Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1120. 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 19-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diel s-alder- exo-irc.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 2.71874 -1.13954 -0.45112 C 1.56562 -1.55528 0.12463 C 0.58463 -0.60644 0.64634 C 0.88537 0.81546 0.5138 C 2.13039 1.1974 -0.14338 C 3.01054 0.27164 -0.59291 H 3.45784 -1.84888 -0.82398 H 1.33704 -2.61444 0.2361 H 2.32778 2.26491 -0.24801 H 3.94752 0.55304 -1.06822 O -1.45929 1.1865 -0.55398 S -1.98394 -0.16857 -0.60379 O -3.25498 -0.65123 -0.16752 C -0.04292 1.76568 0.85107 H -0.86728 1.59266 1.53325 H 0.06653 2.80517 0.5646 C -0.6316 -1.04441 1.10563 H -0.88962 -2.09562 1.12545 H -1.2472 -0.46887 1.78914 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 2.718736 -1.139544 -0.451120 2 6 0 1.565616 -1.555284 0.124631 3 6 0 0.584631 -0.606435 0.646341 4 6 0 0.885368 0.815458 0.513800 5 6 0 2.130385 1.197400 -0.143381 6 6 0 3.010544 0.271642 -0.592914 7 1 0 3.457836 -1.848881 -0.823979 8 1 0 1.337039 -2.614436 0.236100 9 1 0 2.327778 2.264913 -0.248008 10 1 0 3.947520 0.553041 -1.068219 11 8 0 -1.459291 1.186495 -0.553980 12 16 0 -1.983940 -0.168572 -0.603791 13 8 0 -3.254976 -0.651230 -0.167520 14 6 0 -0.042916 1.765678 0.851072 15 1 0 -0.867280 1.592663 1.533247 16 1 0 0.066527 2.805166 0.564600 17 6 0 -0.631602 -1.044407 1.105625 18 1 0 -0.889622 -2.095617 1.125445 19 1 0 -1.247195 -0.468871 1.789140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458258 1.461105 0.000000 4 C 2.848568 2.496920 1.459380 0.000000 5 C 2.429438 2.822776 2.503365 1.458710 0.000000 6 C 1.448000 2.437283 2.862137 2.457015 1.354174 7 H 1.090161 2.136950 3.458442 3.937759 3.391927 8 H 2.134634 1.089255 2.183228 3.470633 3.911968 9 H 3.432846 3.913267 3.476070 2.182159 1.090640 10 H 2.180726 3.397262 3.948813 3.456649 2.138341 11 O 4.782985 4.138590 2.972034 2.602931 3.613099 12 S 4.804296 3.879809 2.890002 3.232685 4.359533 13 O 6.000343 4.913326 3.925170 4.444977 5.693868 14 C 4.214587 3.760835 2.462245 1.370541 2.456647 15 H 4.925665 4.220516 2.780410 2.171427 3.457356 16 H 4.860724 4.631886 3.451686 2.152213 2.710288 17 C 3.695574 2.459901 1.371854 2.471953 3.770184 18 H 4.052145 2.705879 2.149564 3.463965 4.644817 19 H 4.604039 3.444240 2.163446 2.797109 4.233101 6 7 8 9 10 6 C 0.000000 7 H 2.179468 0.000000 8 H 3.437634 2.491510 0.000000 9 H 2.135008 4.304890 5.002397 0.000000 10 H 1.087669 2.463468 4.306828 2.495359 0.000000 11 O 4.562663 5.784855 4.784429 3.949493 5.468026 12 S 5.013859 5.699548 4.209106 4.963803 5.993216 13 O 6.347393 6.850340 5.010358 6.299009 7.357817 14 C 3.693353 5.303404 4.633343 2.660339 4.591051 15 H 4.615536 6.008941 4.923545 3.719299 5.570524 16 H 4.052878 5.923621 5.576217 2.462816 4.774963 17 C 4.228741 4.592826 2.663947 4.641320 5.314677 18 H 4.875240 4.770904 2.453187 5.590372 5.935107 19 H 4.934661 5.556090 3.700493 4.940038 6.016134 11 12 13 14 15 11 O 0.000000 12 S 1.453941 0.000000 13 O 2.598282 1.427874 0.000000 14 C 2.077436 3.102503 4.146843 0.000000 15 H 2.207253 2.985935 3.691715 1.083916 0.000000 16 H 2.489867 3.796402 4.849232 1.083780 1.811197 17 C 2.901083 2.349044 2.942376 2.882347 2.681892 18 H 3.730583 2.810924 3.058253 3.962549 3.710823 19 H 2.876705 2.521724 2.809441 2.706191 2.111809 16 17 18 19 16 H 0.000000 17 C 3.949595 0.000000 18 H 5.024584 1.082594 0.000000 19 H 3.734258 1.085076 1.792945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113542 0.6908572 0.5919443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3162249993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778251614E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055098 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259799 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142562 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221145 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856678 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845513 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638807 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801848 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633185 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089136 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852407 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852235 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543467 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823307 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821416 Mulliken charges: 1 1 C -0.055098 2 C -0.259799 3 C 0.204518 4 C -0.142562 5 C -0.069772 6 C -0.221145 7 H 0.141272 8 H 0.160587 9 H 0.143322 10 H 0.154487 11 O -0.638807 12 S 1.198152 13 O -0.633185 14 C -0.089136 15 H 0.147593 16 H 0.147765 17 C -0.543467 18 H 0.176693 19 H 0.178584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086174 2 C -0.099212 3 C 0.204518 4 C -0.142562 5 C 0.073550 6 C -0.066659 11 O -0.638807 12 S 1.198152 13 O -0.633185 14 C 0.206223 17 C -0.188191 APT charges: 1 1 C -0.055098 2 C -0.259799 3 C 0.204518 4 C -0.142562 5 C -0.069772 6 C -0.221145 7 H 0.141272 8 H 0.160587 9 H 0.143322 10 H 0.154487 11 O -0.638807 12 S 1.198152 13 O -0.633185 14 C -0.089136 15 H 0.147593 16 H 0.147765 17 C -0.543467 18 H 0.176693 19 H 0.178584 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086174 2 C -0.099212 3 C 0.204518 4 C -0.142562 5 C 0.073550 6 C -0.066659 11 O -0.638807 12 S 1.198152 13 O -0.633185 14 C 0.206223 17 C -0.188191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373162249993D+02 E-N=-6.031492492032D+02 KE=-3.430471559160D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.266 14.941 106.598 -18.810 -1.835 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000852 0.000001576 -0.000000378 2 6 -0.000001546 0.000000588 0.000000899 3 6 0.000002708 0.000001520 -0.000002666 4 6 0.000007555 -0.000006955