475745 1.352846 7 H 1.089777 2.138177 3.470777 3.961565 3.390084 8 H 2.137929 1.090904 2.190256 3.495325 3.906914 9 C 3.666017 2.444008 1.343076 2.490406 3.783130 10 C 4.208111 3.779700 2.489812 1.342591 2.442656 11 H 3.430733 3.900682 3.496511 2.193215 1.090692 12 H 2.183153 3.395960 3.968339 3.473227 2.136666 13 S 2.936932 2.606387 2.846500 3.153697 3.220534 14 O 3.066558 3.151622 3.127253 2.732688 2.373695 15 O 3.971652 3.197601 3.136761 3.743727 4.270301 16 H 4.911176 4.226444 2.777835 2.140536 3.454057 17 H 4.861358 4.657843 3.488892 2.135565 2.699184 18 H 4.589009 3.454303 2.140171 2.777209 4.227267 19 H 4.033263 2.704820 2.137262 3.490115 4.663029 6 7 8 9 10 6 C 0.000000 7 H 2.181072 0.000000 8 H 3.440664 2.498262 0.000000 9 C 4.215353 4.556066 2.644954 0.000000 10 C 3.668450 5.293882 4.661768 2.955655 0.000000 11 H 2.136397 4.300475 4.985798 4.664501 2.649788 12 H 1.087356 2.464016 4.307985 5.299266 4.558970 13 S 3.238255 3.561235 3.042455 3.681371 4.135701 14 O 2.684488 3.812558 3.933595 4.192611 3.589584 15 O 4.463665 4.600521 3.297502 3.448710 4.477993 16 H 4.594027 5.991681 4.937758 2.719691 1.080405 17 H 4.030537 5.919788 5.611868 4.036045 1.080521 18 H 4.915100 5.540354 3.725195 1.080496 2.718250 19 H 4.871646 4.742924 2.447818 1.080436 4.036072 11 12 13 14 15 11 H 0.000000 12 H 2.498365 0.000000 13 S 3.897101 3.964800 0.000000 14 O 2.738864 3.270289 1.421404 0.000000 15 O 4.956922 5.297058 1.415652 2.601321 0.000000 16 H 3.729350 5.545576 4.648813 4.342453 4.676285 17 H 2.451564 4.741164 4.782315 3.953418 5.246158 18 H 4.940345 5.994001 4.378171 4.720151 4.020611 19 H 5.614906 5.928235 4.082527 4.868729 3.650000 16 17 18 19 16 H 0.000000 17 H 1.801945 0.000000 18 H 2.106363 3.744177 0.000000 19 H 3.745135 5.116426 1.801466 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): 1.2605390 1.0312265 0.8929588 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 345.1084754988 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.172842915157E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 0.000117916 0.000324420 0.000475598 2 6 0.003207768 0.000738033 0.002826250 3 6 0.001751739 0.000669170 0.001382404 4 6 0.002030642 0.000727669 0.001492172 5 6 0.004297192 0.001293909 0.002952553 6 6 0.000574318 0.000436003 0.000524154 7 1 -0.000093995 0.000017636 -0.000059545 8 1 0.000400569 0.000069104 0.000323704 9 6 -0.000233074 -0.000078783 -0.000754897 10 6 -0.000559026 -0.000571495 -0.000415394 11 1 0.000627797 0.000147120 0.000453233 12 1 -0.000053837 0.000009966 -0.000009037 13 16 -0.004385734 -0.002007676 -0.005241289 14 8 -0.005575335 -0.000439518 -0.004059702 15 8 -0.001612249 -0.001110162 0.000606594 16 1 -0.000270559 -0.000081627 -0.000176573 17 1 -0.000024723 -0.000079272 -0.000043279 18 1 -0.000163558 -0.000029956 -0.000181256 19 1 -0.000035852 -0.000034540 -0.000095690 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575335 RMS 0.001708405 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 = 0.004815150 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 3.05074 # 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 -0.173736 1.277252 1.627387 2 6 0 -0.075495 -0.072155 1.620541 3 6 0 0.870623 -0.778624 0.734777 4 6 0 1.524571 0.031542 -0.328035 5 6 0 1.177035 1.466338 -0.384709 6 6 0 0.469429 2.071820 0.595249 7 1 0 -0.783234 1.804112 2.361152 8 1 0 -0.610468 -0.687734 2.345086 9 6 0 1.156061 -2.073382 0.949906 10 6 0 2.436002 -0.471753 -1.175930 11 1 0 1.550964 2.022685 -1.245164 12 1 0 0.292746 3.144857 0.596849 13 16 0 -1.634959 -0.150770 -0.500308 14 8 0 -0.941128 0.779105 -1.318834 15 8 0 -1.878134 -1.540969 -0.602540 16 1 0 2.757707 -1.503114 -1.168727 17 1 0 2.920474 0.116140 -1.942179 18 1 0 1.863447 -2.637090 0.358810 19 1 0 0.693402 -2.662804 1.728287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352996 0.000000 3 C 2.472663 1.476081 0.000000 4 C 2.873972 2.523473 1.487813 0.000000 5 C 2.430815 2.820784 2.527250 1.477374 0.000000 6 C 1.452689 2.438195 2.881918 2.475583 1.351899 7 H 1.089715 2.137703 3.471434 3.962284 3.390648 8 H 2.137053 1.090916 2.189745 3.495901 3.909856 9 C 3.667982 2.443643 1.343188 2.489908 3.783022 10 C 4.210503 3.779887 2.489053 1.342735 2.442791 11 H 3.432463 3.904612 3.497194 2.192367 1.090747 12 H 2.183475 3.395985 3.968207 3.473548 2.136082 13 S 2.949831 2.633649 2.863141 3.169471 3.245876 14 O 3.085005 3.180234 3.150600 2.760472 2.414848 15 O 3.977426 3.216987 3.150437 3.758530 4.292482 16 H 4.913456 4.225482 2.776563 2.140691 3.454107 17 H 4.864577 4.658783 3.488350 2.135687 2.699690 18 H 4.591457 3.454034 2.140315 2.776363 4.226358 19 H 4.035610 2.704491 2.137429 3.489814 4.663525 6 7 8 9 10 6 C 0.000000 7 H 2.181569 0.000000 8 H 3.441401 2.497879 0.000000 9 C 4.216627 4.559324 2.643326 0.000000 10 C 3.670728 5.296601 4.661028 2.953413 0.000000 11 H 2.135241 4.301368 4.990797 4.663909 2.647698 12 H 1.087487 2.463350 4.308234 5.300942 4.562473 13 S 3.250938 3.568606 3.071512 3.686374 4.139108 14 O 2.706381 3.823331 3.960463 4.205005 3.604175 15 O 4.471912 4.601286 3.320164 3.449622 4.481492 16 H 4.596519 5.994669 4.935214 2.716447 1.080395 17 H 4.033713 5.923289 5.611987 4.033772 1.080495 18 H 4.916607 5.544237 3.723646 1.080535 2.715130 19 H 4.873459 4.747031 2.445694 1.080438 4.033836 11 12 13 14 15 11 H 0.000000 12 H 2.497077 0.000000 13 S 3.927954 3.972525 0.000000 14 O 2.786116 3.284672 1.419878 0.000000 15 O 4.987115 5.301719 1.415005 2.602653 0.000000 16 H 3.727376 5.549498 4.644474 4.348843 4.670442 17 H 2.448734 4.746024 4.785624 3.967373 5.250456 18 H 4.938004 5.996222 4.377067 4.727634 4.015608 19 H 5.615214 5.930397 4.086346 4.878870 3.647474 16 17 18 19 16 H 0.000000 17 H 1.801862 0.000000 18 H 2.102135 3.740606 0.000000 19 H 3.741514 5.114166 1.801425 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): 1.2570272 1.0236111 0.8878676 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 344.6300439809 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.270550174781E-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 0.000181110 0.000302263 0.000443492 2 6 0.002896560 0.000694432 0.002509853 3 6 0.001680205 0.000606798 0.001321456 4 6 0.001934690 0.000660881 0.001413078 5 6 0.003866693 0.001148299 0.002712327 6 6 0.000613357 0.000396017 0.000535707 7 1 -0.000076525 0.000014070 -0.000050323 8 1 0.000364564 0.000068285 0.000289895 9 6 -0.000213830 -0.000055201 -0.000671781 10 6 -0.000524270 -0.000470002 -0.000376003 11 1 0.000561680 0.000127130 0.000422613 12 1 -0.000032744 0.000010478 -0.000001381 13 16 -0.004101935 -0.001882751 -0.004889133 14 8 -0.005162947 -0.000404749 -0.003780242 15 8 -0.001519953 -0.001027740 0.000577333 16 1 -0.000245814 -0.000064618 -0.000158436 17 1 -0.000032595 -0.000068886 -0.000045410 18 1 -0.000148505 -0.000023235 -0.000161043 19 1 -0.000039742 -0.000031472 -0.000092002 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162947 RMS 0.001579326 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 = 0.005028011 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 3.35587 # 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 -0.172848 1.278561 1.629465 2 6 0 -0.062833 -0.069163 1.631371 3 6 0 0.878016 -0.775725 0.740570 4 6 0 1.532865 0.034552 -0.321544 5 6 0 1.193898 1.471164 -0.372766 6 6 0 0.472316 2.073653 0.597714 7 1 0 -0.787358 1.805303 2.359037 8 1 0 -0.592218 -0.684576 2.360159 9 6 0 1.155158 -2.073780 0.947113 10 6 0 2.433900 -0.473701 -1.177751 11 1 0 1.580769 2.030458 -1.225617 12 1 0 0.291247 3.146079 0.597121 13 16 0 -1.641750 -0.153843 -0.508416 14 8 0 -0.958220 0.777712 -1.331319 15 8 0 -1.883197 -1.544413 -0.600623 16 1 0 2.745868 -1.508068 -1.177143 17 1 0 2.918675 0.112803 -1.944836 18 1 0 1.856502 -2.638957 0.350184 19 1 0 0.691118 -2.664647 1.723574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352208 0.000000 3 C 2.472760 1.475789 0.000000 4 C 2.874622 2.524061 1.487771 0.000000 5 C 2.431876 2.822862 2.527412 1.476949 0.000000 6 C 1.453588 2.438543 2.881659 2.475427 1.351113 7 H 1.089658 2.137301 3.471975 3.962891 3.391131 8 H 2.136280 1.090923 2.189284 3.496377 3.912328 9 C 3.669795 2.443399 1.343285 2.489421 3.782884 10 C 4.212602 3.780012 2.488363 1.342861 2.442970 11 H 3.433950 3.907968 3.497773 2.191640 1.090795 12 H 2.183745 3.396002 3.968050 3.473782 2.135603 13 S 2.963105 2.660608 2.880265 3.185686 3.271078 14 O 3.103852 3.208807 3.174532 2.788806 2.455873 15 O 3.983437 3.236029 3.164488 3.773658 4.314411 16 H 4.915410 4.224571 2.775395 2.140818 3.454194 17 H 4.867456 4.659587 3.487861 2.135806 2.700259 18 H 4.593666 3.453857 2.140436 2.775537 4.225494 19 H 4.037844 2.704345 2.137581 3.489515 4.663943 6 7 8 9 10 6 C 0.000000 7 H 2.181982 0.000000 8 H 3.441987 2.497514 0.000000 9 C 4.217767 4.562256 2.641952 0.000000 10 C 3.672751 5.298983 4.660329 2.951352 0.000000 11 H 2.134261 4.302146 4.995105 4.663333 2.645928 12 H 1.087604 2.462806 4.308449 5.302430 4.565516 13 S 3.264129 3.576384 3.100309 3.691533 4.142613 14 O 2.728931 3.834561 3.987386 4.217656 3.618853 15 O 4.480498 4.602287 3.342480 3.450698 4.485179 16 H 4.598683 5.997222 4.932896 2.713457 1.080389 17 H 4.036603 5.926428 5.612055 4.031688 1.080469 18 H 4.917920 5.547696 3.722342 1.080570 2.712251 19 H 4.875133 4.750806 2.443946 1.080439 4.031776 11 12 13 14 15 11 H 0.000000 12 H 2.495967 0.000000 13 S 3.958557 3.980977 0.000000 14 O 2.833197 3.299880 1.418513 0.000000 15 O 5.016910 5.306931 1.414385 2.604182 0.000000 16 H 3.725718 5.552861 4.640292 4.355322 4.664970 17 H 2.446358 4.750335 4.788724 3.981057 5.254641 18 H 4.935850 5.998136 4.376157 4.735371 4.010912 19 H 5.615445 5.932397 4.090011 4.889021 3.644711 16 17 18 19 16 H 0.000000 17 H 1.801787 0.000000 18 H 2.098240 3.737313 0.000000 19 H 3.738159 5.112090 1.801383 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): 1.2536506 1.0159133 0.8827032 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 344.1521733217 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.360279844836E-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 0.000244362 0.000277318 0.000418821 2 6 0.002598963 0.000643013 0.002217477 3 6 0.001584911 0.000542837 0.001240512 4 6 0.001818943 0.000595101 0.001318624 5 6 0.003478764 0.001018013 0.002480227 6 6 0.000658689 0.000359012 0.000546622 7 1 -0.000059951 0.000011229 -0.000041803 8 1 0.000327539 0.000065719 0.000256748 9 6 -0.000187601 -0.000029338 -0.000579222 10 6 -0.000477353 -0.000369353 -0.000329919 11 1 0.000499749 0.000109236 0.000390230 12 1 -0.000013518 0.000010908 0.000006399 13 16 -0.003833691 -0.001752488 -0.004531274 14 8 -0.004787467 -0.000386588 -0.003521644 15 8 -0.001421537 -0.000944312 0.000538702 16 1 -0.000220856 -0.000048771 -0.000141136 17 1 -0.000036393 -0.000057337 -0.000044038 18 1 -0.000132614 -0.000017282 -0.000140083 19 1 -0.000040937 -0.000026915 -0.000085243 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787467 RMS 0.001456004 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 = 0.005259432 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 3.66100 # 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 -0.171557 1.279889 1.631613 2 6 0 -0.050461 -0.066172 1.641786 3 6 0 0.885571 -0.772870 0.746465 4 6 0 1.541318 0.037518 -0.314946 5 6 0 1.210463 1.475813 -0.360879 6 6 0 0.475684 2.075477 0.600491 7 1 0 -0.790864 1.806414 2.357192 8 1 0 -0.574435 -0.681309 2.374709 9 6 0 1.154323 -2.074090 0.944532 10 6 0 2.431867 -0.475347 -1.179501 11 1 0 1.609855 2.037947 -1.206108 12 1 0 0.290741 3.147345 0.597875 13 16 0 -1.648686 -0.156960 -0.516593 14 8 0 -0.975531 0.776255 -1.344038 15 8 0 -1.888353 -1.547869 -0.598687 16 1 0 2.734367 -1.512502 -1.185356 17 1 0 2.916608 0.109843 -1.947577 18 1 0 1.849821 -2.640641 0.342037 19 1 0 0.688626 -2.666381 1.718913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351536 0.000000 3 C 2.472818 1.475526 0.000000 4 C 2.875155 2.524541 1.487725 0.000000 5 C 2.432774 2.824591 2.527516 1.476572 0.000000 6 C 1.454335 2.438808 2.881388 2.475253 1.350456 7 H 1.089603 2.136956 3.472403 3.963381 3.391537 8 H 2.135603 1.090926 2.188877 3.496765 3.914394 9 C 3.671405 2.443236 1.343366 2.488963 3.782732 10 C 4.214384 3.780084 2.487749 1.342969 2.443152 11 H 3.435220 3.910814 3.498259 2.191023 1.090835 12 H 2.183969 3.396006 3.967869 3.473932 2.135209 13 S 2.976783 2.687223 2.897779 3.202282 3.296199 14 O 3.123223 3.237373 3.199014 2.817676 2.496909 15 O 3.989717 3.254688 3.178791 3.789011 4.336111 16 H 4.917027 4.223726 2.774353 2.140921 3.454283 17 H 4.869945 4.660258 3.487428 2.135916 2.700817 18 H 4.595599 3.453738 2.140539 2.774768 4.224697 19 H 4.039874 2.704308 2.137715 3.489231 4.664292 6 7 8 9 10 6 C 0.000000 7 H 2.182324 0.000000 8 H 3.442451 2.497181 0.000000 9 C 4.218747 4.564830 2.640805 0.000000 10 C 3.674470 5.301003 4.659687 2.949511 0.000000 11 H 2.133437 4.302809 4.998772 4.662790 2.644439 12 H 1.087709 2.462349 4.308626 5.303709 4.568083 13 S 3.277896 3.584597 3.128672 3.696909 4.146292 14 O 2.752308 3.846353 4.014281 4.230639 3.633723 15 O 4.489469 4.603576 3.364282 3.452002 4.489093 16 H 4.600489 5.999342 4.930833 2.710782 1.080385 17 H 4.039119 5.929143 5.612082 4.029827 1.080445 18 H 4.919027 5.550709 3.721257 1.080601 2.709678 19 H 4.876621 4.754176 2.442520 1.080439 4.029929 11 12 13 14 15 11 H 0.000000 12 H 2.495031 0.000000 13 S 3.988877 3.990219 0.000000 14 O 2.880124 3.316103 1.417284 0.000000 15 O 5.046235 5.312743 1.413792 2.605829 0.000000 16 H 3.724332 5.555663 4.636367 4.361988 4.659933 17 H 2.444374 4.754043 4.791744 3.994636 5.258817 18 H 4.933915 5.999747 4.375554 4.743485 4.006627 19 H 5.615613 5.934176 4.093619 4.899269 3.641862 16 17 18 19 16 H 0.000000 17 H 1.801721 0.000000 18 H 2.094767 3.734371 0.000000 19 H 3.735140 5.110232 1.801339 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): 1.2504179 1.0081161 0.8774605 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 343.6743695908 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.442459069779E-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 0.000305880 0.000253199 0.000401730 2 6 0.002318077 0.000587214 0.001948699 3 6 0.001474433 0.000480638 0.001146726 4 6 0.001691146 0.000532038 0.001215238 5 6 0.003128285 0.000900809 0.002258318 6 6 0.000706380 0.000326355 0.000558694 7 1 -0.000044314 0.000009166 -0.000033604 8 1 0.000290712 0.000061776 0.000225010 9 6 -0.000154611 -0.000003414 -0.000482967 10 6 -0.000420697 -0.000275005 -0.000279798 11 1 0.000442666 0.000093396 0.000357308 12 1 0.000004088 0.000011505 0.000014353 13 16 -0.003584800 -0.001620744 -0.004178589 14 8 -0.004447123 -0.000380037 -0.003284261 15 8 -0.001321063 -0.000862930 0.000493761 16 1 -0.000196321 -0.000034542 -0.000124775 17 1 -0.000036660 -0.000045665 -0.000040132 18 1 -0.000116317 -0.000012160 -0.000119329 19 1 -0.000039759 -0.000021598 -0.000076381 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447123 RMS 0.001339864 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 = 0.005466662 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.96612 # 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 -0.169806 1.281228 1.633873 2 6 0 -0.038420 -0.063208 1.651767 3 6 0 0.893209 -0.770080 0.752388 4 6 0 1.549862 0.040428 -0.308303 5 6 0 1.226751 1.480295 -0.349071 6 6 0 0.479615 2.077300 0.603618 7 1 0 -0.793672 1.807468 2.355668 8 1 0 -0.557275 -0.677983 2.388622 9 6 0 1.153610 -2.074289 0.942228 10 6 0 2.429970 -0.476663 -1.181136 11 1 0 1.638161 2.045140 -1.186734 12 1 0 0.291324 3.148673 0.599204 13 16 0 -1.655790 -0.160107 -0.524821 14 8 0 -0.993129 0.774691 -1.357036 15 8 0 -1.893583 -1.551327 -0.596761 16 1 0 2.723301 -1.516391 -1.193323 17 1 0 2.914434 0.107336 -1.950262 18 1 0 1.843507 -2.642130 0.334486 19 1 0 0.686045 -2.667934 1.714443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350959 0.000000 3 C 2.472829 1.475291 0.000000 4 C 2.875568 2.524927 1.487677 0.000000 5 C 2.433529 2.826024 2.527578 1.476238 0.000000 6 C 1.454959 2.439006 2.881105 2.475051 1.349905 7 H 1.089553 2.136658 3.472727 3.963751 3.391867 8 H 2.135014 1.090923 2.188526 3.497077 3.916104 9 C 3.672778 2.443119 1.343432 2.488549 3.782575 10 C 4.215838 3.780111 2.487216 1.343060 2.443308 11 H 3.436296 3.913201 3.498659 2.190504 1.090866 12 H 2.184155 3.395998 3.967665 3.474000 2.134886 13 S 2.990912 2.713451 2.915601 3.219209 3.321272 14 O 3.143243 3.265952 3.224013 2.847066 2.538057 15 O 3.996311 3.272921 3.193237 3.804499 4.357587 16 H 4.918310 4.222959 2.773447 2.141006 3.454353 17 H 4.872020 4.660799 3.487051 2.136015 2.701315 18 H 4.597235 3.453653 2.140626 2.774081 4.223982 19 H 4.041640 2.704326 2.137830 3.488970 4.664575 6 7 8 9 10 6 C 0.000000 7 H 2.182602 0.000000 8 H 3.442814 2.496885 0.000000 9 C 4.219552 4.567030 2.639858 0.000000 10 C 3.675862 5.302651 4.659113 2.947911 0.000000 11 H 2.132750 4.303361 5.001850 4.662292 2.643196 12 H 1.087802 2.461953 4.308763 5.304766 4.570173 13 S 3.292312 3.593301 3.156435 3.702574 4.150228 14 O 2.776676 3.858831 4.041062 4.244030 3.648895 15 O 4.498879 4.605230 3.385404 3.453601 4.493274 16 H 4.601928 6.001040 4.929039 2.708460 1.080382 17 H 4.041213 5.931402 5.612076 4.028211 1.080423 18 H 4.919924 5.553270 3.720363 1.080626 2.707451 19 H 4.877888 4.757095 2.441366 1.080438 4.028315 11 12 13 14 15 11 H 0.000000 12 H 2.494260 0.000000 13 S 4.018875 4.000339 0.000000 14 O 2.926898 3.333540 1.416174 0.000000 15 O 5.075023 5.319225 1.413228 2.607527 0.000000 16 H 3.723181 5.557922 4.632801 4.368948 4.655397 17 H 2.442731 4.757123 4.794826 4.008282 5.263094 18 H 4.932218 6.001062 4.375378 4.752095 4.002863 19 H 5.615730 5.935696 4.097279 4.909712 3.639087 16 17 18 19 16 H 0.000000 17 H 1.801660 0.000000 18 H 2.091775 3.731825 0.000000 19 H 3.732501 5.108610 1.801296 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): 1.2473336 1.0002043 0.8721322 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 343.1960481032 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.517580961997E-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 0.000363974 0.000232139 0.000391665 2 6 0.002055684 0.000529692 0.001702913 3 6 0.001355755 0.000422456 0.001046150 4 6 0.001557365 0.000472899 0.001108170 5 6 0.002810498 0.000794935 0.002047597 6 6 0.000752884 0.000298751 0.000572381 7 1 -0.000029719 0.000007879 -0.000025558 8 1 0.000254922 0.000056791 0.000195159 9 6 -0.000115737 0.000020825 -0.000387751 10 6 -0.000357170 -0.000190592 -0.000227975 11 1 0.000390571 0.000079485 0.000324588 12 1 0.000020121 0.000012377 0.000022361 13 16 -0.003356061 -0.001490453 -0.003839163 14 8 -0.004138119 -0.000380982 -0.003065988 15 8 -0.001221645 -0.000785359 0.000445228 16 1 -0.000172612 -0.000022206 -0.000109349 17 1 -0.000034133 -0.000034647 -0.000034613 18 1 -0.000099935 -0.000007850 -0.000099491 19 1 -0.000036641 -0.000016142 -0.000066325 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138119 RMS 0.001231651 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 = 0.005617983 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 4.27124 # 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 -0.167545 1.282579 1.636293 2 6 0 -0.026757 -0.060293 1.661291 3 6 0 0.900860 -0.767373 0.758277 4 6 0 1.558434 0.043268 -0.301677 5 6 0 1.242762 1.484615 -0.337373 6 6 0 0.484183 2.079134 0.607134 7 1 0 -0.795699 1.808492 2.354526 8 1 0 -0.540888 -0.674653 2.401783 9 6 0 1.153076 -2.074361 0.940254 10 6 0 2.428277 -0.477639 -1.182610 11 1 0 1.665618 2.052025 -1.167599 12 1 0 0.293093 3.150090 0.601205 13 16 0 -1.663085 -0.163273 -0.533082 14 8 0 -1.011065 0.772981 -1.370345 15 8 0 -1.898873 -1.554782 -0.594871 16 1 0 2.712765 -1.519727 -1.200990 17 1 0 2.912310 0.105325 -1.952765 18 1 0 1.837669 -2.643411 0.327628 19 1 0 0.683500 -2.669254 1.710285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350463 0.000000 3 C 2.472792 1.475083 0.000000 4 C 2.875868 2.525232 1.487630 0.000000 5 C 2.434161 2.827203 2.527607 1.475942 0.000000 6 C 1.455478 2.439150 2.880810 2.474813 1.349440 7 H 1.089505 2.136400 3.472953 3.964009 3.392130 8 H 2.134507 1.090916 2.188229 3.497321 3.917503 9 C 3.673902 2.443026 1.343484 2.488184 3.782419 10 C 4.216974 3.780098 2.486763 1.343136 2.443422 11 H 3.437200 3.915180 3.498979 2.190071 1.090887 12 H 2.184306 3.395975 3.967439 3.473993 2.134621 13 S 3.005547 2.739242 2.933659 3.236416 3.346309 14 O 3.164030 3.294545 3.249488 2.876952 2.579378 15 O 4.003274 3.290681 3.207728 3.820038 4.378825 16 H 4.919275 4.222272 2.772681 2.141074 3.454391 17 H 4.873681 4.661218 3.486729 2.136101 2.701726 18 H 4.598574 3.453584 2.140698 2.773489 4.223357 19 H 4.043110 2.704357 2.137924 3.488735 4.664795 6 7 8 9 10 6 C 0.000000 7 H 2.182825 0.000000 8 H 3.443092 2.496633 0.000000 9 C 4.220179 4.568856 2.639084 0.000000 10 C 3.676924 5.303937 4.658608 2.946559 0.000000 11 H 2.132182 4.303807 5.004391 4.661845 2.642171 12 H 1.087887 2.461603 4.308859 5.305603 4.571807 13 S 3.307452 3.602568 3.183437 3.708604 4.154510 14 O 2.802182 3.872122 4.067636 4.257902 3.664473 15 O 4.508782 4.607336 3.405684 3.455570 4.497765 16 H 4.603009 6.002337 4.927512 2.706505 1.080379 17 H 4.042872 5.933201 5.612044 4.026847 1.080405 18 H 4.920618 5.555392 3.719631 1.080645 2.705588 19 H 4.878920 4.759547 2.440436 1.080438 4.026942 11 12 13 14 15 11 H 0.000000 12 H 2.493640 0.000000 13 S 4.048508 4.011435 0.000000 14 O 2.973497 3.352384 1.415172 0.000000 15 O 5.103201 5.326455 1.412696 2.609223 0.000000 16 H 3.722236 5.559668 4.629701 4.376311 4.651431 17 H 2.441387 4.759586 4.798112 4.022170 5.267571 18 H 4.930762 6.002101 4.375749 4.761316 3.999733 19 H 5.615803 5.936939 4.101109 4.920449 3.636543 16 17 18 19 16 H 0.000000 17 H 1.801604 0.000000 18 H 2.089289 3.729691 0.000000 19 H 3.730261 5.107232 1.801253 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): 1.2443984 0.9921668 0.8667110 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 342.7166738573 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.chk" B after Tr= 0.000235 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) = -0.586172135718E-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 0.000417105 0.000215199 0.000387523 2 6 0.001812909 0.000472502 0.001479633 3 6 0.001234409 0.000369646 0.000943708 4 6 0.001422272 0.000418464 0.001001552 5 6 0.002521457 0.000699074 0.001848540 6 6 0.000795050 0.000276288 0.000587108 7 1 -0.000016297 0.000007306 -0.000017646 8 1 0.000220807 0.000051090 0.000167519 9 6 -0.000072431 0.000042144 -0.000297225 10 6 -0.000289808 -0.000118135 -0.000176489 11 1 0.000343373 0.000067381 0.000292545 12 1 0.000034493 0.000013511 0.000030208 13 16 -0.003146580 -0.001363895 -0.003518703 14 8 -0.003855719 -0.000386079 -0.002863629 15 8 -0.001125607 -0.000712498 0.000395381 16 1 -0.000150009 -0.000011898 -0.000094846 17 1 -0.000029600 -0.000024798 -0.000028264 18 1 -0.000083764 -0.000004294 -0.000081073 19 1 -0.000032061 -0.000011008 -0.000055845 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855719 RMS 0.001131638 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 = 0.005689914 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.57635 # 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 -0.164728 1.283950 1.638920 2 6 0 -0.015517 -0.057447 1.670333 3 6 0 0.908457 -0.764760 0.764073 4 6 0 1.566973 0.046027 -0.295119 5 6 0 1.258481 1.488775 -0.325823 6 6 0 0.489446 2.080996 0.611081 7 1 0 -0.796864 1.809518 2.353838 8 1 0 -0.525413 -0.671371 2.414091 9 6 0 1.152785 -2.074294 0.938652 10 6 0 2.426852 -0.478274 -1.183880 11 1 0 1.692148 2.058585 -1.148813 12 1 0 0.296135 3.151623 0.603970 13 16 0 -1.670589 -0.166444 -0.541364 14 8 0 -1.029372 0.771099 -1.383982 15 8 0 -1.904208 -1.558224 -0.593044 16 1 0 2.702854 -1.522514 -1.208290 17 1 0 2.910383 0.103824 -1.954983 18 1 0 1.832418 -2.644471 0.321543 19 1 0 0.681117 -2.670308 1.706536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350035 0.000000 3 C 2.472710 1.474899 0.000000 4 C 2.876065 2.525467 1.487584 0.000000 5 C 2.434686 2.828164 2.527609 1.475680 0.000000 6 C 1.455912 2.439250 2.880504 2.474543 1.349048 7 H 1.089461 2.136174 3.473094 3.964164 3.392330 8 H 2.134072 1.090905 2.187983 3.497508 3.918627 9 C 3.674781 2.442941 1.343523 2.487871 3.782265 10 C 4.217810 3.780052 2.486386 1.343198 2.443488 11 H 3.437951 3.916797 3.499225 2.189715 1.090900 12 H 2.184427 3.395937 3.967194 3.473919 2.134406 13 S 3.020745 2.764552 2.951886 3.253858 3.371300 14 O 3.185681 3.323136 3.275391 2.907293 2.620884 15 O 4.010662 3.307924 3.222179 3.835555 4.399798 16 H 4.919947 4.221663 2.772051 2.141129 3.454392 17 H 4.874951 4.661525 3.486460 2.136174 2.702042 18 H 4.599627 3.453519 2.140759 2.772997 4.222820 19 H 4.044278 2.704377 2.137998 3.488530 4.664955 6 7 8 9 10 6 C 0.000000 7 H 2.183001 0.000000 8 H 3.443299 2.496423 0.000000 9 C 4.220634 4.570326 2.638459 0.000000 10 C 3.677675 5.304883 4.658171 2.945449 0.000000 11 H 2.131718 4.304159 5.006448 4.661449 2.641339 12 H 1.087962 2.461287 4.308917 5.306229 4.573020 13 S 3.323382 3.612481 3.209532 3.715075 4.159218 14 O 2.828942 3.886344 4.093905 4.272317 3.680551 15 O 4.519228 4.609991 3.424974 3.457980 4.502607 16 H 4.603757 6.003268 4.926236 2.704909 1.080375 17 H 4.044111 5.934561 5.611990 4.025726 1.080389 18 H 4.921122 5.557100 3.719039 1.080660 2.704082 19 H 4.879718 4.761540 2.439693 1.080439 4.025805 11 12 13 14 15 11 H 0.000000 12 H 2.493157 0.000000 13 S 4.077714 4.023601 0.000000 14 O 3.019867 3.372805 1.414268 0.000000 15 O 5.130689 5.334512 1.412197 2.610876 0.000000 16 H 3.721470 5.560948 4.627173 4.384181 4.648100 17 H 2.440307 4.761472 4.801736 4.036455 5.272340 18 H 4.929539 6.002885 4.376789 4.771244 3.997346 19 H 5.615837 5.937907 4.105230 4.931567 3.634378 16 17 18 19 16 H 0.000000 17 H 1.801553 0.000000 18 H 2.087303 3.727962 0.000000 19 H 3.728413 5.106089 1.801212 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): 1.2416098 0.9839982 0.8611904 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 342.2358731904 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.648769515510E-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 0.000463935 0.000202501 0.000387849 2 6 0.001590561 0.000417264 0.001278529 3 6 0.001114663 0.000322840 0.000843229 4 6 0.001289421 0.000369182 0.000898495 5 6 0.002258112 0.000612356 0.001661461 6 6 0.000830175 0.000258492 0.000601597 7 1 -0.000004179 0.000007343 -0.000009954 8 1 0.000188892 0.000044995 0.000142318 9 6 -0.000026568 0.000059802 -0.000213989 10 6 -0.000221559 -0.000058343 -0.000127112 11 1 0.000300868 0.000056907 0.000261538 12 1 0.000047056 0.000014797 0.000037631 13 16 -0.002954622 -0.001242778 -0.003220890 14 8 -0.003594997 -0.000392686 -0.002673780 15 8 -0.001034612 -0.000644728 0.000346015 16 1 -0.000128723 -0.000003628 -0.000081289 17 1 -0.000023810 -0.000016396 -0.000021703 18 1 -0.000068113 -0.000001425 -0.000064404 19 1 -0.000026498 -0.000006493 -0.000045542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594997 RMS 0.001039755 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 = 0.005669059 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.88146 # 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 -0.161321 1.285355 1.641801 2 6 0 -0.004741 -0.054686 1.678872 3 6 0 0.915947 -0.762249 0.769729 4 6 0 1.575424 0.048697 -0.288679 5 6 0 1.273878 1.492771 -0.314465 6 6 0 0.495443 2.082902 0.615493 7 1 0 -0.797098 1.810578 2.353673 8 1 0 -0.510971 -0.668184 2.425461 9 6 0 1.152796 -2.074080 0.937452 10 6 0 2.425756 -0.478582 -1.184908 11 1 0 1.717669 2.064806 -1.130492 12 1 0 0.300514 3.153299 0.607575 13 16 0 -1.678322 -0.169609 -0.549660 14 8 0 -1.048060 0.769023 -1.397945 15 8 0 -1.909581 -1.561649 -0.591302 16 1 0 2.693660 -1.524772 -1.215155 17 1 0 2.908782 0.102822 -1.956831 18 1 0 1.827859 -2.645298 0.316286 19 1 0 0.679018 -2.671080 1.703271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349667 0.000000 3 C 2.472589 1.474738 0.000000 4 C 2.876171 2.525642 1.487539 0.000000 5 C 2.435117 2.828937 2.527589 1.475448 0.000000 6 C 1.456272 2.439312 2.880190 2.474243 1.348717 7 H 1.089419 2.135977 3.473160 3.964229 3.392477 8 H 2.133703 1.090890 2.187782 3.497645 3.919516 9 C 3.675433 2.442856 1.343551 2.487608 3.782113 10 C 4.218379 3.779978 2.486080 1.343247 2.443507 11 H 3.438569 3.918095 3.499405 2.189424 1.090905 12 H 2.184521 3.395884 3.966935 3.473791 2.134233 13 S 3.036562 2.789342 2.970226 3.271488 3.396220 14 O 3.208265 3.351688 3.301656 2.938028 2.662543 15 O 4.018531 3.324611 3.236519 3.850981 4.420467 16 H 4.920359 4.221127 2.771546 2.141171 3.454358 17 H 4.875866 4.661734 3.486240 2.136235 2.702265 18 H 4.600419 3.453452 2.140810 2.772601 4.222364 19 H 4.045160 2.704373 2.138053 3.488351 4.665058 6 7 8 9 10 6 C 0.000000 7 H 2.183138 0.000000 8 H 3.443446 2.496254 0.000000 9 C 4.220932 4.571470 2.637960 0.000000 10 C 3.678145 5.305525 4.657797 2.944563 0.000000 11 H 2.131344 4.304427 5.008080 4.661099 2.640676 12 H 1.088031 2.460998 4.308938 5.306665 4.573862 13 S 3.340155 3.623125 3.234598 3.722061 4.164427 14 O 2.857028 3.901597 4.119765 4.287316 3.697201 15 O 4.530258 4.613287 3.443145 3.460900 4.507831 16 H 4.604209 6.003873 4.925188 2.703649 1.080371 17 H 4.044969 5.935522 5.611919 4.024831 1.080375 18 H 4.921456 5.558433 3.718564 1.080670 2.702910 19 H 4.880297 4.763108 2.439103 1.080441 4.024887 11 12 13 14 15 11 H 0.000000 12 H 2.492795 0.000000 13 S 4.106425 4.036918 0.000000 14 O 3.065915 3.394928 1.413453 0.000000 15 O 5.157406 5.343460 1.411733 2.612456 0.000000 16 H 3.720859 5.561821 4.625319 4.392650 4.645468 17 H 2.439460 4.762841 4.805816 4.051268 5.277476 18 H 4.928528 6.003446 4.378607 4.781954 3.995806 19 H 5.615836 5.938620 4.109756 4.943141 3.632732 16 17 18 19 16 H 0.000000 17 H 1.801506 0.000000 18 H 2.085786 3.726610 0.000000 19 H 3.726930 5.105166 1.801173 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): 1.2389632 0.9757000 0.8555667 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 341.7535073996 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.705902266554E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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 0.000503359 0.000193438 0.000391016 2 6 0.001389229 0.000365289 0.001099341 3 6 0.000999731 0.000282109 0.000747586 4 6 0.001161525 0.000325147 0.000801179 5 6 0.002018129 0.000534218 0.001486715 6 6 0.000856101 0.000244491 0.000614133 7 1 0.000006533 0.000007837 -0.000002611 8 1 0.000159635 0.000038831 0.000119701 9 6 0.000019744 0.000073510 -0.000139708 10 6 -0.000155126 -0.000010919 -0.000081294 11 1 0.000262824 0.000047953 0.000231879 12 1 0.000057659 0.000016065 0.000044333 13 16 -0.002778189 -0.001128413 -0.002947661 14 8 -0.003351354 -0.000398769 -0.002493406 15 8 -0.000949745 -0.000582043 0.000298426 16 1 -0.000108945 0.000002698 -0.000068748 17 1 -0.000017413 -0.000009529 -0.000015371 18 1 -0.000053303 0.000000833 -0.000049675 19 1 -0.000020397 -0.000002747 -0.000035834 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351354 RMS 0.000955676 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 = 0.005552419 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 5.18656 # 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 -0.157300 1.286807 1.644976 2 6 0 0.005541 -0.052025 1.686896 3 6 0 0.923284 -0.759844 0.775209 4 6 0 1.583740 0.051271 -0.282398 5 6 0 1.288914 1.496601 -0.303347 6 6 0 0.502188 2.084866 0.620390 7 1 0 -0.796347 1.811705 2.354094 8 1 0 -0.497646 -0.665133 2.435833 9 6 0 1.153164 -2.073717 0.936673 10 6 0 2.425035 -0.478587 -1.185664 11 1 0 1.742101 2.070672 -1.112750 12 1 0 0.306258 3.155141 0.612073 13 16 0 -1.686294 -0.172758 -0.557965 14 8 0 -1.067112 0.766742 -1.412212 15 8 0 -1.914983 -1.565048 -0.589667 16 1 0 2.685259 -1.526531 -1.221518 17 1 0 2.907612 0.102287 -1.958251 18 1 0 1.824082 -2.645884 0.311891 19 1 0 0.677312 -2.671569 1.700541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.472436 1.474597 0.000000 4 C 2.876203 2.525768 1.487495 0.000000 5 C 2.435469 2.829550 2.527550 1.475242 0.000000 6 C 1.456571 2.439343 2.879873 2.473922 1.348437 7 H 1.089379 2.135805 3.473165 3.964220 3.392580 8 H 2.133392 1.090873 2.187621 3.497740 3.920203 9 C 3.675885 2.442768 1.343569 2.487389 3.781963 10 C 4.218720 3.779882 2.485836 1.343285 2.443485 11 H 3.439073 3.919120 3.499525 2.189188 1.090904 12 H 2.184593 3.395819 3.966667 3.473622 2.134095 13 S 3.053048 2.813588 2.988632 3.289263 3.421030 14 O 3.231815 3.380153 3.328206 2.969074 2.704281 15 O 4.026929 3.340717 3.250692 3.866260 4.440791 16 H 4.920549 4.220656 2.771152 2.141203 3.454293 17 H 4.876476 4.661859 3.486062 2.136287 2.702407 18 H 4.600984 3.453381 2.140852 2.772290 4.221978 19 H 4.045789 2.704344 2.138091 3.488197 4.665111 6 7 8 9 10 6 C 0.000000 7 H 2.183241 0.000000 8 H 3.443544 2.496123 0.000000 9 C 4.221092 4.572328 2.637567 0.000000 10 C 3.678377 5.305905 4.657478 2.943876 0.000000 11 H 2.131047 4.304625 5.009345 4.660788 2.640158 12 H 1.088093 2.460731 4.308927 5.306936 4.574391 13 S 3.357802 3.634582 3.258549 3.729626 4.170199 14 O 2.886455 3.917949 4.145118 4.302917 3.714466 15 O 4.541896 4.617308 3.460107 3.464388 4.513465 16 H 4.604412 6.004199 4.924338 2.702687 1.080365 17 H 4.045500 5.936139 5.611835 4.024135 1.080364 18 H 4.921643 5.559437 3.718188 1.080675 2.702035 19 H 4.880683 4.764299 2.438640 1.080443 4.024163 11 12 13 14 15 11 H 0.000000 12 H 2.492535 0.000000 13 S 4.134568 4.051439 0.000000 14 O 3.111526 3.418819 1.412722 0.000000 15 O 5.183275 5.353342 1.411303 2.613945 0.000000 16 H 3.720383 5.562351 4.624228 4.401790 4.643592 17 H 2.438816 4.763772 4.810449 4.066705 5.283034 18 H 4.927700 6.003815 4.381295 4.793491 3.995200 19 H 5.615802 5.939107 4.114796 4.955223 3.631727 16 17 18 19 16 H 0.000000 17 H 1.801462 0.000000 18 H 2.084687 3.725591 0.000000 19 H 3.725775 5.104437 1.801136 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): 1.2364517 0.9672801 0.8498396 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 341.2696993169 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.chk" B after Tr= 0.000306 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) = -0.758077085965E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.000534607 0.000186982 0.000395408 2 6 0.001209294 0.000317612 0.000941733 3 6 0.000891976 0.000247144 0.000658810 4 6 0.001040603 0.000286262 0.000711056 5 6 0.001799735 0.000464272 0.001324681 6 6 0.000871371 0.000233172 0.000622960 7 1 0.000015770 0.000008618 0.000004216 8 1 0.000133390 0.000032906 0.000099727 9 6 0.000064382 0.000083334 -0.000075261 10 6 -0.000092810 0.000025116 -0.000040184 11 1 0.000228973 0.000040374 0.000203874 12 1 0.000066162 0.000017128 0.000050046 13 16 -0.002615360 -0.001021646 -0.002699518 14 8 -0.003120876 -0.000402856 -0.002320188 15 8 -0.000871607 -0.000524300 0.000253465 16 1 -0.000090822 0.000007261 -0.000057298 17 1 -0.000010964 -0.000004142 -0.000009582 18 1 -0.000039667 0.000002555 -0.000036948 19 1 -0.000014157 0.000000207 -0.000026999 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120876 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 = 0.005349581 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 5.49165 # 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 -0.152657 1.288321 1.648478 2 6 0 0.015316 -0.049469 1.694410 3 6 0 0.930435 -0.757547 0.780486 4 6 0 1.591880 0.053746 -0.276307 5 6 0 1.303549 1.500260 -0.292513 6 6 0 0.509672 2.086898 0.625778 7 1 0 -0.794580 1.812924 2.355155 8 1 0 -0.485482 -0.662251 2.445186 9 6 0 1.153933 -2.073210 0.936319 10 6 0 2.424725 -0.478317 -1.186127 11 1 0 1.765376 2.076175 -1.095691 12 1 0 0.313353 3.157160 0.617484 13 16 0 -1.694515 -0.175879 -0.566280 14 8 0 -1.086490 0.764251 -1.426739 15 8 0 -1.920412 -1.568412 -0.588157 16 1 0 2.677714 -1.527829 -1.227323 17 1 0 2.906950 0.102175 -1.959208 18 1 0 1.821154 -2.646227 0.308362 19 1 0 0.676092 -2.671788 1.698379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.472261 1.474474 0.000000 4 C 2.876176 2.525853 1.487454 0.000000 5 C 2.435755 2.830030 2.527496 1.475060 0.000000 6 C 1.456819 2.439350 2.879556 2.473589 1.348200 7 H 1.089342 2.135655 3.473122 3.964151 3.392646 8 H 2.133131 1.090855 2.187493 3.497800 3.920724 9 C 3.676171 2.442678 1.343579 2.487207 3.781812 10 C 4.218874 3.779769 2.485647 1.343314 2.443430 11 H 3.439481 3.919915 3.499593 2.188998 1.090897 12 H 2.184645 3.395742 3.966395 3.473424 2.133986 13 S 3.070238 2.837291 3.007071 3.307144 3.445690 14 O 3.256326 3.408473 3.354951 3.000329 2.745991 15 O 4.035891 3.356239 3.264661 3.881345 4.460727 16 H 4.920563 4.220241 2.770852 2.141225 3.454204 17 H 4.876837 4.661917 3.485923 2.136330 2.702482 18 H 4.601359 3.453307 2.140886 2.772049 4.221649 19 H 4.046205 2.704292 2.138115 3.488064 4.665120 6 7 8 9 10 6 C 0.000000 7 H 2.183318 0.000000 8 H 3.443602 2.496025 0.000000 9 C 4.221138 4.572946 2.637264 0.000000 10 C 3.678418 5.306071 4.657206 2.943360 0.000000 11 H 2.130813 4.304766 5.010304 4.660507 2.639764 12 H 1.088150 2.460485 4.308890 5.307070 4.574669 13 S 3.376330 3.646917 3.281348 3.737823 4.176580 14 O 2.917183 3.935435 4.169882 4.319111 3.732359 15 O 4.554145 4.622122 3.475819 3.468493 4.519523 16 H 4.604416 6.004299 4.923652 2.701980 1.080359 17 H 4.045766 5.936473 5.611739 4.023610 1.080355 18 H 4.921708 5.560167 3.717895 1.080677 2.701412 19 H 4.880908 4.765173 2.438280 1.080446 4.023606 11 12 13 14 15 11 H 0.000000 12 H 2.492361 0.000000 13 S 4.162075 4.067183 0.000000 14 O 3.156562 3.444477 1.412065 0.000000 15 O 5.208228 5.364169 1.410906 2.615332 0.000000 16 H 3.720018 5.562610 4.623974 4.411647 4.642514 17 H 2.438346 4.764348 4.815708 4.082822 5.289051 18 H 4.927023 6.004025 4.384923 4.805864 3.995591 19 H 5.615739 5.939406 4.120439 4.967839 3.631462 16 17 18 19 16 H 0.000000 17 H 1.801421 0.000000 18 H 2.083948 3.724854 0.000000 19 H 3.724898 5.103875 1.801102 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): 1.2340673 0.9587524 0.8440127 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 340.7848115485 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.805766620334E-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 0.000557262 0.000181923 0.000399560 2 6 0.001050790 0.000274976 0.000805152 3 6 0.000793022 0.000217375 0.000578214 4 6 0.000928156 0.000252216 0.000628927 5 6 0.001601522 0.000402207 0.001175750 6 6 0.000875224 0.000223381 0.000626488 7 1 0.000023510 0.000009508 0.000010378 8 1 0.000110426 0.000027486 0.000082402 9 6 0.000105427 0.000089634 -0.000020888 10 6 -0.000036468 0.000051199 -0.000004500 11 1 0.000199023 0.000034033 0.000177810 12 1 0.000072506 0.000017819 0.000054537 13 16 -0.002464488 -0.000923039 -0.002475754 14 8 -0.002900568 -0.000403973 -0.002152725 15 8 -0.000800375 -0.000471188 0.000211571 16 1 -0.000074489 0.000010300 -0.000047017 17 1 -0.000004884 -0.000000096 -0.000004521 18 1 -0.000027477 0.000003828 -0.000026195 19 1 -0.000008121 0.000002409 -0.000019189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900568 RMS 0.000808809 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 = 0.005082897 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.79675 # 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 -0.147398 1.289906 1.652330 2 6 0 0.024591 -0.047023 1.701433 3 6 0 0.937379 -0.755353 0.785549 4 6 0 1.599812 0.056121 -0.270430 5 6 0 1.317748 1.503750 -0.282003 6 6 0 0.517857 2.089004 0.631646 7 1 0 -0.791789 1.814258 2.356889 8 1 0 -0.474471 -0.659556 2.453537 9 6 0 1.155131 -2.072565 0.936385 10 6 0 2.424847 -0.477808 -1.186285 11 1 0 1.787446 2.081313 -1.079399 12 1 0 0.321739 3.159358 0.623792 13 16 0 -1.702992 -0.178965 -0.574611 14 8 0 -1.106132 0.761553 -1.441471 15 8 0 -1.925867 -1.571734 -0.586789 16 1 0 2.671062 -1.528713 -1.232530 17 1 0 2.906842 0.102430 -1.959689 18 1 0 1.819108 -2.646331 0.305681 19 1 0 0.675426 -2.671756 1.696795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.472071 1.474366 0.000000 4 C 2.876104 2.525906 1.487414 0.000000 5 C 2.435986 2.830400 2.527428 1.474898 0.000000 6 C 1.457023 2.439337 2.879245 2.473254 1.348000 7 H 1.089306 2.135524 3.473043 3.964039 3.392684 8 H 2.132912 1.090835 2.187391 3.497834 3.921112 9 C 3.676325 2.442588 1.343583 2.487056 3.781659 10 C 4.218885 3.779645 2.485502 1.343336 2.443352 11 H 3.439809 3.920522 3.499617 2.188845 1.090887 12 H 2.184681 3.395657 3.966124 3.473210 2.133901 13 S 3.088157 2.860476 3.025527 3.325102 3.470161 14 O 3.281757 3.436593 3.381798 3.031684 2.787547 15 O 4.045440 3.371200 3.278409 3.896204 4.480239 16 H 4.920442 4.219876 2.770629 2.141240 3.454098 17 H 4.877004 4.661922 3.485815 2.136368 2.702508 18 H 4.601583 3.453232 2.140915 2.771866 4.221363 19 H 4.046453 2.704225 2.138127 3.487947 4.665090 6 7 8 9 10 6 C 0.000000 7 H 2.183373 0.000000 8 H 3.443629 2.495954 0.000000 9 C 4.221094 4.573370 2.637033 0.000000 10 C 3.678316 5.306071 4.656971 2.942984 0.000000 11 H 2.130632 4.304862 5.011015 4.660248 2.639471 12 H 1.088201 2.460257 4.308831 5.307096 4.574759 13 S 3.395719 3.660180 3.303015 3.746691 4.183599 14 O 2.949116 3.954053 4.194000 4.335866 3.750860 15 O 4.566987 4.627776 3.490300 3.473246 4.526012 16 H 4.604272 6.004225 4.923099 2.701484 1.080353 17 H 4.045831 5.936587 5.611637 4.023225 1.080347 18 H 4.921677 5.560673 3.717669 1.080676 2.700995 19 H 4.881004 4.765791 2.438005 1.080449 4.023187 11 12 13 14 15 11 H 0.000000 12 H 2.492255 0.000000 13 S 4.188892 4.084128 0.000000 14 O 3.200883 3.471829 1.411475 0.000000 15 O 5.232218 5.375916 1.410542 2.616616 0.000000 16 H 3.719747 5.562666 4.624611 4.422236 4.642261 17 H 2.438019 4.764655 4.821638 4.099629 5.295542 18 H 4.926466 6.004109 4.389532 4.819050 3.997011 19 H 5.615648 5.939555 4.126762 4.980991 3.632014 16 17 18 19 16 H 0.000000 17 H 1.801382 0.000000 18 H 2.083504 3.724346 0.000000 19 H 3.724253 5.103450 1.801070 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): 1.2318009 0.9501343 0.8380928 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 340.2993819114 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.849401514972E-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 0.000571298 0.000177157 0.000402267 2 6 0.000913379 0.000237792 0.000688749 3 6 0.000703885 0.000192114 0.000506542 4 6 0.000825197 0.000222592 0.000555146 5 6 0.001422255 0.000347698 0.001040140 6 6 0.000867648 0.000214069 0.000623609 7 1 0.000029768 0.000010352 0.000015737 8 1 0.000090860 0.000022759 0.000067655 9 6 0.000141334 0.000092907 0.000023639 10 6 0.000012584 0.000068942 0.000025373 11 1 0.000172665 0.000028765 0.000153932 12 1 0.000076708 0.000018031 0.000057660 13 16 -0.002324224 -0.000832800 -0.002274824 14 8 -0.002688447 -0.000401583 -0.001990496 15 8 -0.000735908 -0.000422397 0.000172890 16 1 -0.000060011 0.000012100 -0.000037941 17 1 0.000000518 0.000002805 -0.000000281 18 1 -0.000016956 0.000004729 -0.000017329 19 1 -0.000002550 0.000003970 -0.000012465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688447 RMS 0.000744760 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 = 0.004782020 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 6.10184 # 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 -0.141544 1.291568 1.656542 2 6 0 0.033398 -0.044682 1.708003 3 6 0 0.944114 -0.753256 0.790398 4 6 0 1.607519 0.058398 -0.264778 5 6 0 1.331483 1.507072 -0.271847 6 6 0 0.526683 2.091181 0.637965 7 1 0 -0.787989 1.815719 2.359313 8 1 0 -0.464553 -0.657053 2.460948 9 6 0 1.156771 -2.071793 0.936855 10 6 0 2.425405 -0.477094 -1.186139 11 1 0 1.808286 2.086090 -1.063937 12 1 0 0.331312 3.161726 0.630946 13 16 0 -1.711729 -0.182009 -0.582966 14 8 0 -1.125961 0.758659 -1.456343 15 8 0 -1.931352 -1.575006 -0.585578 16 1 0 2.665318 -1.529230 -1.237118 17 1 0 2.907304 0.102994 -1.959705 18 1 0 1.817940 -2.646208 0.303802 19 1 0 0.675359 -2.671497 1.695785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.471874 1.474272 0.000000 4 C 2.876004 2.525935 1.487376 0.000000 5 C 2.436172 2.830684 2.527351 1.474755 0.000000 6 C 1.457192 2.439308 2.878942 2.472925 1.347830 7 H 1.089272 2.135410 3.472939 3.963899 3.392703 8 H 2.132728 1.090816 2.187311 3.497847 3.921396 9 C 3.676380 2.442501 1.343582 2.486928 3.781502 10 C 4.218795 3.779515 2.485395 1.343352 2.443258 11 H 3.440073 3.920978 3.499606 2.188721 1.090876 12 H 2.184704 3.395565 3.965859 3.472991 2.133836 13 S 3.106816 2.883204 3.044003 3.343119 3.494414 14 O 3.308039 3.464471 3.408657 3.063022 2.828813 15 O 4.055584 3.385654 3.291943 3.910822 4.499302 16 H 4.920228 4.219552 2.770470 2.141249 3.453982 17 H 4.877030 4.661891 3.485735 2.136400 2.702500 18 H 4.601691 3.453159 2.140938 2.771724 4.221107 19 H 4.046573 2.704148 2.138130 3.487844 4.665030 6 7 8 9 10 6 C 0.000000 7 H 2.183411 0.000000 8 H 3.443633 2.495905 0.000000 9 C 4.220983 4.573645 2.636861 0.000000 10 C 3.678116 5.305952 4.656767 2.942720 0.000000 11 H 2.130493 4.304926 5.011531 4.660004 2.639258 12 H 1.088248 2.460046 4.308756 5.307040 4.574716 13 S 3.415926 3.674401 3.323631 3.756252 4.191273 14 O 2.982109 3.973768 4.217448 4.353127 3.769919 15 O 4.580385 4.634294 3.503635 3.478664 4.532925 16 H 4.604028 6.004026 4.922649 2.701157 1.080346 17 H 4.045755 5.936543 5.611529 4.022950 1.080340 18 H 4.921571 5.561006 3.717497 1.080673 2.700739 19 H 4.881003 4.766210 2.437797 1.080452 4.022878 11 12 13 14 15 11 H 0.000000 12 H 2.492201 0.000000 13 S 4.214986 4.102214 0.000000 14 O 3.244358 3.500736 1.410945 0.000000 15 O 5.255221 5.388526 1.410206 2.617800 0.000000 16 H 3.719548 5.562581 4.626171 4.433541 4.642841 17 H 2.437809 4.764771 4.828261 4.117098 5.302500 18 H 4.925997 6.004097 4.395133 4.832989 3.999458 19 H 5.615534 5.939590 4.133817 4.994660 3.633435 16 17 18 19 16 H 0.000000 17 H 1.801346 0.000000 18 H 2.083296 3.724015 0.000000 19 H 3.723792 5.103135 1.801040 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): 1.2296428 0.9414454 0.8320890 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 339.8140332874 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.889366671652E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-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 0.000577070 0.000171818 0.000402659 2 6 0.000796252 0.000206125 0.000591312 3 6 0.000625037 0.000170657 0.000444033 4 6 0.000732267 0.000196902 0.000489685 5 6 0.001260779 0.000300305 0.000917846 6 6 0.000849289 0.000204457 0.000613778 7 1 0.000034616 0.000011026 0.000020213 8 1 0.000074665 0.000018824 0.000055381 9 6 0.000171036 0.000093726 0.000058904 10 6 0.000053609 0.000079998 0.000049450 11 1 0.000149568 0.000024414 0.000132403 12 1 0.000078861 0.000017727 0.000059360 13 16 -0.002193475 -0.000750817 -0.002094600 14 8 -0.002483523 -0.000395549 -0.001833781 15 8 -0.000677836 -0.000377646 0.000137346 16 1 -0.000047425 0.000012938 -0.000030076 17 1 0.000005048 0.000004765 0.000003114 18 1 -0.000008211 0.000005333 -0.000010204 19 1 0.000002372 0.000004998 -0.000006823 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483523 RMS 0.000686118 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 = 0.004475673 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 6.40694 # 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 -0.135126 1.293308 1.661116 2 6 0 0.041790 -0.042441 1.714179 3 6 0 0.950649 -0.751248 0.795048 4 6 0 1.614994 0.060583 -0.259351 5 6 0 1.344737 1.510230 -0.262065 6 6 0 0.536071 2.093423 0.644689 7 1 0 -0.783220 1.817311 2.362428 8 1 0 -0.455614 -0.654734 2.467519 9 6 0 1.158849 -2.070907 0.937705 10 6 0 2.426388 -0.476211 -1.185699 11 1 0 1.827898 2.090521 -1.049338 12 1 0 0.341933 3.164242 0.638862 13 16 0 -1.720731 -0.185006 -0.591357 14 8 0 -1.145893 0.755580 -1.471287 15 8 0 -1.936873 -1.578220 -0.584542 16 1 0 2.660469 -1.529431 -1.241085 17 1 0 2.908322 0.103812 -1.959283 18 1 0 1.817614 -2.645877 0.302660 19 1 0 0.675909 -2.671038 1.695328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.471678 1.474189 0.000000 4 C 2.875888 2.525946 1.487340 0.000000 5 C 2.436324 2.830900 2.527266 1.474626 0.000000 6 C 1.457330 2.439269 2.878651 2.472611 1.347686 7 H 1.089240 2.135310 3.472820 3.963742 3.392707 8 H 2.132573 1.090796 2.187247 3.497845 3.921601 9 C 3.676363 2.442418 1.343577 2.486818 3.781342 10 C 4.218638 3.779385 2.485318 1.343364 2.443157 11 H 3.440287 3.921317 3.499567 2.188619 1.090863 12 H 2.184715 3.395468 3.965601 3.472776 2.133786 13 S 3.126211 2.905564 3.062519 3.361192 3.518431 14 O 3.335079 3.492080 3.435446 3.094238 2.869661 15 O 4.066319 3.399683 3.305289 3.925199 4.517906 16 H 4.919957 4.219265 2.770359 2.141252 3.453863 17 H 4.876963 4.661836 3.485677 2.136430 2.702472 18 H 4.601715 3.453088 2.140956 2.771612 4.220871 19 H 4.046602 2.704068 2.138125 3.487750 4.664945 6 7 8 9 10 6 C 0.000000 7 H 2.183436 0.000000 8 H 3.443619 2.495872 0.000000 9 C 4.220824 4.573807 2.636734 0.000000 10 C 3.677858 5.305755 4.656587 2.942543 0.000000 11 H 2.130388 4.304966 5.011899 4.659769 2.639109 12 H 1.088291 2.459852 4.308671 5.306925 4.574590 13 S 3.436889 3.689587 3.343335 3.766516 4.199600 14 O 3.015987 3.994518 4.240243 4.370825 3.789467 15 O 4.594281 4.641679 3.515968 3.484749 4.540249 16 H 4.603725 6.003747 4.922277 2.700960 1.080340 17 H 4.045590 5.936392 5.611420 4.022760 1.080333 18 H 4.921412 5.561208 3.717369 1.080668 2.700606 19 H 4.880930 4.766482 2.437643 1.080454 4.022656 11 12 13 14 15 11 H 0.000000 12 H 2.492186 0.000000 13 S 4.240346 4.121346 0.000000 14 O 3.286874 3.531007 1.410467 0.000000 15 O 5.277234 5.401909 1.409897 2.618891 0.000000 16 H 3.719407 5.562407 4.628665 4.445521 4.644242 17 H 2.437688 4.764760 4.835573 4.135166 5.309902 18 H 4.925593 6.004011 4.401709 4.847595 4.002898 19 H 5.615399 5.939541 4.141638 5.008804 3.635751 16 17 18 19 16 H 0.000000 17 H 1.801311 0.000000 18 H 2.083268 3.723818 0.000000 19 H 3.723475 5.102905 1.801013 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): 1.2275832 0.9327048 0.8260120 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 339.3293800865 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.926001770739E-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=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 0.000575266 0.000165411 0.000400263 2 6 0.000698170 0.000179702 0.000511325 3 6 0.000556428 0.000152335 0.000390519 4 6 0.000649480 0.000174641 0.000432237 5 6 0.001115921 0.000259478 0.000808546 6 6 0.000821342 0.000194072 0.000597070 7 1 0.000038156 0.000011456 0.000023772 8 1 0.000061672 0.000015687 0.000045429 9 6 0.000194048 0.000092625 0.000085742 10 6 0.000086390 0.000085884 0.000068042 11 1 0.000129403 0.000020831 0.000113283 12 1 0.000079138 0.000016953 0.000059674 13 16 -0.002071319 -0.000676740 -0.001932773 14 8 -0.002285670 -0.000386068 -0.001683359 15 8 -0.000625637 -0.000336648 0.000104771 16 1 -0.000036678 0.000013080 -0.000023371 17 1 0.000008615 0.000005988 0.000005696 18 1 -0.000001260 0.000005697 -0.000004658 19 1 0.000006533 0.000005616 -0.000002208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285670 RMS 0.000632314 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 = 0.004186731 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 6.71204 # 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 -0.128183 1.295123 1.666047 2 6 0 0.049841 -0.040286 1.720031 3 6 0 0.957011 -0.749317 0.799523 4 6 0 1.622244 0.062681 -0.254139 5 6 0 1.357504 1.513231 -0.252663 6 6 0 0.545929 2.095715 0.651764 7 1 0 -0.777537 1.819031 2.366215 8 1 0 -0.447499 -0.652580 2.473385 9 6 0 1.161349 -2.069923 0.938905 10 6 0 2.427774 -0.475190 -1.184981 11 1 0 1.846307 2.094622 -1.035612 12 1 0 0.353433 3.166878 0.647434 13 16 0 -1.730005 -0.187953 -0.599800 14 8 0 -1.165841 0.752333 -1.486241 15 8 0 -1.942439 -1.581370 -0.583696 16 1 0 2.656484 -1.529361 -1.244447 17 1 0 2.909856 0.104831 -1.958465 18 1 0 1.818062 -2.645363 0.302172 19 1 0 0.677072 -2.670406 1.695396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.471487 1.474116 0.000000 4 C 2.875764 2.525946 1.487306 0.000000 5 C 2.436449 2.831063 2.527175 1.474511 0.000000 6 C 1.457445 2.439222 2.878373 2.472315 1.347564 7 H 1.089209 2.135221 3.472693 3.963580 3.392703 8 H 2.132441 1.090776 2.187195 3.497831 3.921748 9 C 3.676298 2.442342 1.343570 2.486721 3.781178 10 C 4.218445 3.779259 2.485265 1.343373 2.443054 11 H 3.440461 3.921568 3.499508 2.188536 1.090850 12 H 2.184718 3.395370 3.965353 3.472571 2.133748 13 S 3.146333 2.927674 3.081119 3.379330 3.542209 14 O 3.362778 3.519419 3.462105 3.125237 2.909974 15 O 4.077632 3.413397 3.318497 3.939350 4.536051 16 H 4.919659 4.219011 2.770286 2.141252 3.453744 17 H 4.876839 4.661768 3.485637 2.136457 2.702434 18 H 4.601679 3.453021 2.140971 2.771522 4.220647 19 H 4.046568 2.703989 2.138115 3.487665 4.664841 6 7 8 9 10 6 C 0.000000 7 H 2.183451 0.000000 8 H 3.443593 2.495850 0.000000 9 C 4.220632 4.573889 2.636643 0.000000 10 C 3.677570 5.305512 4.656426 2.942430 0.000000 11 H 2.130310 4.304989 5.012158 4.659541 2.639005 12 H 1.088330 2.459673 4.308578 5.306766 4.574417 13 S 3.458529 3.705728 3.362315 3.777480 4.208571 14 O 3.050557 4.016222 4.262444 4.388881 3.809414 15 O 4.608611 4.649914 3.527498 3.491490 4.547960 16 H 4.603394 6.003424 4.921964 2.700862 1.080334 17 H 4.045376 5.936178 5.611310 4.022634 1.080326 18 H 4.921216 5.561315 3.717273 1.080662 2.700560 19 H 4.880807 4.766648 2.437530 1.080455 4.022500 11 12 13 14 15 11 H 0.000000 12 H 2.492197 0.000000 13 S 4.264984 4.141400 0.000000 14 O 3.328339 3.562414 1.410034 0.000000 15 O 5.298278 5.415955 1.409610 2.619897 0.000000 16 H 3.719308 5.562186 4.632087 4.458111 4.646438 17 H 2.437635 4.764676 4.843553 4.153740 5.317709 18 H 4.925234 6.003873 4.409218 4.862760 4.007270 19 H 5.615248 5.939432 4.150243 5.023374 3.638969 16 17 18 19 16 H 0.000000 17 H 1.801278 0.000000 18 H 2.083373 3.723716 0.000000 19 H 3.723269 5.102741 1.800988 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): 1.2256118 0.9239299 0.8198727 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 338.8459532097 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.959605385282E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 0.000566886 0.000157792 0.000394983 2 6 0.000617488 0.000157990 0.000446978 3 6 0.000497619 0.000136580 0.000345498 4 6 0.000576544 0.000155335 0.000382318 5 6 0.000986459 0.000224540 0.000711596 6 6 0.000785337 0.000182747 0.000574120 7 1 0.000040527 0.000011610 0.000026438 8 1 0.000051586 0.000013278 0.000037614 9 6 0.000210368 0.000090073 0.000105147 10 6 0.000111199 0.000087937 0.000081687 11 1 0.000111840 0.000017883 0.000096529 12 1 0.000077776 0.000015807 0.000058730 13 16 -0.001956961 -0.000610063 -0.001787061 14 8 -0.002095387 -0.000373557 -0.001540291 15 8 -0.000578713 -0.000299140 0.000074969 16 1 -0.000027671 0.000012743 -0.000017744 17 1 0.000011216 0.000006654 0.000007534 18 1 0.000003986 0.000005872 -0.000000504 19 1 0.000009901 0.000005919 0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095387 RMS 0.000582869 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 = 0.003928912 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.01716 # 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 -0.120757 1.297004 1.671321 2 6 0 0.057640 -0.038205 1.725645 3 6 0 0.963236 -0.747453 0.803858 4 6 0 1.629281 0.064702 -0.249125 5 6 0 1.369785 1.516085 -0.243640 6 6 0 0.556159 2.098044 0.659125 7 1 0 -0.771006 1.820868 2.370646 8 1 0 -0.440022 -0.650563 2.478705 9 6 0 1.164244 -2.068856 0.940420 10 6 0 2.429531 -0.474059 -1.184006 11 1 0 1.863552 2.098419 -1.022747 12 1 0 0.365630 3.169599 0.656536 13 16 0 -1.739557 -0.190845 -0.608308 14 8 0 -1.185722 0.748932 -1.501152 15 8 0 -1.948060 -1.584451 -0.583057 16 1 0 2.653314 -1.529063 -1.247230 17 1 0 2.911847 0.106004 -1.957304 18 1 0 1.819191 -2.644695 0.302243 19 1 0 0.678827 -2.669629 1.695950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.471303 1.474051 0.000000 4 C 2.875642 2.525938 1.487274 0.000000 5 C 2.436553 2.831188 2.527081 1.474409 0.000000 6 C 1.457540 2.439169 2.878109 2.472041 1.347460 7 H 1.089179 2.135142 3.472562 3.963419 3.392693 8 H 2.132326 1.090756 2.187152 3.497810 3.921852 9 C 3.676201 2.442272 1.343562 2.486633 3.781011 10 C 4.218238 3.779141 2.485231 1.343379 2.442954 11 H 3.440604 3.921752 3.499435 2.188465 1.090838 12 H 2.184714 3.395270 3.965114 3.472379 2.133718 13 S 3.167163 2.949670 3.099857 3.397556 3.565754 14 O 3.391035 3.546513 3.488590 3.155944 2.949656 15 O 4.089504 3.426925 3.331627 3.953300 4.553748 16 H 4.919356 4.218787 2.770241 2.141248 3.453631 17 H 4.876689 4.661696 3.485612 2.136482 2.702393 18 H 4.601604 3.452959 2.140982 2.771444 4.220432 19 H 4.046494 2.703913 2.138102 3.487585 4.664723 6 7 8 9 10 6 C 0.000000 7 H 2.183460 0.000000 8 H 3.443557 2.495836 0.000000 9 C 4.220420 4.573914 2.636578 0.000000 10 C 3.677278 5.305250 4.656280 2.942365 0.000000 11 H 2.130251 4.305002 5.012337 4.659317 2.638936 12 H 1.088365 2.459510 4.308481 5.306579 4.574224 13 S 3.480762 3.722801 3.380796 3.789135 4.218168 14 O 3.085619 4.038794 4.284147 4.407214 3.829667 15 O 4.623299 4.658971 3.538462 3.498866 4.556031 16 H 4.603059 6.003084 4.921695 2.700836 1.080328 17 H 4.045144 5.935934 5.611203 4.022553 1.080320 18 H 4.920994 5.561354 3.717202 1.080655 2.700576 19 H 4.880651 4.766738 2.437449 1.080456 4.022393 11 12 13 14 15 11 H 0.000000 12 H 2.492226 0.000000 13 S 4.288926 4.162238 0.000000 14 O 3.368688 3.594709 1.409640 0.000000 15 O 5.318388 5.430538 1.409343 2.620827 0.000000 16 H 3.719240 5.561946 4.636417 4.471234 4.649390 17 H 2.437630 4.764556 4.852162 4.172710 5.325870 18 H 4.924906 6.003697 4.417598 4.878364 4.012487 19 H 5.615084 5.939281 4.159634 5.038309 3.643078 16 17 18 19 16 H 0.000000 17 H 1.801246 0.000000 18 H 2.083569 3.723680 0.000000 19 H 3.723144 5.102625 1.800964 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): 1.2237183 0.9151357 0.8136815 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 338.3641608250 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.990441398642E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.000553093 0.000149095 0.000387056 2 6 0.000552272 0.000140289 0.000396312 3 6 0.000447828 0.000122920 0.000308205 4 6 0.000512825 0.000138536 0.000339285 5 6 0.000871069 0.000194755 0.000626089 6 6 0.000743065 0.000170568 0.000545970 7 1 0.000041894 0.000011504 0.000028292 8 1 0.000044042 0.000011474 0.000031723 9 6 0.000220423 0.000086442 0.000118203 10 6 0.000128707 0.000087259 0.000091069 11 1 0.000096569 0.000015447 0.000082011 12 1 0.000075040 0.000014422 0.000056709 13 16 -0.001849660 -0.000550136 -0.001655389 14 8 -0.001913553 -0.000358570 -0.001405687 15 8 -0.000536467 -0.000264913 0.000047777 16 1 -0.000020248 0.000012109 -0.000013083 17 1 0.000012913 0.000006917 0.000008719 18 1 0.000007690 0.000005888 0.000002448 19 1 0.000012497 0.000005993 0.000004292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913553 RMS 0.000537396 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 = 0.003706707 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.32227 # 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 -0.112891 1.298942 1.676926 2 6 0 0.065287 -0.036181 1.731112 3 6 0 0.969366 -0.745644 0.808095 4 6 0 1.636127 0.066654 -0.244283 5 6 0 1.381586 1.518801 -0.234990 6 6 0 0.566659 2.100389 0.666706 7 1 0 -0.763695 1.822808 2.375688 8 1 0 -0.432974 -0.648651 2.483656 9 6 0 1.167496 -2.067721 0.942215 10 6 0 2.431622 -0.472843 -1.182799 11 1 0 1.879682 2.101935 -1.010718 12 1 0 0.378332 3.172369 0.666034 13 16 0 -1.749394 -0.193680 -0.616899 14 8 0 -1.205459 0.745394 -1.515976 15 8 0 -1.953746 -1.587457 -0.582641 16 1 0 2.650901 -1.528575 -1.249468 17 1 0 2.914225 0.107291 -1.955855 18 1 0 1.820893 -2.643903 0.302771 19 1 0 0.681139 -2.668732 1.696951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.471129 1.473994 0.000000 4 C 2.875525 2.525926 1.487245 0.000000 5 C 2.436642 2.831284 2.526986 1.474316 0.000000 6 C 1.457618 2.439112 2.877858 2.471790 1.347371 7 H 1.089151 2.135071 3.472433 3.963265 3.392682 8 H 2.132225 1.090736 2.187114 3.497784 3.921926 9 C 3.676086 2.442208 1.343552 2.486553 3.780844 10 C 4.218032 3.779034 2.485211 1.343384 2.442860 11 H 3.440724 3.921888 3.499352 2.188404 1.090826 12 H 2.184704 3.395170 3.964887 3.472203 2.133694 13 S 3.188682 2.971705 3.118802 3.415899 3.589078 14 O 3.419757 3.573407 3.514877 3.186299 2.988626 15 O 4.101912 3.440408 3.344754 3.967084 4.571011 16 H 4.919063 4.218590 2.770218 2.141242 3.453524 17 H 4.876531 4.661626 3.485597 2.136507 2.702354 18 H 4.601505 3.452901 2.140990 2.771376 4.220222 19 H 4.046396 2.703843 2.138085 3.487510 4.664595 6 7 8 9 10 6 C 0.000000 7 H 2.183463 0.000000 8 H 3.443515 2.495825 0.000000 9 C 4.220196 4.573900 2.636533 0.000000 10 C 3.676994 5.304988 4.656148 2.942335 0.000000 11 H 2.130208 4.305009 5.012460 4.659098 2.638889 12 H 1.088397 2.459361 4.308382 5.306374 4.574031 13 S 3.503498 3.740775 3.399029 3.801462 4.228365 14 O 3.120980 4.062145 4.305479 4.425747 3.850126 15 O 4.638267 4.668815 3.549124 3.506850 4.564428 16 H 4.602735 6.002749 4.921460 2.700860 1.080323 17 H 4.044914 5.935684 5.611100 4.022504 1.080313 18 H 4.920758 5.561347 3.717150 1.080648 2.700631 19 H 4.880474 4.766776 2.437392 1.080455 4.022322 11 12 13 14 15 11 H 0.000000 12 H 2.492264 0.000000 13 S 4.312208 4.183709 0.000000 14 O 3.407871 3.627639 1.409278 0.000000 15 O 5.337606 5.445523 1.409094 2.621687 0.000000 16 H 3.719192 5.561708 4.641626 4.484805 4.653053 17 H 2.437656 4.764426 4.861350 4.191952 5.334325 18 H 4.924600 6.003496 4.426775 4.894281 4.018449 19 H 5.614912 5.939103 4.169805 5.053554 3.648056 16 17 18 19 16 H 0.000000 17 H 1.801216 0.000000 18 H 2.083823 3.723685 0.000000 19 H 3.723077 5.102544 1.800942 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): 1.2218924 0.9063347 0.8074483 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 337.8842787359 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.101874622255E-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 0.000535166 0.000139642 0.000376948 2 6 0.000500423 0.000125830 0.000357269 3 6 0.000406031 0.000110977 0.000277734 4 6 0.000457440 0.000123827 0.000302404 5 6 0.000768397 0.000169402 0.000550951 6 6 0.000696330 0.000157776 0.000513928 7 1 0.000042440 0.000011177 0.000029445 8 1 0.000038630 0.000010135 0.000027516 9 6 0.000224950 0.000082024 0.000126013 10 6 0.000139845 0.000084727 0.000096932 11 1 0.000083283 0.000013432 0.000069517 12 1 0.000071231 0.000012933 0.000053843 13 16 -0.001748685 -0.000496352 -0.001536029 14 8 -0.001741216 -0.000341735 -0.001280467 15 8 -0.000498334 -0.000233674 0.000023089 16 1 -0.000014215 0.000011297 -0.000009259 17 1 0.000013821 0.000006905 0.000009359 18 1 0.000010061 0.000005777 0.000004396 19 1 0.000014401 0.000005901 0.000006412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748685 RMS 0.000495593 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 = 0.003519336 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.62739 # 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 -0.104625 1.300924 1.682846 2 6 0 0.072886 -0.034199 1.736529 3 6 0 0.975448 -0.743879 0.812278 4 6 0 1.642804 0.068543 -0.239588 5 6 0 1.392916 1.521386 -0.226699 6 6 0 0.577332 2.102735 0.674442 7 1 0 -0.755671 1.824834 2.381306 8 1 0 -0.426140 -0.646810 2.488420 9 6 0 1.171068 -2.066536 0.944254 10 6 0 2.434005 -0.471563 -1.181384 11 1 0 1.894743 2.105194 -0.999495 12 1 0 0.391350 3.175152 0.675795 13 16 0 -1.759521 -0.196455 -0.625588 14 8 0 -1.224983 0.741734 -1.530685 15 8 0 -1.959509 -1.590382 -0.582464 16 1 0 2.649186 -1.527929 -1.251198 17 1 0 2.916909 0.108659 -1.954175 18 1 0 1.823051 -2.643019 0.303654 19 1 0 0.683969 -2.667739 1.698356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.470965 1.473942 0.000000 4 C 2.875417 2.525913 1.487217 0.000000 5 C 2.436718 2.831358 2.526891 1.474233 0.000000 6 C 1.457684 2.439053 2.877622 2.471562 1.347294 7 H 1.089123 2.135005 3.472306 3.963121 3.392669 8 H 2.132133 1.090716 2.187081 3.497754 3.921978 9 C 3.675962 2.442150 1.343542 2.486479 3.780679 10 C 4.217839 3.778939 2.485202 1.343389 2.442772 11 H 3.440825 3.921989 3.499264 2.188351 1.090815 12 H 2.184691 3.395072 3.964670 3.472043 2.133675 13 S 3.210870 2.993933 3.138022 3.434390 3.612194 14 O 3.448866 3.600169 3.540963 3.216259 3.026819 15 O 4.114836 3.453992 3.357952 3.980736 4.587856 16 H 4.918791 4.218420 2.770211 2.141234 3.453424 17 H 4.876380 4.661563 3.485592 2.136530 2.702318 18 H 4.601391 3.452847 2.140996 2.771312 4.220019 19 H 4.046283 2.703777 2.138067 3.487439 4.664462 6 7 8 9 10 6 C 0.000000 7 H 2.183463 0.000000 8 H 3.443467 2.495814 0.000000 9 C 4.219969 4.573861 2.636502 0.000000 10 C 3.676729 5.304737 4.656028 2.942326 0.000000 11 H 2.130175 4.305011 5.012543 4.658884 2.638857 12 H 1.088425 2.459225 4.308283 5.306159 4.573847 13 S 3.526646 3.759619 3.417275 3.814441 4.239133 14 O 3.156461 4.086200 4.326593 4.444408 3.870697 15 O 4.653438 4.679408 3.559758 3.515410 4.573120 16 H 4.602433 6.002430 4.921254 2.700915 1.080318 17 H 4.044699 5.935444 5.611003 4.022477 1.080305 18 H 4.920517 5.561309 3.717111 1.080640 2.700708 19 H 4.880285 4.766780 2.437354 1.080454 4.022277 11 12 13 14 15 11 H 0.000000 12 H 2.492307 0.000000 13 S 4.334863 4.205660 0.000000 14 O 3.445850 3.660958 1.408946 0.000000 15 O 5.355974 5.460776 1.408860 2.622482 0.000000 16 H 3.719156 5.561483 4.647678 4.498741 4.657379 17 H 2.437701 4.764301 4.871060 4.211341 5.343012 18 H 4.924314 6.003280 4.436664 4.910384 4.025048 19 H 5.614737 5.938908 4.180741 5.069054 3.653876 16 17 18 19 16 H 0.000000 17 H 1.801186 0.000000 18 H 2.084104 3.723715 0.000000 19 H 3.723052 5.102488 1.800920 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): 1.2201233 0.8975373 0.8011825 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 337.4064756155 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.104473547382E-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 0.000514404 0.000129820 0.000365296 2 6 0.000459771 0.000113886 0.000327835 3 6 0.000371086 0.000100443 0.000253068 4 6 0.000409362 0.000110869 0.000270904 5 6 0.000677055 0.000147767 0.000485000 6 6 0.000646879 0.000144695 0.000479379 7 1 0.000042351 0.000010678 0.000030036 8 1 0.000034943 0.000009125 0.000024734 9 6 0.000224874 0.000077063 0.000129658 10 6 0.000145712 0.000081008 0.000100031 11 1 0.000071704 0.000011757 0.000058806 12 1 0.000066640 0.000011455 0.000050364 13 16 -0.001653345 -0.000448049 -0.001427562 14 8 -0.001579374 -0.000323650 -0.001165301 15 8 -0.000463808 -0.000205227 0.000000858 16 1 -0.000009368 0.000010394 -0.000006140 17 1 0.000014076 0.000006712 0.000009564 18 1 0.000011338 0.000005561 0.000005533 19 1 0.000015699 0.000005691 0.000007937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653345 RMS 0.000457220 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 = 0.003362432 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.93252 # 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 -0.095993 1.302939 1.689071 2 6 0 0.080539 -0.032246 1.741988 3 6 0 0.981528 -0.742152 0.816452 4 6 0 1.649333 0.070377 -0.235010 5 6 0 1.403776 1.523849 -0.218759 6 6 0 0.588080 2.105061 0.682270 7 1 0 -0.746993 1.826928 2.387473 8 1 0 -0.419308 -0.645011 2.493179 9 6 0 1.174919 -2.065316 0.946506 10 6 0 2.436639 -0.470235 -1.179781 11 1 0 1.908770 2.108217 -0.989050 12 1 0 0.404505 3.177914 0.685688 13 16 0 -1.769939 -0.199167 -0.634389 14 8 0 -1.244236 0.737965 -1.545259 15 8 0 -1.965357 -1.593222 -0.582541 16 1 0 2.648112 -1.527152 -1.252452 17 1 0 2.919819 0.110081 -1.952318 18 1 0 1.825549 -2.642076 0.304793 19 1 0 0.687273 -2.666672 1.700128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347844 0.000000 3 C 2.470813 1.473895 0.000000 4 C 2.875320 2.525900 1.487192 0.000000 5 C 2.436786 2.831417 2.526799 1.474158 0.000000 6 C 1.457739 2.438992 2.877400 2.471356 1.347227 7 H 1.089097 2.134945 3.472185 3.962988 3.392656 8 H 2.132049 1.090694 2.187051 3.497724 3.922014 9 C 3.675836 2.442096 1.343532 2.486410 3.780519 10 C 4.217663 3.778859 2.485203 1.343392 2.442691 11 H 3.440913 3.922064 3.499174 2.188304 1.090804 12 H 2.184675 3.394975 3.964464 3.471897 2.133659 13 S 3.233710 3.016504 3.157585 3.453054 3.635106 14 O 3.478296 3.626879 3.566854 3.245792 3.064177 15 O 4.128255 3.467819 3.371295 3.994286 4.604294 16 H 4.918545 4.218275 2.770214 2.141225 3.453331 17 H 4.876244 4.661510 3.485593 2.136553 2.702287 18 H 4.601271 3.452796 2.140999 2.771253 4.219826 19 H 4.046164 2.703716 2.138048 3.487371 4.664330 6 7 8 9 10 6 C 0.000000 7 H 2.183460 0.000000 8 H 3.443417 2.495803 0.000000 9 C 4.219745 4.573806 2.636480 0.000000 10 C 3.676486 5.304505 4.655923 2.942332 0.000000 11 H 2.130151 4.305011 5.012597 4.658679 2.638832 12 H 1.088451 2.459102 4.308183 5.305943 4.573679 13 S 3.550114 3.779303 3.435792 3.828045 4.250439 14 O 3.191899 4.110897 4.347656 4.463136 3.891293 15 O 4.668735 4.690717 3.570634 3.524513 4.582070 16 H 4.602157 6.002137 4.921076 2.700987 1.080313 17 H 4.044503 5.935223 5.610916 4.022463 1.080298 18 H 4.920277 5.561253 3.717080 1.080632 2.700793 19 H 4.880094 4.766761 2.437328 1.080451 4.022250 11 12 13 14 15 11 H 0.000000 12 H 2.492352 0.000000 13 S 4.356915 4.227941 0.000000 14 O 3.482586 3.694431 1.408640 0.000000 15 O 5.373524 5.476166 1.408640 2.623218 0.000000 16 H 3.719128 5.561278 4.654538 4.512966 4.662321 17 H 2.437756 4.764188 4.881230 4.230755 5.351866 18 H 4.924047 6.003060 4.447179 4.926555 4.032173 19 H 5.614562 5.938707 4.192427 5.084763 3.660508 16 17 18 19 16 H 0.000000 17 H 1.801158 0.000000 18 H 2.084388 3.723754 0.000000 19 H 3.723052 5.102449 1.800899 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): 1.2184002 0.8887528 0.7948933 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 336.9308543967 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.chk" B after Tr= 0.000531 0.000158 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) = -0.106860920775E-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 0.000491995 0.000119986 0.000352768 2 6 0.000428241 0.000103822 0.000306106 3 6 0.000341820 0.000091079 0.000233216 4 6 0.000367524 0.000099385 0.000244012 5 6 0.000595677 0.000129211 0.000427054 6 6 0.000596325 0.000131661 0.000443664 7 1 0.000041809 0.000010070 0.000030206 8 1 0.000032590 0.000008330 0.000023100 9 6 0.000221168 0.000071750 0.000130115 10 6 0.000147426 0.000076586 0.000101060 11 1 0.000061572 0.000010355 0.000049628 12 1 0.000061549 0.000010080 0.000046503 13 16 -0.001562971 -0.000404608 -0.001328833 14 8 -0.001428849 -0.000304882 -0.001060523 15 8 -0.000432458 -0.000179365 -0.000018953 16 1 -0.000005498 0.000009458 -0.000003604 17 1 0.000013825 0.000006410 0.000009447 18 1 0.000011747 0.000005273 0.000006047 19 1 0.000016508 0.000005400 0.000008989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562971 RMS 0.000422074 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 = 0.003231665 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 8.23764 # 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 -0.087023 1.304976 1.695594 2 6 0 0.088342 -0.030311 1.747581 3 6 0 0.987647 -0.740455 0.820659 4 6 0 1.655731 0.072160 -0.230527 5 6 0 1.414163 1.526194 -0.211163 6 6 0 0.598816 2.107352 0.690131 7 1 0 -0.737707 1.829074 2.394168 8 1 0 -0.412277 -0.643223 2.498105 9 6 0 1.179009 -2.064077 0.948938 10 6 0 2.439487 -0.468872 -1.178009 11 1 0 1.921785 2.111021 -0.979361 12 1 0 0.417627 3.180625 0.695596 13 16 0 -1.780646 -0.201811 -0.643314 14 8 0 -1.263166 0.734103 -1.559692 15 8 0 -1.971297 -1.595970 -0.582884 16 1 0 2.647627 -1.526266 -1.253256 17 1 0 2.922879 0.111535 -1.950334 18 1 0 1.828272 -2.641102 0.306093 19 1 0 0.691011 -2.665553 1.702231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.470671 1.473852 0.000000 4 C 2.875233 2.525890 1.487169 0.000000 5 C 2.436846 2.831464 2.526711 1.474091 0.000000 6 C 1.457786 2.438932 2.877192 2.471171 1.347169 7 H 1.089071 2.134888 3.472069 3.962867 3.392644 8 H 2.131970 1.090673 2.187023 3.497694 3.922039 9 C 3.675711 2.442046 1.343522 2.486345 3.780367 10 C 4.217509 3.778796 2.485210 1.343396 2.442615 11 H 3.440989 3.922121 3.499086 2.188262 1.090794 12 H 2.184657 3.394880 3.964270 3.471766 2.133645 13 S 3.257185 3.039557 3.177546 3.471907 3.657808 14 O 3.508004 3.653623 3.592568 3.274875 3.100650 15 O 4.142154 3.482021 3.384847 4.007760 4.620327 16 H 4.918329 4.218157 2.770227 2.141215 3.453246 17 H 4.876126 4.661469 3.485600 2.136575 2.702258 18 H 4.601152 3.452749 2.141001 2.771195 4.219644 19 H 4.046046 2.703658 2.138028 3.487307 4.664201 6 7 8 9 10 6 C 0.000000 7 H 2.183456 0.000000 8 H 3.443363 2.495789 0.000000 9 C 4.219530 4.573743 2.636463 0.000000 10 C 3.676268 5.304298 4.655832 2.942344 0.000000 11 H 2.130133 4.305009 5.012632 4.658487 2.638811 12 H 1.088473 2.458990 4.308085 5.305732 4.573527 13 S 3.573814 3.799804 3.454822 3.842246 4.262246 14 O 3.227149 4.136191 4.368839 4.481880 3.911837 15 O 4.684084 4.702713 3.582006 3.534123 4.591246 16 H 4.601909 6.001875 4.920924 2.701063 1.080309 17 H 4.044330 5.935026 5.610841 4.022455 1.080290 18 H 4.920047 5.561185 3.717055 1.080625 2.700875 19 H 4.879905 4.766728 2.437310 1.080447 4.022233 11 12 13 14 15 11 H 0.000000 12 H 2.492395 0.000000 13 S 4.378369 4.250407 0.000000 14 O 3.518040 3.727850 1.408356 0.000000 15 O 5.390275 5.491569 1.408431 2.623898 0.000000 16 H 3.719102 5.561093 4.662168 4.527413 4.667838 17 H 2.437811 4.764090 4.891792 4.250078 5.360825 18 H 4.923801 6.002845 4.458228 4.942686 4.039716 19 H 5.614393 5.938506 4.204842 5.100648 3.667920 16 17 18 19 16 H 0.000000 17 H 1.801131 0.000000 18 H 2.084652 3.723794 0.000000 19 H 3.723067 5.102419 1.800878 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): 1.2167123 0.8799905 0.7885901 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 336.4574995535 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.109055530484E-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 0.000468986 0.000110449 0.000339965 2 6 0.000403908 0.000095137 0.000290362 3 6 0.000317138 0.000082677 0.000217230 4 6 0.000330907 0.000089118 0.000220982 5 6 0.000522973 0.000113211 0.000376023 6 6 0.000546029 0.000118953 0.000407961 7 1 0.000040976 0.000009397 0.000030078 8 1 0.000031233 0.000007672 0.000022349 9 6 0.000214760 0.000066262 0.000128263 10 6 0.000146036 0.000071816 0.000100630 11 1 0.000052661 0.000009171 0.000041746 12 1 0.000056210 0.000008859 0.000042469 13 16 -0.001476932 -0.000365484 -0.001238945 14 8 -0.001290203 -0.000285909 -0.000966120 15 8 -0.000403921 -0.000155892 -0.000036344 16 1 -0.000002402 0.000008521 -0.000001527 17 1 0.000013205 0.000006046 0.000009101 18 1 0.000011497 0.000004940 0.000006104 19 1 0.000016940 0.000005057 0.000009675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476932 RMS 0.000389970 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 = 0.003125739 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 8.54277 # 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 -0.077736 1.307023 1.702414 2 6 0 0.096383 -0.028385 1.753390 3 6 0 0.993840 -0.738786 0.824936 4 6 0 1.662007 0.073895 -0.226116 5 6 0 1.424065 1.528424 -0.203907 6 6 0 0.609459 2.109593 0.697974 7 1 0 -0.727847 1.831257 2.401381 8 1 0 -0.404867 -0.641425 2.503356 9 6 0 1.183299 -2.062834 0.951525 10 6 0 2.442513 -0.467488 -1.176083 11 1 0 1.933791 2.113618 -0.970419 12 1 0 0.430565 3.183260 0.705413 13 16 0 -1.791629 -0.204382 -0.652373 14 8 0 -1.281733 0.730160 -1.573984 15 8 0 -1.977334 -1.598618 -0.583503 16 1 0 2.647692 -1.525290 -1.253631 17 1 0 2.926016 0.113002 -1.948263 18 1 0 1.831114 -2.640125 0.307473 19 1 0 0.695144 -2.664401 1.704636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.470541 1.473813 0.000000 4 C 2.875158 2.525883 1.487147 0.000000 5 C 2.436900 2.831503 2.526629 1.474030 0.000000 6 C 1.457825 2.438873 2.877000 2.471005 1.347119 7 H 1.089046 2.134834 3.471959 3.962759 3.392633 8 H 2.131894 1.090650 2.186996 3.497666 3.922054 9 C 3.675592 2.441999 1.343512 2.486284 3.780228 10 C 4.217379 3.778750 2.485223 1.343399 2.442545 11 H 3.441056 3.922165 3.499002 2.188224 1.090785 12 H 2.184638 3.394789 3.964089 3.471649 2.133632 13 S 3.281279 3.063211 3.197948 3.490951 3.680276 14 O 3.537960 3.680491 3.618129 3.303489 3.136189 15 O 4.156517 3.496713 3.398660 4.021172 4.635946 16 H 4.918145 4.218066 2.770245 2.141204 3.453165 17 H 4.876029 4.661443 3.485611 2.136596 2.702232 18 H 4.601038 3.452703 2.141002 2.771140 4.219479 19 H 4.045931 2.703603 2.138009 3.487247 4.664080 6 7 8 9 10 6 C 0.000000 7 H 2.183450 0.000000 8 H 3.443307 2.495771 0.000000 9 C 4.219328 4.573675 2.636448 0.000000 10 C 3.676074 5.304117 4.655759 2.942357 0.000000 11 H 2.130119 4.305006 5.012653 4.658311 2.638788 12 H 1.088493 2.458889 4.307988 5.305533 4.573392 13 S 3.597658 3.821109 3.474586 3.857011 4.274512 14 O 3.262091 4.162059 4.390313 4.500600 3.932263 15 O 4.699416 4.715378 3.594102 3.544208 4.600614 16 H 4.601688 6.001648 4.920801 2.701132 1.080304 17 H 4.044179 5.934856 5.610781 4.022449 1.080281 18 H 4.919833 5.561114 3.717031 1.080617 2.700944 19 H 4.879726 4.766686 2.437295 1.080442 4.022221 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 S 4.399208 4.272920 0.000000 14 O 3.552161 3.761026 1.408094 0.000000 15 O 5.406228 5.506871 1.408235 2.624523 0.000000 16 H 3.719074 5.560930 4.670533 4.542033 4.673897 17 H 2.437859 4.764006 4.902677 4.269207 5.369828 18 H 4.923578 6.002642 4.469723 4.958682 4.047573 19 H 5.614234 5.938315 4.217965 5.116683 3.676087 16 17 18 19 16 H 0.000000 17 H 1.801105 0.000000 18 H 2.084875 3.723824 0.000000 19 H 3.723085 5.102395 1.800856 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): 1.2150489 0.8712601 0.7822829 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 335.9865200345 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.111075105333E-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 0.000446229 0.000101422 0.000327414 2 6 0.000385055 0.000087444 0.000279062 3 6 0.000296028 0.000075087 0.000204257 4 6 0.000298598 0.000079887 0.000201161 5 6 0.000457809 0.000099323 0.000330940 6 6 0.000497099 0.000106790 0.000373223 7 1 0.000039992 0.000008702 0.000029757 8 1 0.000030601 0.000007096 0.000022229 9 6 0.000206492 0.000060753 0.000124834 10 6 0.000142472 0.000066930 0.000099235 11 1 0.000044766 0.000008157 0.000034953 12 1 0.000050819 0.000007806 0.000038423 13 16 -0.001394627 -0.000330176 -0.001157051 14 8 -0.001163714 -0.000267163 -0.000881805 15 8 -0.000377897 -0.000134602 -0.000051375 16 1 0.000000078 0.000007606 0.000000179 17 1 0.000012340 0.000005654 0.000008620 18 1 0.000010772 0.000004596 0.000005860 19 1 0.000017088 0.000004686 0.000010085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394627 RMS 0.000360715 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 = 0.003049707 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 8.84789 # 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 -0.068147 1.309070 1.709533 2 6 0 0.104735 -0.026463 1.759487 3 6 0 1.000133 -0.737142 0.829316 4 6 0 1.668166 0.075582 -0.221760 5 6 0 1.433462 1.530541 -0.196994 6 6 0 0.619935 2.111770 0.705756 7 1 0 -0.717431 1.833463 2.409112 8 1 0 -0.396920 -0.639599 2.509070 9 6 0 1.187755 -2.061600 0.954243 10 6 0 2.445686 -0.466091 -1.174013 11 1 0 1.944772 2.116018 -0.962221 12 1 0 0.443185 3.185795 0.715047 13 16 0 -1.802870 -0.206873 -0.661572 14 8 0 -1.299908 0.726152 -1.588145 15 8 0 -1.983470 -1.601158 -0.584403 16 1 0 2.648277 -1.524237 -1.253588 17 1 0 2.929170 0.114470 -1.946140 18 1 0 1.833982 -2.639169 0.308858 19 1 0 0.699642 -2.663231 1.707321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.470423 1.473777 0.000000 4 C 2.875095 2.525880 1.487128 0.000000 5 C 2.436950 2.831535 2.526553 1.473976 0.000000 6 C 1.457859 2.438815 2.876824 2.470857 1.347075 7 H 1.089022 2.134782 3.471857 3.962664 3.392623 8 H 2.131821 1.090628 2.186971 3.497641 3.922064 9 C 3.675483 2.441953 1.343502 2.486227 3.780105 10 C 4.217272 3.778722 2.485240 1.343403 2.442478 11 H 3.441116 3.922200 3.498924 2.188189 1.090777 12 H 2.184619 3.394702 3.963923 3.471543 2.133620 13 S 3.305977 3.087561 3.218813 3.510172 3.702470 14 O 3.568152 3.707572 3.643561 3.331623 3.170749 15 O 4.171334 3.511991 3.412772 4.034527 4.651133 16 H 4.917994 4.218003 2.770268 2.141192 3.453090 17 H 4.875953 4.661434 3.485625 2.136616 2.702205 18 H 4.600932 3.452659 2.141002 2.771087 4.219335 19 H 4.045822 2.703550 2.137991 3.487189 4.663971 6 7 8 9 10 6 C 0.000000 7 H 2.183443 0.000000 8 H 3.443249 2.495747 0.000000 9 C 4.219145 4.573609 2.636431 0.000000 10 C 3.675903 5.303964 4.655707 2.942365 0.000000 11 H 2.130108 4.305003 5.012665 4.658155 2.638760 12 H 1.088511 2.458798 4.307892 5.305352 4.573273 13 S 3.621558 3.843209 3.495271 3.872300 4.287192 14 O 3.296622 4.188494 4.412237 4.519267 3.952521 15 O 4.714665 4.728700 3.607119 3.554730 4.610145 16 H 4.601494 6.001458 4.920711 2.701185 1.080300 17 H 4.044048 5.934716 5.610738 4.022440 1.080272 18 H 4.919641 5.561044 3.717006 1.080609 2.700992 19 H 4.879562 4.766640 2.437280 1.080435 4.022211 11 12 13 14 15 11 H 0.000000 12 H 2.492472 0.000000 13 S 4.419393 4.295351 0.000000 14 O 3.584892 3.793799 1.407851 0.000000 15 O 5.421367 5.521969 1.408048 2.625096 0.000000 16 H 3.719041 5.560787 4.679597 4.556790 4.680470 17 H 2.437895 4.763935 4.913815 4.288055 5.378823 18 H 4.923385 6.002459 4.481572 4.974462 4.055653 19 H 5.614092 5.938138 4.231774 5.132856 3.684981 16 17 18 19 16 H 0.000000 17 H 1.801080 0.000000 18 H 2.085039 3.723839 0.000000 19 H 3.723099 5.102371 1.800834 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): 1.2134001 0.8625724 0.7759824 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 335.5180800530 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.112936325948E-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 0.000424309 0.000093023 0.000315426 2 6 0.000370254 0.000080495 0.000270944 3 6 0.000277643 0.000068183 0.000193576 4 6 0.000269823 0.000071555 0.000183970 5 6 0.000399192 0.000087195 0.000290975 6 6 0.000450364 0.000095306 0.000340167 7 1 0.000038968 0.000008011 0.000029316 8 1 0.000030464 0.000006583 0.000022507 9 6 0.000197040 0.000055351 0.000120408 10 6 0.000137496 0.000062090 0.000097257 11 1 0.000037722 0.000007269 0.000029085 12 1 0.000045546 0.000006920 0.000034507 13 16 -0.001315523 -0.000298222 -0.001082388 14 8 -0.001049342 -0.000248974 -0.000807030 15 8 -0.000354132 -0.000115341 -0.000064121 16 1 0.000002087 0.000006729 0.000001598 17 1 0.000011332 0.000005251 0.000008075 18 1 0.000009717 0.000004272 0.000005441 19 1 0.000017039 0.000004305 0.000010287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315523 RMS 0.000334105 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 = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003008177 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 9.15301 # 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 -0.058267 1.311108 1.716958 2 6 0 0.113458 -0.024541 1.765930 3 6 0 1.006543 -0.735525 0.833823 4 6 0 1.674204 0.077220 -0.217449 5 6 0 1.442326 1.532542 -0.190432 6 6 0 0.630182 2.113872 0.713441 7 1 0 -0.706468 1.835681 2.417369 8 1 0 -0.388305 -0.637733 2.515362 9 6 0 1.192345 -2.060389 0.957073 10 6 0 2.448979 -0.464691 -1.171806 11 1 0 1.954698 2.118225 -0.954779 12 1 0 0.455375 3.188214 0.724425 13 16 0 -1.814338 -0.209281 -0.670913 14 8 0 -1.317668 0.722092 -1.602191 15 8 0 -1.989705 -1.603580 -0.585585 16 1 0 2.649360 -1.523120 -1.253132 17 1 0 2.932287 0.115925 -1.943990 18 1 0 1.836791 -2.638255 0.310189 19 1 0 0.704475 -2.662059 1.710267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.470315 1.473745 0.000000 4 C 2.875042 2.525881 1.487111 0.000000 5 C 2.436995 2.831563 2.526486 1.473927 0.000000 6 C 1.457888 2.438759 2.876665 2.470726 1.347036 7 H 1.088998 2.134731 3.471761 3.962581 3.392614 8 H 2.131750 1.090605 2.186948 3.497622 3.922069 9 C 3.675384 2.441909 1.343494 2.486174 3.780001 10 C 4.217191 3.778715 2.485261 1.343407 2.442414 11 H 3.441169 3.922228 3.498855 2.188158 1.090769 12 H 2.184600 3.394619 3.963772 3.471449 2.133608 13 S 3.331260 3.112673 3.240144 3.529538 3.724335 14 O 3.598580 3.734946 3.668892 3.359266 3.204288 15 O 4.186593 3.527929 3.427206 4.047819 4.665860 16 H 4.917878 4.217970 2.770294 2.141181 3.453018 17 H 4.875901 4.661441 3.485642 2.136636 2.702176 18 H 4.600838 3.452616 2.141001 2.771036 4.219215 19 H 4.045723 2.703498 2.137974 3.487135 4.663878 6 7 8 9 10 6 C 0.000000 7 H 2.183436 0.000000 8 H 3.443191 2.495717 0.000000 9 C 4.218985 4.573544 2.636411 0.000000 10 C 3.675754 5.303842 4.655678 2.942365 0.000000 11 H 2.130099 4.305000 5.012669 4.658023 2.638725 12 H 1.088527 2.458716 4.307798 5.305194 4.573168 13 S 3.645429 3.866099 3.517028 3.888069 4.300233 14 O 3.330663 4.215507 4.434758 4.537863 3.972571 15 O 4.729770 4.742672 3.621217 3.565657 4.619810 16 H 4.601326 6.001308 4.920657 2.701214 1.080296 17 H 4.043936 5.934606 5.610717 4.022426 1.080263 18 H 4.919474 5.560978 3.716979 1.080602 2.701012 19 H 4.879415 4.766594 2.437261 1.080428 4.022197 11 12 13 14 15 11 H 0.000000 12 H 2.492504 0.000000 13 S 4.438862 4.317585 0.000000 14 O 3.616174 3.826040 1.407627 0.000000 15 O 5.435665 5.536772 1.407873 2.625619 0.000000 16 H 3.719000 5.560663 4.689323 4.571666 4.687538 17 H 2.437914 4.763874 4.925133 4.306551 5.387761 18 H 4.923226 6.002304 4.493687 4.989965 4.063870 19 H 5.613969 5.937982 4.246240 5.149166 3.694579 16 17 18 19 16 H 0.000000 17 H 1.801056 0.000000 18 H 2.085129 3.723834 0.000000 19 H 3.723102 5.102346 1.800812 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): 1.2117569 0.8539393 0.7697003 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 335.0524146172 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.114654740408E-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 0.000403610 0.000085313 0.000304161 2 6 0.000358312 0.000074114 0.000264944 3 6 0.000261319 0.000061871 0.000184611 4 6 0.000243950 0.000064013 0.000168930 5 6 0.000346320 0.000076557 0.000255471 6 6 0.000406377 0.000084570 0.000309277 7 1 0.000037976 0.000007342 0.000028794 8 1 0.000030657 0.000006131 0.000022986 9 6 0.000186923 0.000050157 0.000115406 10 6 0.000131693 0.000057396 0.000094961 11 1 0.000031387 0.000006464 0.000024015 12 1 0.000040503 0.000006170 0.000030808 13 16 -0.001239092 -0.000269205 -0.001014171 14 8 -0.000946791 -0.000231625 -0.000741069 15 8 -0.000332427 -0.000097943 -0.000074713 16 1 0.000003735 0.000005908 0.000002791 17 1 0.000010252 0.000004843 0.000007511 18 1 0.000008438 0.000003994 0.000004947 19 1 0.000016860 0.000003930 0.000010339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239092 RMS 0.000309914 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 = 0.003012827 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 9.45813 # 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 -0.048102 1.313131 1.724696 2 6 0 0.122598 -0.022620 1.772767 3 6 0 1.013078 -0.733937 0.838472 4 6 0 1.680111 0.078807 -0.213177 5 6 0 1.450626 1.534427 -0.184228 6 6 0 0.640144 2.115888 0.721000 7 1 0 -0.694961 1.837902 2.426163 8 1 0 -0.378921 -0.635820 2.522323 9 6 0 1.197036 -2.059209 0.960000 10 6 0 2.452371 -0.463294 -1.169468 11 1 0 1.963532 2.120243 -0.948106 12 1 0 0.467041 3.190504 0.733490 13 16 0 -1.825995 -0.211597 -0.680391 14 8 0 -1.335007 0.717994 -1.616140 15 8 0 -1.996038 -1.605875 -0.587046 16 1 0 2.650928 -1.521950 -1.252263 17 1 0 2.935323 0.117359 -1.941833 18 1 0 1.839471 -2.637400 0.311417 19 1 0 0.709617 -2.660897 1.713459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.470218 1.473715 0.000000 4 C 2.875000 2.525888 1.487095 0.000000 5 C 2.437037 2.831587 2.526428 1.473883 0.000000 6 C 1.457912 2.438705 2.876522 2.470610 1.347002 7 H 1.088976 2.134682 3.471673 3.962511 3.392607 8 H 2.131679 1.090582 2.186925 3.497608 3.922070 9 C 3.675296 2.441865 1.343487 2.486125 3.779919 10 C 4.217136 3.778728 2.485284 1.343411 2.442352 11 H 3.441217 3.922251 3.498795 2.188129 1.090762 12 H 2.184581 3.394540 3.963637 3.471365 2.133597 13 S 3.357103 3.138585 3.261920 3.549001 3.745801 14 O 3.629255 3.762687 3.694148 3.386415 3.236771 15 O 4.202285 3.544578 3.441970 4.061035 4.680091 16 H 4.917796 4.217967 2.770323 2.141170 3.452950 17 H 4.875872 4.661467 3.485661 2.136656 2.702144 18 H 4.600758 3.452575 2.141001 2.770988 4.219124 19 H 4.045634 2.703445 2.137958 3.487085 4.663803 6 7 8 9 10 6 C 0.000000 7 H 2.183429 0.000000 8 H 3.443131 2.495681 0.000000 9 C 4.218849 4.573485 2.636386 0.000000 10 C 3.675625 5.303750 4.655674 2.942353 0.000000 11 H 2.130092 4.304997 5.012668 4.657918 2.638679 12 H 1.088541 2.458643 4.307706 5.305063 4.573076 13 S 3.669186 3.889777 3.539968 3.904263 4.313579 14 O 3.364157 4.243120 4.458003 4.556380 3.992392 15 O 4.744677 4.757292 3.636517 3.576953 4.629584 16 H 4.601182 6.001199 4.920641 2.701213 1.080292 17 H 4.043841 5.934528 5.610720 4.022403 1.080254 18 H 4.919338 5.560919 3.716946 1.080595 2.701000 19 H 4.879290 4.766547 2.437235 1.080419 4.022178 11 12 13 14 15 11 H 0.000000 12 H 2.492531 0.000000 13 S 4.457540 4.339512 0.000000 14 O 3.645948 3.857647 1.407421 0.000000 15 O 5.449084 5.551201 1.407707 2.626093 0.000000 16 H 3.718950 5.560557 4.699670 4.586658 4.695088 17 H 2.437912 4.763821 4.936557 4.324646 5.396602 18 H 4.923103 6.002181 4.505979 5.005143 4.072151 19 H 5.613869 5.937851 4.261328 5.165619 3.704857 16 17 18 19 16 H 0.000000 17 H 1.801033 0.000000 18 H 2.085134 3.723805 0.000000 19 H 3.723089 5.102316 1.800790 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): 1.2101120 0.8453737 0.7634485 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 334.5898255972 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.116244635307E-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 0.000384302 0.000078307 0.000293631 2 6 0.000348282 0.000068197 0.000260217 3 6 0.000246503 0.000056079 0.000176874 4 6 0.000220505 0.000057193 0.000155662 5 6 0.000298539 0.000067185 0.000223883 6 6 0.000365450 0.000074589 0.000280812 7 1 0.000037065 0.000006703 0.000028205 8 1 0.000031053 0.000005747 0.000023498 9 6 0.000176526 0.000045252 0.000110134 10 6 0.000125476 0.000052909 0.000092513 11 1 0.000025653 0.000005704 0.000019655 12 1 0.000035767 0.000005522 0.000027392 13 16 -0.001164870 -0.000242743 -0.000951597 14 8 -0.000855510 -0.000215304 -0.000683075 15 8 -0.000312608 -0.000082291 -0.000083305 16 1 0.000005092 0.000005156 0.000003795 17 1 0.000009163 0.000004440 0.000006975 18 1 0.000007018 0.000003784 0.000004460 19 1 0.000016594 0.000003572 0.000010271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164870 RMS 0.000287898 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 = 0.003069287 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 9.76325 # 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 -0.037658 1.315130 1.732754 2 6 0 0.132183 -0.020700 1.780031 3 6 0 1.019738 -0.732381 0.843276 4 6 0 1.685875 0.080340 -0.208939 5 6 0 1.458330 1.536193 -0.178393 6 6 0 0.649777 2.117811 0.728413 7 1 0 -0.682906 1.840118 2.435509 8 1 0 -0.368692 -0.633856 2.530019 9 6 0 1.201802 -2.058071 0.963009 10 6 0 2.455840 -0.461909 -1.167002 11 1 0 1.971234 2.122071 -0.942216 12 1 0 0.478110 3.192654 0.742199 13 16 0 -1.837793 -0.213817 -0.690000 14 8 0 -1.351928 0.713871 -1.630017 15 8 0 -2.002468 -1.608033 -0.588782 16 1 0 2.652970 -1.520734 -1.250980 17 1 0 2.938246 0.118764 -1.939682 18 1 0 1.841962 -2.636616 0.312505 19 1 0 0.715045 -2.659755 1.716886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470133 1.473687 0.000000 4 C 2.874968 2.525900 1.487081 0.000000 5 C 2.437075 2.831608 2.526380 1.473844 0.000000 6 C 1.457932 2.438654 2.876396 2.470509 1.346972 7 H 1.088954 2.134635 3.471592 3.962454 3.392602 8 H 2.131610 1.090559 2.186904 3.497601 3.922069 9 C 3.675222 2.441822 1.343480 2.486080 3.779860 10 C 4.217106 3.778763 2.485309 1.343415 2.442290 11 H 3.441260 3.922270 3.498746 2.188102 1.090756 12 H 2.184563 3.394467 3.963518 3.471290 2.133585 13 S 3.383474 3.165305 3.284102 3.568499 3.766790 14 O 3.660198 3.790859 3.719357 3.413073 3.268176 15 O 4.218398 3.561971 3.457063 4.074157 4.693794 16 H 4.917751 4.217997 2.770353 2.141159 3.452884 17 H 4.875867 4.661513 3.485681 2.136675 2.702109 18 H 4.600693 3.452535 2.141001 2.770942 4.219062 19 H 4.045556 2.703392 2.137944 3.487038 4.663747 6 7 8 9 10 6 C 0.000000 7 H 2.183423 0.000000 8 H 3.443071 2.495639 0.000000 9 C 4.218739 4.573430 2.636354 0.000000 10 C 3.675515 5.303691 4.655697 2.942328 0.000000 11 H 2.130086 4.304995 5.012665 4.657843 2.638622 12 H 1.088553 2.458579 4.307616 5.304961 4.572996 13 S 3.692748 3.914233 3.564157 3.920823 4.327166 14 O 3.397067 4.271361 4.482078 4.574821 4.011974 15 O 4.759340 4.772559 3.653103 3.588584 4.639445 16 H 4.601064 6.001133 4.920666 2.701179 1.080289 17 H 4.043761 5.934483 5.610749 4.022370 1.080245 18 H 4.919234 5.560868 3.716909 1.080590 2.700952 19 H 4.879188 4.766502 2.437199 1.080410 4.022152 11 12 13 14 15 11 H 0.000000 12 H 2.492553 0.000000 13 S 4.475340 4.361037 0.000000 14 O 3.674167 3.888549 1.407232 0.000000 15 O 5.461584 5.565193 1.407551 2.626521 0.000000 16 H 3.718888 5.560468 4.710592 4.601775 4.703108 17 H 2.437886 4.763775 4.948016 4.342307 5.405313 18 H 4.923022 6.002093 4.518359 5.019969 4.080434 19 H 5.613795 5.937748 4.276996 5.182228 3.715791 16 17 18 19 16 H 0.000000 17 H 1.801012 0.000000 18 H 2.085045 3.723748 0.000000 19 H 3.723056 5.102281 1.800767 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): 1.2084598 0.8368892 0.7572392 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 334.1306679551 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.117718909484E-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=2.18D-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 0.000366385 0.000071980 0.000283707 2 6 0.000339416 0.000062685 0.000256093 3 6 0.000232800 0.000050757 0.000170012 4 6 0.000199133 0.000051044 0.000143855 5 6 0.000255344 0.000058916 0.000195794 6 6 0.000327702 0.000065336 0.000254860 7 1 0.000036260 0.000006096 0.000027545 8 1 0.000031563 0.000005443 0.000023918 9 6 0.000166080 0.000040677 0.000104773 10 6 0.000119123 0.000048662 0.000089997 11 1 0.000020434 0.000004951 0.000015945 12 1 0.000031376 0.000004935 0.000024286 13 16 -0.001092413 -0.000218489 -0.000893854 14 8 -0.000774777 -0.000200156 -0.000632123 15 8 -0.000294533 -0.000068265 -0.000090085 16 1 0.000006217 0.000004495 0.000004649 17 1 0.000008094 0.000004035 0.000006485 18 1 0.000005520 0.000003659 0.000004035 19 1 0.000016276 0.000003239 0.000010106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092413 RMS 0.000267802 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 = 0.003184911 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 10.06836 # 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 -0.026942 1.317100 1.741137 2 6 0 0.142232 -0.018784 1.787741 3 6 0 1.026516 -0.730860 0.848237 4 6 0 1.691481 0.081816 -0.204736 5 6 0 1.465411 1.537836 -0.172934 6 6 0 0.659047 2.119635 0.735664 7 1 0 -0.670299 1.842325 2.445415 8 1 0 -0.357571 -0.631842 2.538492 9 6 0 1.206616 -2.056983 0.966088 10 6 0 2.459372 -0.460539 -1.164410 11 1 0 1.977766 2.123712 -0.937120 12 1 0 0.488526 3.194658 0.750525 13 16 0 -1.849676 -0.215936 -0.699725 14 8 0 -1.368445 0.709732 -1.643851 15 8 0 -2.008993 -1.610045 -0.590782 16 1 0 2.655478 -1.519479 -1.249283 17 1 0 2.941028 0.120134 -1.937544 18 1 0 1.844213 -2.635915 0.313425 19 1 0 0.720736 -2.658642 1.720536 --------------------------------------------------------------------- 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 2.874948 2.525917 1.487069 0.000000 5 C 2.437111 2.831627 2.526341 1.473809 0.000000 6 C 1.457950 2.438605 2.876287 2.470421 1.346946 7 H 1.088934 2.134588 3.471518 3.962410 3.392598 8 H 2.131541 1.090537 2.186884 3.497603 3.922066 9 C 3.675160 2.441778 1.343475 2.486038 3.779824 10 C 4.217103 3.778819 2.485336 1.343421 2.442229 11 H 3.441298 3.922287 3.498708 2.188077 1.090751 12 H 2.184546 3.394399 3.963416 3.471225 2.133574 13 S 3.410332 3.192813 3.306632 3.587961 3.787219 14 O 3.691432 3.819516 3.744549 3.439255 3.298499 15 O 4.234920 3.580119 3.472472 4.087167 4.706935 16 H 4.917741 4.218058 2.770385 2.141149 3.452820 17 H 4.875886 4.661577 3.485703 2.136693 2.702068 18 H 4.600642 3.452495 2.141001 2.770899 4.219032 19 H 4.045488 2.703338 2.137932 3.486995 4.663711 6 7 8 9 10 6 C 0.000000 7 H 2.183416 0.000000 8 H 3.443011 2.495589 0.000000 9 C 4.218656 4.573381 2.636315 0.000000 10 C 3.675425 5.303664 4.655748 2.942287 0.000000 11 H 2.130081 4.304993 5.012660 4.657798 2.638552 12 H 1.088564 2.458522 4.307530 5.304889 4.572928 13 S 3.716036 3.939451 3.589625 3.937678 4.340928 14 O 3.429379 4.300264 4.507070 4.593194 4.031325 15 O 4.773720 4.788470 3.671026 3.600519 4.649376 16 H 4.600968 6.001110 4.920732 2.701108 1.080285 17 H 4.043697 5.934471 5.610804 4.022326 1.080236 18 H 4.919162 5.560826 3.716865 1.080584 2.700866 19 H 4.879110 4.766459 2.437153 1.080400 4.022117 11 12 13 14 15 11 H 0.000000 12 H 2.492570 0.000000 13 S 4.492173 4.382073 0.000000 14 O 3.700802 3.918703 1.407060 0.000000 15 O 5.473128 5.578698 1.407405 2.626903 0.000000 16 H 3.718815 5.560396 4.722039 4.617036 4.711594 17 H 2.437836 4.763735 4.959434 4.359523 5.413871 18 H 4.922981 6.002043 4.530738 5.034427 4.088667 19 H 5.613748 5.937673 4.293192 5.199012 3.727354 16 17 18 19 16 H 0.000000 17 H 1.800992 0.000000 18 H 2.084859 3.723663 0.000000 19 H 3.723002 5.102239 1.800744 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): 1.2067973 0.8284991 0.7510839 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 333.6753237878 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.119088985509E-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=2.19D-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 0.000349745 0.000066302 0.000274201 2 6 0.000331153 0.000057521 0.000252058 3 6 0.000219901 0.000045876 0.000163739 4 6 0.000179561 0.000045512 0.000133262 5 6 0.000216335 0.000051605 0.000170858 6 6 0.000293099 0.000056757 0.000231375 7 1 0.000035554 0.000005522 0.000026789 8 1 0.000032117 0.000005231 0.000024148 9 6 0.000155746 0.000036464 0.000099436 10 6 0.000112796 0.000044676 0.000087462 11 1 0.000015668 0.000004176 0.000012840 12 1 0.000027347 0.000004381 0.000021508 13 16 -0.001021364 -0.000196132 -0.000840110 14 8 -0.000703711 -0.000186238 -0.000587299 15 8 -0.000278066 -0.000055787 -0.000095248 16 1 0.000007140 0.000003941 0.000005363 17 1 0.000007073 0.000003633 0.000006055 18 1 0.000003981 0.000003621 0.000003701 19 1 0.000015924 0.000002937 0.000009862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021364 RMS 0.000249370 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 = 0.003365989 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.37348 # 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 -0.015959 1.319038 1.749845 2 6 0 0.152749 -0.016874 1.795903 3 6 0 1.033403 -0.729378 0.853356 4 6 0 1.696915 0.083233 -0.200569 5 6 0 1.471846 1.539356 -0.167853 6 6 0 0.667926 2.121355 0.742746 7 1 0 -0.657141 1.844517 2.455885 8 1 0 -0.345531 -0.629780 2.547761 9 6 0 1.211451 -2.055948 0.969228 10 6 0 2.462951 -0.459188 -1.161694 11 1 0 1.983101 2.125166 -0.932820 12 1 0 0.498253 3.196510 0.758454 13 16 0 -1.861582 -0.217950 -0.709550 14 8 0 -1.384585 0.705586 -1.657671 15 8 0 -2.015615 -1.611903 -0.593036 16 1 0 2.658444 -1.518190 -1.247174 17 1 0 2.943653 0.121467 -1.935423 18 1 0 1.846186 -2.635302 0.314160 19 1 0 0.726666 -2.657564 1.724399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.469992 1.473638 0.000000 4 C 2.874937 2.525939 1.487058 0.000000 5 C 2.437144 2.831644 2.526312 1.473777 0.000000 6 C 1.457964 2.438559 2.876193 2.470345 1.346923 7 H 1.088914 2.134543 3.471451 3.962379 3.392596 8 H 2.131474 1.090516 2.186866 3.497611 3.922061 9 C 3.675110 2.441734 1.343472 2.486000 3.779811 10 C 4.217125 3.778896 2.485364 1.343426 2.442168 11 H 3.441334 3.922302 3.498681 2.188055 1.090748 12 H 2.184530 3.394335 3.963331 3.471169 2.133563 13 S 3.437626 3.221064 3.329440 3.607308 3.807006 14 O 3.722986 3.848704 3.769754 3.464984 3.327751 15 O 4.251838 3.599021 3.488182 4.100048 4.719491 16 H 4.917766 4.218149 2.770417 2.141139 3.452758 17 H 4.875929 4.661661 3.485725 2.136712 2.702023 18 H 4.600606 3.452457 2.141003 2.770859 4.219032 19 H 4.045430 2.703283 2.137921 3.486955 4.663695 6 7 8 9 10 6 C 0.000000 7 H 2.183411 0.000000 8 H 3.442952 2.495534 0.000000 9 C 4.218599 4.573338 2.636269 0.000000 10 C 3.675352 5.303669 4.655827 2.942231 0.000000 11 H 2.130076 4.304993 5.012654 4.657783 2.638470 12 H 1.088574 2.458473 4.307446 5.304847 4.572870 13 S 3.738973 3.965404 3.616363 3.954752 4.354792 14 O 3.461099 4.329860 4.533045 4.611516 4.050460 15 O 4.787789 4.805020 3.690305 3.612728 4.659365 16 H 4.600895 6.001129 4.920840 2.701002 1.080283 17 H 4.043647 5.934493 5.610886 4.022270 1.080228 18 H 4.919123 5.560792 3.716815 1.080580 2.700743 19 H 4.879054 4.766417 2.437096 1.080390 4.022073 11 12 13 14 15 11 H 0.000000 12 H 2.492581 0.000000 13 S 4.507952 4.402544 0.000000 14 O 3.725846 3.948094 1.406904 0.000000 15 O 5.483691 5.591681 1.407269 2.627242 0.000000 16 H 3.718730 5.560339 4.733952 4.632470 4.720541 17 H 2.437762 4.763701 4.970740 4.376299 5.422261 18 H 4.922982 6.002029 4.543029 5.048517 4.096810 19 H 5.613729 5.937627 4.309855 5.215991 3.739521 16 17 18 19 16 H 0.000000 17 H 1.800974 0.000000 18 H 2.084577 3.723551 0.000000 19 H 3.722927 5.102190 1.800721 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): 1.2051236 0.8202162 0.7449934 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 333.2241743369 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.120364781401E-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=2.20D-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 0.000334177 0.000061225 0.000264875 2 6 0.000323059 0.000052679 0.000247729 3 6 0.000207592 0.000041391 0.000157850 4 6 0.000161593 0.000040569 0.000123670 5 6 0.000181179 0.000045138 0.000148782 6 6 0.000261517 0.000048795 0.000210232 7 1 0.000034940 0.000004979 0.000025923 8 1 0.000032670 0.000005117 0.000024127 9 6 0.000145597 0.000032625 0.000094169 10 6 0.000106588 0.000040955 0.000084906 11 1 0.000011310 0.000003359 0.000010309 12 1 0.000023679 0.000003831 0.000019048 13 16 -0.000951406 -0.000175418 -0.000789612 14 8 -0.000641375 -0.000173558 -0.000547687 15 8 -0.000263092 -0.000044768 -0.000098984 16 1 0.000007882 0.000003510 0.000005957 17 1 0.000006110 0.000003229 0.000005686 18 1 0.000002437 0.000003677 0.000003483 19 1 0.000015542 0.000002667 0.000009537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951406 RMS 0.000232358 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 = 0.003636022 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.67859 # 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 -0.004720 1.320940 1.758874 2 6 0 0.163728 -0.014974 1.804515 3 6 0 1.040384 -0.727938 0.858627 4 6 0 1.702163 0.084588 -0.196439 5 6 0 1.477618 1.540751 -0.163150 6 6 0 0.676398 2.122969 0.749656 7 1 0 -0.643433 1.846693 2.466916 8 1 0 -0.332566 -0.627673 2.557824 9 6 0 1.216285 -2.054972 0.972419 10 6 0 2.466565 -0.457859 -1.158857 11 1 0 1.987226 2.126434 -0.929309 12 1 0 0.507267 3.198210 0.765983 13 16 0 -1.873446 -0.219856 -0.719451 14 8 0 -1.400386 0.701439 -1.671510 15 8 0 -2.022338 -1.613601 -0.595533 16 1 0 2.661855 -1.516871 -1.244657 17 1 0 2.946108 0.122760 -1.933321 18 1 0 1.847847 -2.634781 0.314698 19 1 0 0.732808 -2.656527 1.728461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.469936 1.473616 0.000000 4 C 2.874937 2.525967 1.487049 0.000000 5 C 2.437175 2.831659 2.526292 1.473750 0.000000 6 C 1.457976 2.438516 2.876114 2.470281 1.346903 7 H 1.088896 2.134500 3.471391 3.962359 3.392596 8 H 2.131407 1.090497 2.186850 3.497628 3.922057 9 C 3.675071 2.441690 1.343469 2.485965 3.779819 10 C 4.217171 3.778992 2.485393 1.343432 2.442108 11 H 3.441366 3.922316 3.498666 2.188034 1.090745 12 H 2.184516 3.394278 3.963261 3.471120 2.133551 13 S 3.465297 3.249994 3.352444 3.626459 3.826073 14 O 3.754891 3.878460 3.795006 3.490293 3.355966 15 O 4.269139 3.618664 3.504175 4.112789 4.731447 16 H 4.917824 4.218268 2.770449 2.141131 3.452698 17 H 4.875995 4.661762 3.485749 2.136731 2.701975 18 H 4.600584 3.452419 2.141006 2.770822 4.219061 19 H 4.045381 2.703227 2.137912 3.486918 4.663697 6 7 8 9 10 6 C 0.000000 7 H 2.183407 0.000000 8 H 3.442893 2.495473 0.000000 9 C 4.218566 4.573299 2.636216 0.000000 10 C 3.675295 5.303705 4.655931 2.942160 0.000000 11 H 2.130072 4.304994 5.012648 4.657797 2.638376 12 H 1.088584 2.458431 4.307365 5.304832 4.572822 13 S 3.761490 3.992054 3.644332 3.971966 4.368686 14 O 3.492252 4.360179 4.560048 4.629809 4.069410 15 O 4.801528 4.822200 3.710936 3.625184 4.669403 16 H 4.600844 6.001189 4.920985 2.700861 1.080280 17 H 4.043611 5.934546 5.610993 4.022204 1.080219 18 H 4.919112 5.560767 3.716759 1.080576 2.700586 19 H 4.879019 4.766376 2.437030 1.080379 4.022022 11 12 13 14 15 11 H 0.000000 12 H 2.492588 0.000000 13 S 4.522599 4.422384 0.000000 14 O 3.749319 3.976730 1.406764 0.000000 15 O 5.493258 5.604120 1.407143 2.627539 0.000000 16 H 3.718634 5.560298 4.746266 4.648108 4.729946 17 H 2.437664 4.763673 4.981863 4.392656 5.430477 18 H 4.923022 6.002049 4.555145 5.062252 4.104834 19 H 5.613735 5.937607 4.326916 5.233187 3.752262 16 17 18 19 16 H 0.000000 17 H 1.800957 0.000000 18 H 2.084207 3.723412 0.000000 19 H 3.722831 5.102134 1.800697 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): 1.2034401 0.8120517 0.7389770 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 332.7775730282 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.121554753188E-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 0.000319470 0.000056705 0.000255508 2 6 0.000314815 0.000048133 0.000242846 3 6 0.000195713 0.000037282 0.000152165 4 6 0.000145078 0.000036169 0.000114933 5 6 0.000149601 0.000039412 0.000129313 6 6 0.000232770 0.000041391 0.000191249 7 1 0.000034394 0.000004461 0.000024922 8 1 0.000033178 0.000005099 0.000023813 9 6 0.000135667 0.000029152 0.000088980 10 6 0.000100532 0.000037508 0.000082311 11 1 0.000007323 0.000002482 0.000008315 12 1 0.000020351 0.000003266 0.000016889 13 16 -0.000882301 -0.000156092 -0.000741709 14 8 -0.000586813 -0.000162112 -0.000512413 15 8 -0.000249502 -0.000035142 -0.000101473 16 1 0.000008460 0.000003208 0.000006439 17 1 0.000005216 0.000002828 0.000005380 18 1 0.000000909 0.000003818 0.000003388 19 1 0.000015139 0.000002432 0.000009144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882301 RMS 0.000216543 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 = 0.004034553 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.98371 # 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 0.006767 1.322803 1.768217 2 6 0 0.175159 -0.013086 1.813563 3 6 0 1.047442 -0.726542 0.864043 4 6 0 1.707214 0.085881 -0.192348 5 6 0 1.482722 1.542021 -0.158818 6 6 0 0.684452 2.124476 0.756393 7 1 0 -0.629185 1.848850 2.478497 8 1 0 -0.318686 -0.625523 2.568667 9 6 0 1.221095 -2.054056 0.975651 10 6 0 2.470203 -0.456553 -1.155903 11 1 0 1.990139 2.127519 -0.926569 12 1 0 0.515559 3.199757 0.773116 13 16 0 -1.885199 -0.221652 -0.729405 14 8 0 -1.415894 0.697292 -1.685400 15 8 0 -2.029171 -1.615136 -0.598261 16 1 0 2.665698 -1.515522 -1.241742 17 1 0 2.948385 0.124013 -1.931237 18 1 0 1.849171 -2.634353 0.315035 19 1 0 0.739137 -2.655533 1.732709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.469889 1.473597 0.000000 4 C 2.874945 2.525998 1.487041 0.000000 5 C 2.437204 2.831672 2.526280 1.473725 0.000000 6 C 1.457987 2.438475 2.876048 2.470226 1.346885 7 H 1.088879 2.134458 3.471337 3.962351 3.392598 8 H 2.131341 1.090478 2.186837 3.497651 3.922052 9 C 3.675042 2.441647 1.343468 2.485933 3.779847 10 C 4.217239 3.779104 2.485422 1.343438 2.442048 11 H 3.441396 3.922329 3.498661 2.188016 1.090744 12 H 2.184503 3.394225 3.963204 3.471078 2.133540 13 S 3.493278 3.279521 3.375555 3.645330 3.844347 14 O 3.787176 3.908815 3.820339 3.515229 3.383193 15 O 4.286811 3.639029 3.520438 4.125384 4.742799 16 H 4.917912 4.218411 2.770482 2.141124 3.452641 17 H 4.876082 4.661878 3.485773 2.136749 2.701923 18 H 4.600574 3.452383 2.141010 2.770788 4.219114 19 H 4.045341 2.703171 2.137905 3.486885 4.663716 6 7 8 9 10 6 C 0.000000 7 H 2.183404 0.000000 8 H 3.442835 2.495408 0.000000 9 C 4.218553 4.573265 2.636158 0.000000 10 C 3.675254 5.303768 4.656058 2.942076 0.000000 11 H 2.130068 4.304996 5.012643 4.657837 2.638272 12 H 1.088593 2.458397 4.307288 5.304843 4.572784 13 S 3.783518 4.019351 3.673465 3.989233 4.382534 14 O 3.522876 4.391245 4.588114 4.648099 4.088212 15 O 4.814928 4.840000 3.732898 3.637867 4.679493 16 H 4.600811 6.001286 4.921164 2.700691 1.080279 17 H 4.043588 5.934629 5.611122 4.022128 1.080212 18 H 4.919128 5.560749 3.716700 1.080574 2.700399 19 H 4.879002 4.766337 2.436956 1.080367 4.021963 11 12 13 14 15 11 H 0.000000 12 H 2.492591 0.000000 13 S 4.536046 4.441537 0.000000 14 O 3.771264 4.004641 1.406639 0.000000 15 O 5.501827 5.616006 1.407026 2.627794 0.000000 16 H 3.718529 5.560270 4.758913 4.663987 4.739809 17 H 2.437546 4.763651 4.992737 4.408631 5.438523 18 H 4.923096 6.002100 4.567001 5.075653 4.112719 19 H 5.613764 5.937611 4.344297 5.250625 3.765551 16 17 18 19 16 H 0.000000 17 H 1.800942 0.000000 18 H 2.083759 3.723250 0.000000 19 H 3.722717 5.102073 1.800673 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): 1.2017505 0.8040156 0.7330423 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 332.3358280815 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.122666005217E-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=2.22D-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 0.000305406 0.000052693 0.000245923 2 6 0.000306208 0.000043857 0.000237223 3 6 0.000184151 0.000033521 0.000146581 4 6 0.000129889 0.000032277 0.000106895 5 6 0.000121356 0.000034343 0.000112223 6 6 0.000206631 0.000034498 0.000174203 7 1 0.000033890 0.000003966 0.000023773 8 1 0.000033614 0.000005176 0.000023196 9 6 0.000125970 0.000026033 0.000083868 10 6 0.000094639 0.000034326 0.000079666 11 1 0.000003685 0.000001543 0.000006823 12 1 0.000017350 0.000002677 0.000015014 13 16 -0.000813964 -0.000137952 -0.000695853 14 8 -0.000539061 -0.000151840 -0.000480695 15 8 -0.000237167 -0.000026858 -0.000102883 16 1 0.000008887 0.000003041 0.000006817 17 1 0.000004390 0.000002428 0.000005130 18 1 -0.000000584 0.000004042 0.000003412 19 1 0.000014709 0.000002228 0.000008683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813964 RMS 0.000201735 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 = 0.004663627 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 11.28882 # 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 0.018488 1.324626 1.777861 2 6 0 0.187023 -0.011212 1.823030 3 6 0 1.054563 -0.725192 0.869593 4 6 0 1.712060 0.087112 -0.188296 5 6 0 1.487155 1.543167 -0.154846 6 6 0 0.692083 2.125874 0.762961 7 1 0 -0.614408 1.850987 2.490609 8 1 0 -0.303910 -0.623335 2.580260 9 6 0 1.225857 -2.053202 0.978916 10 6 0 2.473856 -0.455268 -1.152835 11 1 0 1.991848 2.128423 -0.924575 12 1 0 0.523130 3.201152 0.779868 13 16 0 -1.896772 -0.223339 -0.739383 14 8 0 -1.431161 0.693146 -1.699375 15 8 0 -2.036126 -1.616504 -0.601210 16 1 0 2.669957 -1.514143 -1.238441 17 1 0 2.950483 0.125228 -1.929168 18 1 0 1.850139 -2.634019 0.315169 19 1 0 0.745624 -2.654585 1.737128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.469849 1.473579 0.000000 4 C 2.874961 2.526032 1.487034 0.000000 5 C 2.437231 2.831683 2.526275 1.473703 0.000000 6 C 1.457995 2.438436 2.875993 2.470181 1.346869 7 H 1.088863 2.134418 3.471290 3.962353 3.392603 8 H 2.131276 1.090462 2.186825 3.497681 3.922046 9 C 3.675021 2.441604 1.343468 2.485905 3.779890 10 C 4.217326 3.779228 2.485451 1.343445 2.441988 11 H 3.441424 3.922342 3.498665 2.187998 1.090744 12 H 2.184491 3.394177 3.963161 3.471043 2.133529 13 S 3.521496 3.309556 3.398682 3.663843 3.861760 14 O 3.819871 3.939794 3.845791 3.539842 3.409498 15 O 4.304842 3.660095 3.536957 4.137838 4.753554 16 H 4.918025 4.218574 2.770514 2.141118 3.452586 17 H 4.876188 4.662007 3.485798 2.136768 2.701869 18 H 4.600574 3.452349 2.141016 2.770757 4.219189 19 H 4.045306 2.703115 2.137900 3.486855 4.663749 6 7 8 9 10 6 C 0.000000 7 H 2.183403 0.000000 8 H 3.442779 2.495338 0.000000 9 C 4.218558 4.573235 2.636097 0.000000 10 C 3.675226 5.303855 4.656203 2.941982 0.000000 11 H 2.130065 4.305000 5.012638 4.657897 2.638161 12 H 1.088601 2.458368 4.307215 5.304873 4.572754 13 S 3.804998 4.047237 3.703678 4.006465 4.396263 14 O 3.553023 4.423081 4.617260 4.666414 4.106912 15 O 4.827990 4.858407 3.756156 3.650759 4.689638 16 H 4.600796 6.001414 4.921371 2.700496 1.080278 17 H 4.043576 5.934738 5.611270 4.022045 1.080204 18 H 4.919166 5.560738 3.716639 1.080571 2.700188 19 H 4.879001 4.766298 2.436877 1.080356 4.021898 11 12 13 14 15 11 H 0.000000 12 H 2.492590 0.000000 13 S 4.548235 4.459953 0.000000 14 O 3.791745 4.031872 1.406529 0.000000 15 O 5.509412 5.627342 1.406919 2.628010 0.000000 16 H 3.718418 5.560256 4.771818 4.680145 4.750132 17 H 2.437411 4.763635 5.003295 4.424267 5.446409 18 H 4.923200 6.002176 4.578515 5.088747 4.120454 19 H 5.613813 5.937634 4.361917 5.268325 3.779361 16 17 18 19 16 H 0.000000 17 H 1.800927 0.000000 18 H 2.083249 3.723070 0.000000 19 H 3.722589 5.102008 1.800650 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): 1.2000601 0.7961161 0.7271958 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 331.8991975149 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.123704457800E-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 0.000291792 0.000049137 0.000235981 2 6 0.000297109 0.000039836 0.000230788 3 6 0.000172845 0.000030080 0.000141010 4 6 0.000115923 0.000028855 0.000099460 5 6 0.000096204 0.000029858 0.000097288 6 6 0.000182900 0.000028071 0.000158894 7 1 0.000033404 0.000003493 0.000022468 8 1 0.000033953 0.000005336 0.000022273 9 6 0.000116498 0.000023255 0.000078817 10 6 0.000088915 0.000031406 0.000076949 11 1 0.000000377 0.000000545 0.000005789 12 1 0.000014645 0.000002061 0.000013394 13 16 -0.000746400 -0.000120855 -0.000651664 14 8 -0.000497221 -0.000142673 -0.000451823 15 8 -0.000225973 -0.000019834 -0.000103364 16 1 0.000009167 0.000003003 0.000007099 17 1 0.000003635 0.000002032 0.000004931 18 1 -0.000002030 0.000004337 0.000003546 19 1 0.000014258 0.000002057 0.000008163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746400 RMS 0.000187781 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 = 0.005556977 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 11.59394 # 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 0.030431 1.326409 1.787789 2 6 0 0.199301 -0.009354 1.832891 3 6 0 1.061730 -0.723888 0.875268 4 6 0 1.716696 0.088281 -0.184286 5 6 0 1.490925 1.544191 -0.151219 6 6 0 0.699292 2.127166 0.769367 7 1 0 -0.599120 1.853104 2.503226 8 1 0 -0.288266 -0.621111 2.592566 9 6 0 1.230553 -2.052409 0.982205 10 6 0 2.477516 -0.454004 -1.149658 11 1 0 1.992376 2.129148 -0.923292 12 1 0 0.529985 3.202396 0.786252 13 16 0 -1.908096 -0.224915 -0.749357 14 8 0 -1.446244 0.688999 -1.713467 15 8 0 -2.043220 -1.617707 -0.604371 16 1 0 2.674614 -1.512733 -1.234768 17 1 0 2.952400 0.126409 -1.927110 18 1 0 1.850731 -2.633775 0.315104 19 1 0 0.752240 -2.653683 1.741700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.469816 1.473562 0.000000 4 C 2.874984 2.526069 1.487028 0.000000 5 C 2.437258 2.831694 2.526275 1.473683 0.000000 6 C 1.458002 2.438399 2.875949 2.470144 1.346855 7 H 1.088849 2.134379 3.471247 3.962363 3.392609 8 H 2.131213 1.090446 2.186816 3.497715 3.922041 9 C 3.675007 2.441562 1.343468 2.485879 3.779945 10 C 4.217427 3.779362 2.485480 1.343452 2.441931 11 H 3.441450 3.922353 3.498676 2.187983 1.090745 12 H 2.184481 3.394134 3.963128 3.471014 2.133518 13 S 3.549875 3.340000 3.421732 3.681918 3.878254 14 O 3.853006 3.971419 3.871399 3.564190 3.434957 15 O 4.323226 3.681840 3.553724 4.150161 4.763730 16 H 4.918159 4.218751 2.770546 2.141113 3.452533 17 H 4.876308 4.662145 3.485823 2.136786 2.701815 18 H 4.600582 3.452316 2.141022 2.770730 4.219280 19 H 4.045278 2.703061 2.137896 3.486827 4.663791 6 7 8 9 10 6 C 0.000000 7 H 2.183404 0.000000 8 H 3.442724 2.495266 0.000000 9 C 4.218576 4.573209 2.636036 0.000000 10 C 3.675210 5.303960 4.656362 2.941880 0.000000 11 H 2.130062 4.305006 5.012635 4.657974 2.638044 12 H 1.088610 2.458346 4.307146 5.304920 4.572733 13 S 3.825870 4.075645 3.734872 4.023576 4.409798 14 O 3.582751 4.455699 4.647496 4.684785 4.125558 15 O 4.840722 4.877408 3.780671 3.663847 4.699850 16 H 4.600795 6.001566 4.921599 2.700284 1.080277 17 H 4.043576 5.934867 5.611432 4.021956 1.080198 18 H 4.919220 5.560732 3.716579 1.080570 2.699961 19 H 4.879011 4.766260 2.436797 1.080345 4.021830 11 12 13 14 15 11 H 0.000000 12 H 2.492587 0.000000 13 S 4.559117 4.477589 0.000000 14 O 3.810841 4.058478 1.406433 0.000000 15 O 5.516037 5.638139 1.406822 2.628186 0.000000 16 H 3.718302 5.560252 4.784907 4.696621 4.760921 17 H 2.437265 4.763625 5.013477 4.439619 5.454154 18 H 4.923325 6.002270 4.589604 5.101566 4.128036 19 H 5.613876 5.937672 4.379689 5.286306 3.793665 16 17 18 19 16 H 0.000000 17 H 1.800914 0.000000 18 H 2.082695 3.722877 0.000000 19 H 3.722452 5.101939 1.800626 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): 1.1983755 0.7883596 0.7214421 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 331.4678896857 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.124675052111E-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=2.23D-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 0.000278493 0.000046003 0.000225605 2 6 0.000287467 0.000036053 0.000223520 3 6 0.000161752 0.000026926 0.000135407 4 6 0.000103097 0.000025867 0.000092544 5 6 0.000073919 0.000025883 0.000084298 6 6 0.000161346 0.000022077 0.000145120 7 1 0.000032915 0.000003040 0.000021014 8 1 0.000034184 0.000005574 0.000021067 9 6 0.000107257 0.000020805 0.000073816 10 6 0.000083343 0.000028734 0.000074149 11 1 -0.000002610 -0.000000505 0.000005171 12 1 0.000012220 0.000001420 0.000012003 13 16 -0.000679753 -0.000104667 -0.000608943 14 8 -0.000460459 -0.000134562 -0.000425152 15 8 -0.000215790 -0.000013985 -0.000103051 16 1 0.000009315 0.000003086 0.000007292 17 1 0.000002945 0.000001645 0.000004771 18 1 -0.000003419 0.000004697 0.000003786 19 1 0.000013776 0.000001911 0.000007584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679753 RMS 0.000174573 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 = 0.006753673 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 11.89906 # 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 0.042582 1.328153 1.797986 2 6 0 0.211970 -0.007511 1.843122 3 6 0 1.068926 -0.722630 0.881055 4 6 0 1.721118 0.089391 -0.180315 5 6 0 1.494040 1.545095 -0.147921 6 6 0 0.706081 2.128351 0.775616 7 1 0 -0.583339 1.855204 2.516320 8 1 0 -0.271785 -0.618852 2.605543 9 6 0 1.235159 -2.051677 0.985509 10 6 0 2.481174 -0.452756 -1.146375 11 1 0 1.991748 2.129700 -0.922681 12 1 0 0.536137 3.203493 0.792291 13 16 0 -1.919104 -0.226383 -0.759299 14 8 0 -1.461200 0.684846 -1.727704 15 8 0 -2.050471 -1.618744 -0.607737 16 1 0 2.679649 -1.511288 -1.230741 17 1 0 2.954139 0.127560 -1.925060 18 1 0 1.850933 -2.633619 0.314841 19 1 0 0.758955 -2.652830 1.746408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347118 0.000000 3 C 2.469788 1.473547 0.000000 4 C 2.875011 2.526106 1.487023 0.000000 5 C 2.437283 2.831703 2.526280 1.473665 0.000000 6 C 1.458008 2.438365 2.875911 2.470114 1.346843 7 H 1.088836 2.134343 3.471210 3.962380 3.392617 8 H 2.131151 1.090433 2.186810 3.497753 3.922037 9 C 3.674998 2.441522 1.343470 2.485855 3.780007 10 C 4.217538 3.779500 2.485508 1.343459 2.441875 11 H 3.441476 3.922365 3.498693 2.187969 1.090747 12 H 2.184473 3.394095 3.963103 3.470990 2.133508 13 S 3.578337 3.370753 3.444612 3.699480 3.893773 14 O 3.886604 4.003705 3.897198 3.588332 3.459652 15 O 4.341955 3.704243 3.570737 4.162367 4.773350 16 H 4.918306 4.218936 2.770576 2.141110 3.452484 17 H 4.876439 4.662288 3.485848 2.136805 2.701762 18 H 4.600597 3.452287 2.141031 2.770706 4.219381 19 H 4.045253 2.703009 2.137894 3.486803 4.663840 6 7 8 9 10 6 C 0.000000 7 H 2.183406 0.000000 8 H 3.442671 2.495191 0.000000 9 C 4.218603 4.573186 2.635978 0.000000 10 C 3.675203 5.304079 4.656529 2.941774 0.000000 11 H 2.130060 4.305014 5.012633 4.658061 2.637926 12 H 1.088618 2.458330 4.307081 5.304977 4.572718 13 S 3.846081 4.104504 3.766942 4.040474 4.423067 14 O 3.612123 4.489111 4.678821 4.703237 4.144200 15 O 4.853140 4.896991 3.806399 3.677122 4.710145 16 H 4.600806 6.001735 4.921838 2.700063 1.080278 17 H 4.043585 5.935011 5.611603 4.021863 1.080192 18 H 4.919284 5.560730 3.716522 1.080570 2.699725 19 H 4.879029 4.766223 2.436720 1.080334 4.021760 11 12 13 14 15 11 H 0.000000 12 H 2.492581 0.000000 13 S 4.568652 4.494407 0.000000 14 O 3.828644 4.084522 1.406351 0.000000 15 O 5.521735 5.648415 1.406733 2.628325 0.000000 16 H 3.718185 5.560257 4.798101 4.713450 4.772182 17 H 2.437114 4.763621 5.023224 4.454743 5.461780 18 H 4.923464 6.002376 4.600189 5.114139 4.135465 19 H 5.613948 5.937719 4.397524 5.304585 3.808439 16 17 18 19 16 H 0.000000 17 H 1.800902 0.000000 18 H 2.082119 3.722678 0.000000 19 H 3.722311 5.101871 1.800603 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): 1.1967047 0.7807516 0.7157852 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 331.0420793089 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.125581969830E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 0.000265418 0.000043244 0.000214784 2 6 0.000277289 0.000032494 0.000215457 3 6 0.000150877 0.000024039 0.000129768 4 6 0.000091326 0.000023264 0.000086069 5 6 0.000054280 0.000022371 0.000073060 6 6 0.000141784 0.000016491 0.000132708 7 1 0.000032409 0.000002609 0.000019423 8 1 0.000034303 0.000005877 0.000019598 9 6 0.000098241 0.000018663 0.000068855 10 6 0.000077929 0.000026303 0.000071268 11 1 -0.000005290 -0.000001595 0.000004908 12 1 0.000010047 0.000000757 0.000010815 13 16 -0.000614291 -0.000089295 -0.000567623 14 8 -0.000428019 -0.000127447 -0.000400144 15 8 -0.000206488 -0.000009224 -0.000102069 16 1 0.000009341 0.000003278 0.000007401 17 1 0.000002320 0.000001268 0.000004648 18 1 -0.000004745 0.000005113 0.000004116 19 1 0.000013269 0.000001791 0.000006959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614291 RMS 0.000162040 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 = 0.008289454 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 12.20417 # 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 0.054926 1.329858 1.808430 2 6 0 0.225008 -0.005684 1.853694 3 6 0 1.076137 -0.721418 0.886943 4 6 0 1.725323 0.090443 -0.176384 5 6 0 1.496513 1.545881 -0.144932 6 6 0 0.712456 2.129433 0.781718 7 1 0 -0.567086 1.857287 2.529857 8 1 0 -0.254501 -0.616561 2.619147 9 6 0 1.239654 -2.051004 0.988819 10 6 0 2.484824 -0.451522 -1.142991 11 1 0 1.989996 2.130079 -0.922701 12 1 0 0.541600 3.204444 0.798002 13 16 0 -1.929730 -0.227743 -0.769179 14 8 0 -1.476085 0.680681 -1.742114 15 8 0 -2.057903 -1.619620 -0.611301 16 1 0 2.685044 -1.509804 -1.226378 17 1 0 2.955703 0.128686 -1.923014 18 1 0 1.850728 -2.633547 0.314384 19 1 0 0.765737 -2.652024 1.751234 --------------------------------------------------------------------- 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 2.875041 2.526143 1.487019 0.000000 5 C 2.437307 2.831711 2.526288 1.473649 0.000000 6 C 1.458014 2.438332 2.875880 2.470088 1.346833 7 H 1.088824 2.134308 3.471177 3.962401 3.392626 8 H 2.131092 1.090421 2.186806 3.497792 3.922033 9 C 3.674993 2.441485 1.343471 2.485833 3.780073 10 C 4.217655 3.779638 2.485534 1.343465 2.441823 11 H 3.441501 3.922376 3.498712 2.187957 1.090751 12 H 2.184466 3.394060 3.963084 3.470970 2.133499 13 S 3.606806 3.401715 3.467231 3.716458 3.908269 14 O 3.920687 4.036663 3.923220 3.612326 3.483662 15 O 4.361027 3.727287 3.587995 4.174478 4.782444 16 H 4.918461 4.219122 2.770606 2.141107 3.452439 17 H 4.876576 4.662432 3.485873 2.136823 2.701712 18 H 4.600615 3.452261 2.141040 2.770686 4.219485 19 H 4.045233 2.702961 2.137893 3.486781 4.663892 6 7 8 9 10 6 C 0.000000 7 H 2.183411 0.000000 8 H 3.442620 2.495116 0.000000 9 C 4.218635 4.573166 2.635924 0.000000 10 C 3.675203 5.304203 4.656697 2.941667 0.000000 11 H 2.130059 4.305025 5.012633 4.658152 2.637811 12 H 1.088626 2.458320 4.307021 5.305038 4.572709 13 S 3.865580 4.133739 3.799780 4.057072 4.436001 14 O 3.641198 4.523320 4.711231 4.721794 4.162888 15 O 4.865263 4.917143 3.833299 3.690577 4.720542 16 H 4.600825 6.001912 4.922080 2.699841 1.080278 17 H 4.043602 5.935163 5.611776 4.021771 1.080187 18 H 4.919354 5.560732 3.716471 1.080570 2.699491 19 H 4.879050 4.766189 2.436651 1.080324 4.021692 11 12 13 14 15 11 H 0.000000 12 H 2.492575 0.000000 13 S 4.576805 4.510370 0.000000 14 O 3.845245 4.110064 1.406282 0.000000 15 O 5.526545 5.658193 1.406654 2.628428 0.000000 16 H 3.718072 5.560270 4.811325 4.730666 4.783923 17 H 2.436963 4.763624 5.032478 4.469694 5.469315 18 H 4.923607 6.002487 4.610191 5.126497 4.142745 19 H 5.614022 5.937770 4.415333 5.323172 3.823659 16 17 18 19 16 H 0.000000 17 H 1.800891 0.000000 18 H 2.081544 3.722479 0.000000 19 H 3.722174 5.101803 1.800579 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): 1.1950560 0.7732963 0.7102279 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 330.6219262382 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.126428846202E-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=9.69D-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 0.000252527 0.000040833 0.000203545 2 6 0.000266658 0.000029159 0.000206709 3 6 0.000140223 0.000021393 0.000124093 4 6 0.000080550 0.000021016 0.000079994 5 6 0.000037068 0.000019267 0.000063378 6 6 0.000124046 0.000011287 0.000121493 7 1 0.000031879 0.000002196 0.000017706 8 1 0.000034310 0.000006237 0.000017895 9 6 0.000089459 0.000016818 0.000063936 10 6 0.000072664 0.000024092 0.000068306 11 1 -0.000007683 -0.000002712 0.000004976 12 1 0.000008105 0.000000077 0.000009806 13 16 -0.000550372 -0.000074701 -0.000527817 14 8 -0.000399240 -0.000121275 -0.000376314 15 8 -0.000197939 -0.000005429 -0.000100518 16 1 0.000009256 0.000003568 0.000007438 17 1 0.000001758 0.000000901 0.000004552 18 1 -0.000006008 0.000005581 0.000004527 19 1 0.000012739 0.000001692 0.000006296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550372 RMS 0.000150148 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 = 0.010195166 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 12.50929 # 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 0.067448 1.331526 1.819101 2 6 0 0.238395 -0.003872 1.864581 3 6 0 1.083346 -0.720251 0.892921 4 6 0 1.729309 0.091440 -0.172493 5 6 0 1.498359 1.546551 -0.142235 6 6 0 0.718421 2.130412 0.787677 7 1 0 -0.550382 1.859358 2.543804 8 1 0 -0.236445 -0.614236 2.633332 9 6 0 1.244018 -2.050388 0.992125 10 6 0 2.488460 -0.450296 -1.139512 11 1 0 1.987153 2.130289 -0.923309 12 1 0 0.546385 3.205253 0.803406 13 16 0 -1.939910 -0.228998 -0.778971 14 8 0 -1.490952 0.676498 -1.756714 15 8 0 -2.065538 -1.620338 -0.615059 16 1 0 2.690777 -1.508274 -1.221696 17 1 0 2.957096 0.129793 -1.920967 18 1 0 1.850100 -2.633555 0.313735 19 1 0 0.772553 -2.651265 1.756157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.469746 1.473521 0.000000 4 C 2.875073 2.526179 1.487016 0.000000 5 C 2.437330 2.831718 2.526296 1.473636 0.000000 6 C 1.458019 2.438301 2.875852 2.470067 1.346823 7 H 1.088813 2.134276 3.471147 3.962423 3.392638 8 H 2.131036 1.090411 2.186806 3.497831 3.922030 9 C 3.674989 2.441452 1.343473 2.485813 3.780136 10 C 4.217770 3.779770 2.485559 1.343471 2.441774 11 H 3.441526 3.922387 3.498733 2.187947 1.090755 12 H 2.184461 3.394028 3.963069 3.470954 2.133490 13 S 3.635204 3.432792 3.489503 3.732783 3.921697 14 O 3.955266 4.070297 3.949492 3.636225 3.507066 15 O 4.380442 3.750958 3.605501 4.186516 4.791045 16 H 4.918614 4.219302 2.770635 2.141105 3.452398 17 H 4.876714 4.662572 3.485897 2.136842 2.701667 18 H 4.600635 3.452238 2.141051 2.770669 4.219587 19 H 4.045214 2.702919 2.137892 3.486761 4.663941 6 7 8 9 10 6 C 0.000000 7 H 2.183418 0.000000 8 H 3.442572 2.495042 0.000000 9 C 4.218665 4.573148 2.635881 0.000000 10 C 3.675208 5.304327 4.656860 2.941565 0.000000 11 H 2.130060 4.305039 5.012634 4.658239 2.637702 12 H 1.088635 2.458316 4.306965 5.305098 4.572704 13 S 3.884318 4.163274 3.833277 4.073283 4.448531 14 O 3.670030 4.558321 4.744712 4.740473 4.181665 15 O 4.877112 4.937853 3.861330 3.704206 4.731062 16 H 4.600848 6.002087 4.922314 2.699629 1.080280 17 H 4.043624 5.935316 5.611945 4.021682 1.080183 18 H 4.919421 5.560736 3.716430 1.080570 2.699269 19 H 4.879069 4.766157 2.436596 1.080314 4.021629 11 12 13 14 15 11 H 0.000000 12 H 2.492570 0.000000 13 S 4.583546 4.525446 0.000000 14 O 3.860736 4.135161 1.406226 0.000000 15 O 5.530509 5.667496 1.406583 2.628495 0.000000 16 H 3.717965 5.560287 4.824501 4.748297 4.796154 17 H 2.436820 4.763632 5.041186 4.484528 5.476788 18 H 4.923745 6.002593 4.619532 5.138661 4.149878 19 H 5.614093 5.937818 4.433025 5.342072 3.839302 16 17 18 19 16 H 0.000000 17 H 1.800881 0.000000 18 H 2.080996 3.722288 0.000000 19 H 3.722045 5.101740 1.800556 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): 1.1934386 0.7659976 0.7047730 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 330.2075965728 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.127218956578E-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=2.26D-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 0.000239839 0.000038743 0.000191973 2 6 0.000255663 0.000026033 0.000197379 3 6 0.000129827 0.000018967 0.000118420 4 6 0.000070690 0.000019086 0.000074272 5 6 0.000022075 0.000016528 0.000055071 6 6 0.000107971 0.000006447 0.000111353 7 1 0.000031322 0.000001805 0.000015887 8 1 0.000034220 0.000006648 0.000015992 9 6 0.000080935 0.000015259 0.000059074 10 6 0.000067564 0.000022086 0.000065288 11 1 -0.000009799 -0.000003846 0.000005320 12 1 0.000006375 -0.000000613 0.000008957 13 16 -0.000488456 -0.000060880 -0.000489731 14 8 -0.000373526 -0.000115999 -0.000353260 15 8 -0.000190004 -0.000002460 -0.000098493 16 1 0.000009076 0.000003941 0.000007410 17 1 0.000001252 0.000000548 0.000004478 18 1 -0.000007210 0.000006095 0.000005009 19 1 0.000012186 0.000001612 0.000005600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489731 RMS 0.000138894 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 = 0.012508684 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 12.81441 # 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 0.080136 1.333161 1.829979 2 6 0 0.252109 -0.002071 1.875755 3 6 0 1.090541 -0.719126 0.898977 4 6 0 1.733076 0.092385 -0.168642 5 6 0 1.499591 1.547107 -0.139810 6 6 0 0.723980 2.131292 0.793500 7 1 0 -0.533248 1.861419 2.558124 8 1 0 -0.217648 -0.611874 2.648054 9 6 0 1.248226 -2.049826 0.995416 10 6 0 2.492075 -0.449075 -1.135943 11 1 0 1.983253 2.130330 -0.924463 12 1 0 0.550509 3.205920 0.808521 13 16 0 -1.949586 -0.230152 -0.788649 14 8 0 -1.505844 0.672294 -1.771518 15 8 0 -2.073399 -1.620905 -0.619006 16 1 0 2.696828 -1.506694 -1.216714 17 1 0 2.958320 0.130886 -1.918917 18 1 0 1.849029 -2.633639 0.312897 19 1 0 0.779370 -2.650551 1.761159 --------------------------------------------------------------------- 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 2.875103 2.526211 1.487014 0.000000 5 C 2.437354 2.831725 2.526305 1.473623 0.000000 6 C 1.458025 2.438273 2.875826 2.470047 1.346815 7 H 1.088804 2.134247 3.471120 3.962444 3.392651 8 H 2.130982 1.090402 2.186809 3.497868 3.922027 9 C 3.674987 2.441423 1.343475 2.485794 3.780192 10 C 4.217879 3.779892 2.485583 1.343476 2.441730 11 H 3.441552 3.922399 3.498752 2.187939 1.090760 12 H 2.184457 3.394000 3.963055 3.470939 2.133483 13 S 3.663459 3.463890 3.511346 3.748392 3.934014 14 O 3.990345 4.104604 3.976029 3.660070 3.529930 15 O 4.400199 3.775242 3.623257 4.198505 4.799186 16 H 4.918759 4.219468 2.770663 2.141104 3.452362 17 H 4.876846 4.662702 3.485921 2.136860 2.701628 18 H 4.600654 3.452221 2.141063 2.770655 4.219679 19 H 4.045197 2.702884 2.137893 3.486743 4.663983 6 7 8 9 10 6 C 0.000000 7 H 2.183427 0.000000 8 H 3.442527 2.494969 0.000000 9 C 4.218690 4.573133 2.635850 0.000000 10 C 3.675214 5.304441 4.657009 2.941471 0.000000 11 H 2.130062 4.305056 5.012636 4.658315 2.637604 12 H 1.088644 2.458318 4.306913 5.305149 4.572703 13 S 3.902252 4.193039 3.867331 4.089022 4.460594 14 O 3.698663 4.594101 4.779242 4.759281 4.200569 15 O 4.888710 4.959113 3.890455 3.718000 4.741726 16 H 4.600873 6.002249 4.922531 2.699437 1.080281 17 H 4.043650 5.935461 5.612102 4.021599 1.080179 18 H 4.919479 5.560741 3.716402 1.080571 2.699068 19 H 4.879083 4.766130 2.436561 1.080305 4.021573 11 12 13 14 15 11 H 0.000000 12 H 2.492565 0.000000 13 S 4.588850 4.539606 0.000000 14 O 3.875199 4.159862 1.406182 0.000000 15 O 5.533669 5.676352 1.406521 2.628529 0.000000 16 H 3.717869 5.560306 4.837558 4.766367 4.808884 17 H 2.436693 4.763645 5.049297 4.499291 5.484226 18 H 4.923868 6.002687 4.628135 5.150646 4.156863 19 H 5.614153 5.937857 4.450512 5.361278 3.855340 16 17 18 19 16 H 0.000000 17 H 1.800871 0.000000 18 H 2.080499 3.722112 0.000000 19 H 3.721932 5.101683 1.800533 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): 1.1918619 0.7588590 0.6994226 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 329.7992854246 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.127955364360E-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=9.52D-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 0.000227391 0.000036952 0.000180158 2 6 0.000244446 0.000023119 0.000187619 3 6 0.000119723 0.000016734 0.000112790 4 6 0.000061704 0.000017446 0.000068878 5 6 0.000009092 0.000014118 0.000047982 6 6 0.000093432 0.000001950 0.000102186 7 1 0.000030744 0.000001434 0.000013986 8 1 0.000034042 0.000007106 0.000013921 9 6 0.000072689 0.000013973 0.000054281 10 6 0.000062636 0.000020266 0.000062231 11 1 -0.000011661 -0.000004987 0.000005897 12 1 0.000004840 -0.000001311 0.000008247 13 16 -0.000429032 -0.000047882 -0.000453632 14 8 -0.000350365 -0.000111564 -0.000330660 15 8 -0.000182560 -0.000000150 -0.000096074 16 1 0.000008808 0.000004385 0.000007326 17 1 0.000000799 0.000000209 0.000004421 18 1 -0.000008350 0.000006654 0.000005557 19 1 0.000011620 0.000001548 0.000004885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453632 RMS 0.000128292 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 = 0.015268322 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 13.11952 # 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 0.092976 1.334765 1.841040 2 6 0 0.266134 -0.000278 1.887192 3 6 0 1.097706 -0.718042 0.905099 4 6 0 1.736623 0.093280 -0.164830 5 6 0 1.500222 1.547552 -0.137642 6 6 0 0.729140 2.132073 0.799192 7 1 0 -0.515706 1.863477 2.572782 8 1 0 -0.198138 -0.609474 2.663268 9 6 0 1.252255 -2.049315 0.998682 10 6 0 2.495663 -0.447852 -1.132288 11 1 0 1.978326 2.130205 -0.926123 12 1 0 0.553981 3.206449 0.813364 13 16 0 -1.958705 -0.231209 -0.798193 14 8 0 -1.520800 0.668063 -1.786526 15 8 0 -2.081507 -1.621327 -0.623140 16 1 0 2.703179 -1.505057 -1.211450 17 1 0 2.959380 0.131971 -1.916861 18 1 0 1.847494 -2.633794 0.311869 19 1 0 0.786153 -2.649880 1.766218 --------------------------------------------------------------------- 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 2.831733 2.526311 1.473612 0.000000 6 C 1.458030 2.438246 2.875799 2.470029 1.346808 7 H 1.088796 2.134219 3.471096 3.962462 3.392665 8 H 2.130932 1.090395 2.186815 3.497900 3.922026 9 C 3.674982 2.441400 1.343477 2.485777 3.780235 10 C 4.217975 3.779998 2.485605 1.343481 2.441692 11 H 3.441579 3.922410 3.498768 2.187933 1.090765 12 H 2.184456 3.393975 3.963040 3.470926 2.133477 13 S 3.691506 3.494929 3.532684 3.763229 3.945186 14 O 4.025917 4.139568 4.002838 3.683895 3.552308 15 O 4.420298 3.800128 3.641268 4.210468 4.806900 16 H 4.918887 4.219613 2.770689 2.141104 3.452331 17 H 4.876967 4.662820 3.485945 2.136877 2.701598 18 H 4.600670 3.452209 2.141077 2.770644 4.219753 19 H 4.045181 2.702858 2.137893 3.486727 4.664013 6 7 8 9 10 6 C 0.000000 7 H 2.183439 0.000000 8 H 3.442485 2.494899 0.000000 9 C 4.218703 4.573119 2.635836 0.000000 10 C 3.675219 5.304539 4.657138 2.941391 0.000000 11 H 2.130066 4.305076 5.012641 4.658373 2.637521 12 H 1.088653 2.458324 4.306867 5.305185 4.572702 13 S 3.919343 4.222964 3.901844 4.104209 4.472130 14 O 3.727130 4.630637 4.814790 4.778218 4.219629 15 O 4.900079 4.980914 3.920637 3.731949 4.752552 16 H 4.600895 6.002387 4.922718 2.699274 1.080283 17 H 4.043678 5.935590 5.612241 4.021526 1.080177 18 H 4.919522 5.560745 3.716391 1.080573 2.698899 19 H 4.879085 4.766107 2.436552 1.080297 4.021528 11 12 13 14 15 11 H 0.000000 12 H 2.492564 0.000000 13 S 4.592696 4.552823 0.000000 14 O 3.888706 4.184203 1.406149 0.000000 15 O 5.536066 5.684783 1.406468 2.628530 0.000000 16 H 3.717788 5.560325 4.850426 4.784889 4.822120 17 H 2.436589 4.763664 5.056766 4.514022 5.491658 18 H 4.923965 6.002759 4.635926 5.162454 4.163698 19 H 5.614195 5.937881 4.467709 5.380778 3.871747 16 17 18 19 16 H 0.000000 17 H 1.800862 0.000000 18 H 2.080083 3.721960 0.000000 19 H 3.721843 5.101635 1.800509 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): 1.1903357 0.7518839 0.6941791 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 329.3972271368 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.128641023634E-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 0.000215254 0.000035437 0.000168223 2 6 0.000233144 0.000020411 0.000177572 3 6 0.000109964 0.000014679 0.000107253 4 6 0.000053531 0.000016065 0.000063795 5 6 -0.000002075 0.000011998 0.000041956 6 6 0.000080322 -0.000002219 0.000093902 7 1 0.000030151 0.000001087 0.000012026 8 1 0.000033794 0.000007604 0.000011710 9 6 0.000064757 0.000012955 0.000049586 10 6 0.000057891 0.000018615 0.000059160 11 1 -0.000013287 -0.000006127 0.000006668 12 1 0.000003479 -0.000002012 0.000007660 13 16 -0.000372611 -0.000035804 -0.000419812 14 8 -0.000329302 -0.000107897 -0.000308264 15 8 -0.000175484 0.000001681 -0.000093332 16 1 0.000008469 0.000004889 0.000007197 17 1 0.000000395 -0.000000116 0.000004378 18 1 -0.000009437 0.000007255 0.000006163 19 1 0.000011045 0.000001498 0.000004160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419812 RMS 0.000118365 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 = 0.018519012 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.42464 # 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 0.105955 1.336343 1.852265 2 6 0 0.280450 0.001509 1.898865 3 6 0 1.104828 -0.716996 0.911276 4 6 0 1.739948 0.094129 -0.161060 5 6 0 1.500266 1.547888 -0.135715 6 6 0 0.733903 2.132760 0.804757 7 1 0 -0.497773 1.865538 2.587741 8 1 0 -0.177942 -0.607030 2.678933 9 6 0 1.256080 -2.048853 1.001912 10 6 0 2.499217 -0.446624 -1.128555 11 1 0 1.972404 2.129912 -0.928253 12 1 0 0.556816 3.206842 0.817949 13 16 0 -1.967220 -0.232175 -0.807585 14 8 0 -1.535844 0.663805 -1.801732 15 8 0 -2.089879 -1.621610 -0.627453 16 1 0 2.709808 -1.503356 -1.205922 17 1 0 2.960278 0.133053 -1.914797 18 1 0 1.845473 -2.634016 0.310652 19 1 0 0.792868 -2.649249 1.771316 --------------------------------------------------------------------- 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 1.088789 2.134194 3.471073 3.962473 3.392680 8 H 2.130886 1.090390 2.186825 3.497925 3.922027 9 C 3.674974 2.441385 1.343478 2.485759 3.780260 10 C 4.218051 3.780082 2.485625 1.343484 2.441661 11 H 3.441607 3.922422 3.498777 2.187929 1.090771 12 H 2.184456 3.393952 3.963021 3.470914 2.133472 13 S 3.719288 3.525833 3.553451 3.777242 3.955185 14 O 4.061958 4.175162 4.029910 3.707715 3.574238 15 O 4.440740 3.825606 3.659531 4.222423 4.814215 16 H 4.918988 4.219727 2.770713 2.141103 3.452307 17 H 4.877071 4.662918 3.485968 2.136894 2.701579 18 H 4.600679 3.452204 2.141091 2.770635 4.219802 19 H 4.045163 2.702843 2.137894 3.486712 4.664026 6 7 8 9 10 6 C 0.000000 7 H 2.183454 0.000000 8 H 3.442448 2.494834 0.000000 9 C 4.218699 4.573107 2.635844 0.000000 10 C 3.675221 5.304611 4.657239 2.941329 0.000000 11 H 2.130074 4.305100 5.012646 4.658404 2.637459 12 H 1.088662 2.458337 4.306825 5.305199 4.572703 13 S 3.935559 4.252989 3.936729 4.118769 4.483086 14 O 3.755444 4.667893 4.851317 4.797267 4.238860 15 O 4.911239 5.003247 3.951843 3.746039 4.763559 16 H 4.600909 6.002492 4.922865 2.699152 1.080286 17 H 4.043705 5.935695 5.612353 4.021467 1.080176 18 H 4.919541 5.560749 3.716401 1.080574 2.698774 19 H 4.879070 4.766089 2.436575 1.080289 4.021497 11 12 13 14 15 11 H 0.000000 12 H 2.492567 0.000000 13 S 4.595068 4.565079 0.000000 14 O 3.901312 4.208204 1.406127 0.000000 15 O 5.537738 5.692814 1.406423 2.628500 0.000000 16 H 3.717728 5.560341 4.863040 4.803867 4.835867 17 H 2.436517 4.763687 5.063551 4.528752 5.499108 18 H 4.924024 6.002800 4.642835 5.174079 4.170371 19 H 5.614211 5.937881 4.484536 5.400546 3.888491 16 17 18 19 16 H 0.000000 17 H 1.800853 0.000000 18 H 2.079775 3.721839 0.000000 19 H 3.721785 5.101598 1.800486 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): 1.1888698 0.7450754 0.6890445 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 329.0017037252 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.129278836167E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=8.53D-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 0.000203513 0.000034191 0.000156283 2 6 0.000221889 0.000017900 0.000167371 3 6 0.000100583 0.000012780 0.000101859 4 6 0.000046117 0.000014919 0.000059002 5 6 -0.000011611 0.000010137 0.000036850 6 6 0.000068533 -0.000006081 0.000086442 7 1 0.000029556 0.000000764 0.000010026 8 1 0.000033494 0.000008138 0.000009388 9 6 0.000057172 0.000012195 0.000045019 10 6 0.000053348 0.000017117 0.000056107 11 1 -0.000014699 -0.000007261 0.000007602 12 1 0.000002283 -0.000002714 0.000007184 13 16 -0.000319693 -0.000024781 -0.000388512 14 8 -0.000309930 -0.000104906 -0.000285919 15 8 -0.000168662 0.000003225 -0.000090337 16 1 0.000008071 0.000005443 0.000007030 17 1 0.000000036 -0.000000426 0.000004345 18 1 -0.000010469 0.000007900 0.000006826 19 1 0.000010470 0.000001461 0.000003433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388512 RMS 0.000109138 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 = 0.022305359 at pt 50 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.72975 # 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 0.119064 1.337900 1.863631 2 6 0 0.295044 0.003298 1.910749 3 6 0 1.111893 -0.715985 0.917497 4 6 0 1.743049 0.094934 -0.157332 5 6 0 1.499735 1.548115 -0.134016 6 6 0 0.738276 2.133354 0.810196 7 1 0 -0.479465 1.867609 2.602968 8 1 0 -0.157083 -0.604535 2.695006 9 6 0 1.259676 -2.048434 1.005095 10 6 0 2.502730 -0.445385 -1.124749 11 1 0 1.965513 2.129451 -0.930818 12 1 0 0.559023 3.207099 0.822290 13 16 0 -1.975094 -0.233059 -0.816815 14 8 0 -1.550990 0.659521 -1.817113 15 8 0 -2.098530 -1.621765 -0.631940 16 1 0 2.716697 -1.501584 -1.200147 17 1 0 2.961017 0.134137 -1.912726 18 1 0 1.842939 -2.634300 0.309243 19 1 0 0.799478 -2.648656 1.776434 --------------------------------------------------------------------- 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 1.088783 2.134172 3.471051 3.962475 3.392697 8 H 2.130844 1.090385 2.186838 3.497941 3.922030 9 C 3.674961 2.441378 1.343478 2.485742 3.780260 10 C 4.218102 3.780138 2.485643 1.343486 2.441638 11 H 3.441638 3.922435 3.498777 2.187929 1.090777 12 H 2.184459 3.393932 3.962994 3.470901 2.133469 13 S 3.746758 3.556543 3.573590 3.790393 3.963991 14 O 4.098432 4.211345 4.057222 3.731531 3.595738 15 O 4.461525 3.851661 3.678044 4.234387 4.821159 16 H 4.919055 4.219804 2.770736 2.141103 3.452289 17 H 4.877152 4.662991 3.485989 2.136911 2.701571 18 H 4.600678 3.452205 2.141106 2.770630 4.219818 19 H 4.045144 2.702841 2.137894 3.486698 4.664018 6 7 8 9 10 6 C 0.000000 7 H 2.183471 0.000000 8 H 3.442414 2.494774 0.000000 9 C 4.218672 4.573096 2.635877 0.000000 10 C 3.675215 5.304650 4.657302 2.941290 0.000000 11 H 2.130084 4.305128 5.012654 4.658400 2.637422 12 H 1.088672 2.458354 4.306789 5.305183 4.572702 13 S 3.950879 4.283063 3.971908 4.132636 4.493419 14 O 3.783605 4.705822 4.888766 4.816401 4.258266 15 O 4.922209 5.026105 3.984036 3.760250 4.774759 16 H 4.600913 6.002549 4.922959 2.699083 1.080288 17 H 4.043730 5.935767 5.612430 4.021424 1.080175 18 H 4.919528 5.560748 3.716436 1.080576 2.698704 19 H 4.879034 4.766078 2.436639 1.080283 4.021484 11 12 13 14 15 11 H 0.000000 12 H 2.492574 0.000000 13 S 4.595958 4.576363 0.000000 14 O 3.913056 4.231873 1.406114 0.000000 15 O 5.538718 5.700465 1.406385 2.628441 0.000000 16 H 3.717692 5.560351 4.875346 4.823295 4.850125 17 H 2.436483 4.763715 5.069619 4.543498 5.506597 18 H 4.924033 6.002800 4.648800 5.185500 4.176869 19 H 5.614192 5.937851 4.500921 5.420545 3.905537 16 17 18 19 16 H 0.000000 17 H 1.800845 0.000000 18 H 2.079605 3.721758 0.000000 19 H 3.721765 5.101576 1.800463 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): 1.1874742 0.7384364 0.6840205 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 328.6130393157 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.129871667432E-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 0.000192231 0.000033196 0.000144443 2 6 0.000210819 0.000015579 0.000157151 3 6 0.000091625 0.000011018 0.000096658 4 6 0.000039427 0.000013979 0.000054491 5 6 -0.000019693 0.000008518 0.000032551 6 6 0.000057980 -0.000009659 0.000079738 7 1 0.000028968 0.000000462 0.000008005 8 1 0.000033156 0.000008707 0.000006980 9 6 0.000049971 0.000011686 0.000040608 10 6 0.000049017 0.000015750 0.000053097 11 1 -0.000015917 -0.000008385 0.000008671 12 1 0.000001237 -0.000003414 0.000006808 13 16 -0.000270718 -0.000014990 -0.000359921 14 8 -0.000291891 -0.000102464 -0.000263541 15 8 -0.000161997 0.000004680 -0.000087144 16 1 0.000007622 0.000006039 0.000006833 17 1 -0.000000284 -0.000000725 0.000004317 18 1 -0.000011451 0.000008587 0.000007544 19 1 0.000009900 0.000001434 0.000002712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359921 RMS 0.000100625 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 = 0.026675386 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.03486 # 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 0.132293 1.339442 1.875118 2 6 0 0.309902 0.005092 1.922821 3 6 0 1.118888 -0.715005 0.923750 4 6 0 1.745926 0.095698 -0.153650 5 6 0 1.498639 1.548235 -0.132532 6 6 0 0.742263 2.133858 0.815513 7 1 0 -0.460794 1.869700 2.618429 8 1 0 -0.135581 -0.601984 2.711450 9 6 0 1.263018 -2.048055 1.008222 10 6 0 2.506197 -0.444133 -1.120877 11 1 0 1.957681 2.128821 -0.933787 12 1 0 0.560615 3.207224 0.826399 13 16 0 -1.982302 -0.233872 -0.825880 14 8 0 -1.566237 0.655216 -1.832637 15 8 0 -2.107468 -1.621798 -0.636593 16 1 0 2.723827 -1.499735 -1.194141 17 1 0 2.961597 0.135226 -1.910646 18 1 0 1.839870 -2.634640 0.307644 19 1 0 0.805949 -2.648094 1.781554 --------------------------------------------------------------------- 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 1.088778 2.134152 3.471028 3.962464 3.392714 8 H 2.130807 1.090381 2.186856 3.497946 3.922034 9 C 3.674940 2.441380 1.343477 2.485724 3.780231 10 C 4.218121 3.780161 2.485658 1.343487 2.441624 11 H 3.441672 3.922450 3.498766 2.187931 1.090783 12 H 2.184464 3.393913 3.962957 3.470886 2.133467 13 S 3.773886 3.587013 3.593059 3.802655 3.971598 14 O 4.135289 4.248062 4.084737 3.755327 3.616809 15 O 4.482652 3.878280 3.696799 4.246372 4.827754 16 H 4.919077 4.219833 2.770756 2.141102 3.452278 17 H 4.877202 4.663034 3.486010 2.136926 2.701579 18 H 4.600665 3.452215 2.141121 2.770625 4.219792 19 H 4.045121 2.702853 2.137894 3.486684 4.663981 6 7 8 9 10 6 C 0.000000 7 H 2.183491 0.000000 8 H 3.442385 2.494722 0.000000 9 C 4.218616 4.573085 2.635941 0.000000 10 C 3.675201 5.304646 4.657320 2.941279 0.000000 11 H 2.130098 4.305160 5.012663 4.658353 2.637416 12 H 1.088682 2.458377 4.306758 5.305128 4.572699 13 S 3.965295 4.313150 4.007316 4.145756 4.503094 14 O 3.811594 4.744362 4.927073 4.835581 4.277837 15 O 4.933005 5.049482 4.017182 3.774558 4.786161 16 H 4.600902 6.002549 4.922987 2.699077 1.080290 17 H 4.043750 5.935796 5.612464 4.021402 1.080176 18 H 4.919476 5.560743 3.716501 1.080578 2.698701 19 H 4.878970 4.766074 2.436750 1.080278 4.021491 11 12 13 14 15 11 H 0.000000 12 H 2.492589 0.000000 13 S 4.595370 4.586675 0.000000 14 O 3.923957 4.255198 1.406111 0.000000 15 O 5.539035 5.707755 1.406355 2.628355 0.000000 16 H 3.717686 5.560353 4.887297 4.843154 4.864892 17 H 2.436498 4.763748 5.074947 4.558262 5.514142 18 H 4.923982 6.002747 4.653768 5.196684 4.183170 19 H 5.614132 5.937782 4.516804 5.440726 3.922846 16 17 18 19 16 H 0.000000 17 H 1.800837 0.000000 18 H 2.079602 3.721726 0.000000 19 H 3.721792 5.101571 1.800440 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): 1.1861588 0.7319693 0.6791085 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 328.2315849934 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.130422332203E-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 0.000181480 0.000032439 0.000132805 2 6 0.000200032 0.000013438 0.000147009 3 6 0.000083124 0.000009375 0.000091694 4 6 0.000033407 0.000013226 0.000050245 5 6 -0.000026479 0.000007109 0.000028953 6 6 0.000048584 -0.000012969 0.000073739 7 1 0.000028398 0.000000182 0.000005976 8 1 0.000032794 0.000009306 0.000004506 9 6 0.000043187 0.000011421 0.000036383 10 6 0.000044898 0.000014505 0.000050148 11 1 -0.000016962 -0.000009496 0.000009852 12 1 0.000000329 -0.000004112 0.000006520 13 16 -0.000226079 -0.000006611 -0.000334057 14 8 -0.000274844 -0.000100392 -0.000241192 15 8 -0.000155398 0.000006188 -0.000083813 16 1 0.000007134 0.000006665 0.000006616 17 1 -0.000000564 -0.000001009 0.000004296 18 1 -0.000012386 0.000009317 0.000008314 19 1 0.000009344 0.000001418 0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334057 RMS 0.000092825 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 = 0.031758973 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.33998 # 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 0.145639 1.340976 1.886707 2 6 0 0.325013 0.006901 1.935059 3 6 0 1.125803 -0.714052 0.930025 4 6 0 1.748576 0.096425 -0.150017 5 6 0 1.496992 1.548251 -0.131253 6 6 0 0.745872 2.134276 0.820709 7 1 0 -0.441769 1.871822 2.634093 8 1 0 -0.113453 -0.599365 2.728225 9 6 0 1.266083 -2.047710 1.011284 10 6 0 2.509609 -0.442861 -1.116946 11 1 0 1.948930 2.128020 -0.937132 12 1 0 0.561605 3.207218 0.830287 13 16 0 -1.988833 -0.234629 -0.834781 14 8 0 -1.581574 0.650898 -1.848261 15 8 0 -2.116697 -1.621722 -0.641402 16 1 0 2.731177 -1.497803 -1.187921 17 1 0 2.962019 0.136325 -1.908560 18 1 0 1.836238 -2.635031 0.305853 19 1 0 0.812251 -2.647558 1.786661 --------------------------------------------------------------------- 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 1.088775 2.134135 3.471005 3.962437 3.392732 8 H 2.130776 1.090378 2.186877 3.497935 3.922040 9 C 3.674909 2.441394 1.343475 2.485706 3.780165 10 C 4.218100 3.780143 2.485670 1.343486 2.441620 11 H 3.441710 3.922465 3.498741 2.187937 1.090789 12 H 2.184471 3.393896 3.962907 3.470869 2.133467 13 S 3.800658 3.617214 3.611834 3.814017 3.978013 14 O 4.172464 4.285244 4.112402 3.779070 3.637434 15 O 4.504118 3.905447 3.715784 4.258382 4.834018 16 H 4.919046 4.219806 2.770773 2.141101 3.452275 17 H 4.877216 4.663042 3.486029 2.136940 2.701603 18 H 4.600636 3.452233 2.141137 2.770623 4.219715 19 H 4.045094 2.702883 2.137892 3.486670 4.663912 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442361 2.494678 0.000000 9 C 4.218524 4.573074 2.636041 0.000000 10 C 3.675175 5.304591 4.657284 2.941303 0.000000 11 H 2.130116 4.305197 5.012673 4.658253 2.637446 12 H 1.088693 2.458406 4.306733 5.305028 4.572692 13 S 3.978815 4.343228 4.042906 4.158088 4.512090 14 O 3.839376 4.783440 4.966161 4.854753 4.297546 15 O 4.943641 5.073371 4.051245 3.788936 4.797766 16 H 4.600872 6.002478 4.922937 2.699147 1.080293 17 H 4.043763 5.935774 5.612445 4.021405 1.080178 18 H 4.919376 5.560731 3.716600 1.080580 2.698777 19 H 4.878873 4.766078 2.436917 1.080273 4.021523 11 12 13 14 15 11 H 0.000000 12 H 2.492611 0.000000 13 S 4.593317 4.596030 0.000000 14 O 3.934018 4.278154 1.406115 0.000000 15 O 5.538712 5.714703 1.406332 2.628244 0.000000 16 H 3.717714 5.560344 4.898858 4.863412 4.880155 17 H 2.436569 4.763785 5.079522 4.573035 5.521754 18 H 4.923856 6.002632 4.657697 5.207587 4.189245 19 H 5.614021 5.937666 4.532135 5.461031 3.940376 16 17 18 19 16 H 0.000000 17 H 1.800829 0.000000 18 H 2.079798 3.721750 0.000000 19 H 3.721874 5.101585 1.800416 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): 1.1849331 0.7256751 0.6743087 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 327.8576988449 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.130933560362E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.000171305 0.000031904 0.000121439 2 6 0.000189608 0.000011461 0.000137030 3 6 0.000075087 0.000007834 0.000086990 4 6 0.000028009 0.000012639 0.000046256 5 6 -0.000032115 0.000005895 0.000025968 6 6 0.000040270 -0.000016034 0.000068397 7 1 0.000027855 -0.000000080 0.000003950 8 1 0.000032422 0.000009929 0.000001986 9 6 0.000036863 0.000011390 0.000032380 10 6 0.000041000 0.000013361 0.000047279 11 1 -0.000017851 -0.000010593 0.000011128 12 1 -0.000000452 -0.000004805 0.000006312 13 16 -0.000186051 0.000000183 -0.000310849 14 8 -0.000258494 -0.000098504 -0.000218981 15 8 -0.000148791 0.000007883 -0.000080405 16 1 0.000006615 0.000007317 0.000006384 17 1 -0.000000813 -0.000001281 0.000004279 18 1 -0.000013275 0.000010092 0.000009138 19 1 0.000008808 0.000001408 0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310849 RMS 0.000085717 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 = 0.037588651 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.64509 # 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 0.159099 1.342511 1.898381 2 6 0 0.340370 0.008732 1.947442 3 6 0 1.132626 -0.713122 0.936314 4 6 0 1.751000 0.097117 -0.146434 5 6 0 1.494806 1.548162 -0.130168 6 6 0 0.749112 2.134611 0.825786 7 1 0 -0.422391 1.873987 2.649930 8 1 0 -0.090715 -0.596670 2.745296 9 6 0 1.268851 -2.047393 1.014275 10 6 0 2.512960 -0.441567 -1.112965 11 1 0 1.939284 2.127043 -0.940827 12 1 0 0.562010 3.207085 0.833966 13 16 0 -1.994690 -0.235346 -0.843529 14 8 0 -1.596972 0.646579 -1.863930 15 8 0 -2.126213 -1.621545 -0.646357 16 1 0 2.738728 -1.495782 -1.181503 17 1 0 2.962282 0.137437 -1.906471 18 1 0 1.832021 -2.635464 0.303874 19 1 0 0.818352 -2.647041 1.791743 --------------------------------------------------------------------- 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 2.875139 2.526263 1.487016 0.000000 5 C 2.437502 2.831789 2.526254 1.473578 0.000000 6 C 1.458080 2.438143 2.875567 2.469893 1.346785 7 H 1.088772 2.134120 3.470979 3.962392 3.392750 8 H 2.130750 1.090375 2.186902 3.497908 3.922049 9 C 3.674866 2.441419 1.343471 2.485687 3.780056 10 C 4.218033 3.780080 2.485680 1.343483 2.441629 11 H 3.441751 3.922482 3.498699 2.187947 1.090795 12 H 2.184480 3.393879 3.962840 3.470848 2.133469 13 S 3.827076 3.647136 3.629906 3.824482 3.983260 14 O 4.209880 4.322812 4.140152 3.802711 3.657577 15 O 4.525922 3.933145 3.734985 4.270422 4.839966 16 H 4.918950 4.219713 2.770787 2.141098 3.452281 17 H 4.877186 4.663007 3.486046 2.136951 2.701646 18 H 4.600587 3.452262 2.141152 2.770621 4.219577 19 H 4.045060 2.702932 2.137889 3.486656 4.663803 6 7 8 9 10 6 C 0.000000 7 H 2.183540 0.000000 8 H 3.442343 2.494644 0.000000 9 C 4.218390 4.573061 2.636181 0.000000 10 C 3.675134 5.304475 4.657183 2.941366 0.000000 11 H 2.130138 4.305239 5.012685 4.658092 2.637517 12 H 1.088703 2.458439 4.306714 5.304873 4.572681 13 S 3.991461 4.373290 4.078644 4.169610 4.520402 14 O 3.866901 4.822976 5.005941 4.873857 4.317355 15 O 4.954131 5.097770 4.086187 3.803354 4.809573 16 H 4.600819 6.002324 4.922793 2.699306 1.080295 17 H 4.043768 5.935690 5.612365 4.021436 1.080180 18 H 4.919217 5.560710 3.716737 1.080582 2.698943 19 H 4.878736 4.766091 2.437147 1.080270 4.021584 11 12 13 14 15 11 H 0.000000 12 H 2.492642 0.000000 13 S 4.589825 4.604458 0.000000 14 O 3.943221 4.300702 1.406126 0.000000 15 O 5.537769 5.721326 1.406316 2.628111 0.000000 16 H 3.717781 5.560321 4.910007 4.884026 4.895900 17 H 2.436705 4.763827 5.083344 4.587792 5.529438 18 H 4.923643 6.002442 4.660560 5.218158 4.195067 19 H 5.613850 5.937495 4.546882 5.481393 3.958085 16 17 18 19 16 H 0.000000 17 H 1.800822 0.000000 18 H 2.080225 3.721840 0.000000 19 H 3.722019 5.101622 1.800392 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): 1.1838065 0.7195539 0.6696204 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 327.4917148748 Hartrees. Integral buffers will 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo irc extension.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) = -0.131407954979E-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 0.000161706 0.000031577 0.000110396 2 6 0.000179613 0.000009637 0.000127263 3 6 0.000067538 0.000006394 0.000082576 4 6 0.000023202 0.000012194 0.000042508 5 6 -0.000036716 0.000004871 0.000023535 6 6 0.000032970 -0.000018880 0.000063659 7 1 0.000027344 -0.000000328 0.000001931 8 1 0.000032036 0.000010564 -0.000000545 9 6 0.000031012 0.000011573 0.000028617 10 6 0.000037307 0.000012305 0.000044491 11 1 -0.000018609 -0.000011677 0.000012484 12 1 -0.000001119 -0.000005493 0.000006173 13 16 -0.000150800 0.000005254 -0.000290072 14 8 -0.000242583 -0.000096564 -0.000197128 15 8 -0.000142126 0.000009815 -0.000076972 16 1 0.000006068 0.000007988 0.000006137 17 1 -0.000001031 -0.000001546 0.000004270 18 1 -0.000014118 0.000010907 0.000010010 19 1 0.000008305 0.000001409 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290072 RMS 0.000079258 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 = 0.044157758 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 14.95021 # 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 -14.95021 2 -0.02263 -14.64509 3 -0.02258 -14.33998 4 -0.02252 -14.03486 5 -0.02246 -13.72975 6 -0.02240 -13.42464 7 -0.02233 -13.11952 8 -0.02226 -12.81441 9 -0.02218 -12.50929 10 -0.02209 -12.20417 11 -0.02200 -11.89906 12 -0.02191 -11.59394 13 -0.02180 -11.28882 14 -0.02169 -10.98371 15 -0.02157 -10.67859 16 -0.02144 -10.37348 17 -0.02131 -10.06836 18 -0.02116 -9.76325 19 -0.02100 -9.45813 20 -0.02083 -9.15301 21 -0.02064 -8.84789 22 -0.02044 -8.54277 23 -0.02022 -8.23764 24 -0.01998 -7.93252 25 -0.01972 -7.62739 26 -0.01944 -7.32227 27 -0.01913 -7.01716 28 -0.01880 -6.71204 29 -0.01843 -6.40694 30 -0.01803 -6.10184 31 -0.01759 -5.79675 32 -0.01712 -5.49165 33 -0.01659 -5.18656 34 -0.01602 -4.88146 35 -0.01540 -4.57635 36 -0.01471 -4.27124 37 -0.01396 -3.96612 38 -0.01314 -3.66100 39 -0.01224 -3.35587 40 -0.01126 -3.05074 41 -0.01020 -2.74561 42 -0.00906 -2.44049 43 -0.00783 -2.13537 44 -0.00653 -1.83027 45 -0.00518 -1.52518 46 -0.00380 -1.22011 47 -0.00246 -0.91505 48 -0.00126 -0.61002 49 -0.00036 -0.30501 50 0.00000 0.00000 51 -0.00046 0.30509 52 -0.00199 0.61014 53 -0.00470 0.91524 54 -0.00847 1.22033 55 -0.01299 1.52542 56 -0.01786 1.83048 57 -0.02262 2.13543 58 -0.02692 2.44014 59 -0.03054 2.74446 60 -0.03346 3.04857 61 -0.03574 3.35273 62 -0.03745 3.65659 63 -0.03871 3.95995 64 -0.03964 4.26352 65 -0.04035 4.56759 66 -0.04090 4.87198 67 -0.04131 5.17661 68 -0.04161 5.48140 69 -0.04179 5.78609 70 -0.04188 6.08718 -------------------------------------------------------------------------- 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 0.159099 1.342511 1.898381 2 6 0 0.340370 0.008732 1.947442 3 6 0 1.132626 -0.713122 0.936314 4 6 0 1.751000 0.097117 -0.146434 5 6 0 1.494806 1.548162 -0.130168 6 6 0 0.749112 2.134611 0.825786 7 1 0 -0.422391 1.873987 2.649930 8 1 0 -0.090715 -0.596670 2.745296 9 6 0 1.268851 -2.047393 1.014275 10 6 0 2.512960 -0.441567 -1.112965 11 1 0 1.939284 2.127043 -0.940827 12 1 0 0.562010 3.207085 0.833966 13 16 0 -1.994690 -0.235346 -0.843529 14 8 0 -1.596972 0.646579 -1.863930 15 8 0 -2.126213 -1.621545 -0.646357 16 1 0 2.738728 -1.495782 -1.181503 17 1 0 2.962282 0.137437 -1.906471 18 1 0 1.832021 -2.635464 0.303874 19 1 0 0.818352 -2.647041 1.791743 --------------------------------------------------------------------- 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 2.875139 2.526263 1.487016 0.000000 5 C 2.437502 2.831789 2.526254 1.473578 0.000000 6 C 1.458080 2.438143 2.875567 2.469893 1.346785 7 H 1.088772 2.134120 3.470979 3.962392 3.392750 8 H 2.130750 1.090375 2.186902 3.497908 3.922049 9 C 3.674866 2.441419 1.343471 2.485687 3.780056 10 C 4.218033 3.780080 2.485680 1.343483 2.441629 11 H 3.441751 3.922482 3.498699 2.187947 1.090795 12 H 2.184480 3.393879 3.962840 3.470848 2.133469 13 S 3.827076 3.647136 3.629906 3.824482 3.983260 14 O 4.209880 4.322812 4.140152 3.802711 3.657577 15 O 4.525922 3.933145 3.734985 4.270422 4.839966 16 H 4.918950 4.219713 2.770787 2.141098 3.452281 17 H 4.877186 4.663007 3.486046 2.136951 2.701646 18 H 4.600587 3.452262 2.141152 2.770621 4.219577 19 H 4.045060 2.702932 2.137889 3.486656 4.663803 6 7 8 9 10 6 C 0.000000 7 H 2.183540 0.000000 8 H 3.442343 2.494644 0.000000 9 C 4.218390 4.573061 2.636181 0.000000 10 C 3.675134 5.304475 4.657183 2.941366 0.000000 11 H 2.130138 4.305239 5.012685 4.658092 2.637517 12 H 1.088703 2.458439 4.306714 5.304873 4.572681 13 S 3.991461 4.373290 4.078644 4.169610 4.520402 14 O 3.866901 4.822976 5.005941 4.873857 4.317355 15 O 4.954131 5.097770 4.086187 3.803354 4.809573 16 H 4.600819 6.002324 4.922793 2.699306 1.080295 17 H 4.043768 5.935690 5.612365 4.021436 1.080180 18 H 4.919217 5.560710 3.716737 1.080582 2.698943 19 H 4.878736 4.766091 2.437147 1.080270 4.021584 11 12 13 14 15 11 H 0.000000 12 H 2.492642 0.000000 13 S 4.589825 4.604458 0.000000 14 O 3.943221 4.300702 1.406126 0.000000 15 O 5.537769 5.721326 1.406316 2.628111 0.000000 16 H 3.717781 5.560321 4.910007 4.884026 4.895900 17 H 2.436705 4.763827 5.083344 4.587792 5.529438 18 H 4.923643 6.002442 4.660560 5.218158 4.195067 19 H 5.613850 5.937495 4.546882 5.481393 3.958085 16 17 18 19 16 H 0.000000 17 H 1.800822 0.000000 18 H 2.080225 3.721840 0.000000 19 H 3.722019 5.101622 1.800392 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): 1.1838065 0.7195539 0.6696204 ********************************************************************** 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 -0.52407 -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 0.21133 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 4.142629 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177491 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960366 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.953015 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152241 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.853949 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847356 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.343640 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.352664 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846279 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850905 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.859347 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.569307 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572101 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841589 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841811 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841908 Mulliken charges: 1 1 C -0.142629 2 C -0.177491 3 C 0.039634 4 C 0.046985 5 C -0.152241 6 C -0.152302 7 H 0.146051 8 H 0.152644 9 C -0.343640 10 C -0.352664 11 H 0.153721 12 H 0.149095 13 S 1.140653 14 O -0.569307 15 O -0.572101 16 H 0.158411 17 H 0.158189 18 H 0.158903 19 H 0.158092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003422 2 C -0.024848 3 C 0.039634 4 C 0.046985 5 C 0.001480 6 C -0.003207 9 C -0.026646 10 C -0.036065 13 S 1.140653 14 O -0.569307 15 O -0.572101 APT charges: 1 1 C -0.142629 2 C -0.177491 3 C 0.039634 4 C 0.046985 5 C -0.152241 6 C -0.152302 7 H 0.146051 8 H 0.152644 9 C -0.343640 10 C -0.352664 11 H 0.153721 12 H 0.149095 13 S 1.140653 14 O -0.569307 15 O -0.572101 16 H 0.158411 17 H 0.158189 18 H 0.158903 19 H 0.158092 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003422 2 C -0.024848 3 C 0.039634 4 C 0.046985 5 C 0.001480 6 C -0.003207 9 C -0.026646 10 C -0.036065 13 S 1.140653 14 O -0.569307 15 O -0.572101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3210 Y= 0.2600 Z= 1.5563 Tot= 1.6102 N-N= 3.274917148748D+02 E-N=-5.836296674579D+02 KE=-3.417618560252D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.953 -4.689 123.803 -33.559 -14.526 67.094 This type of calculation cannot be archived. A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 20 minutes 32.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 13:32:22 2017.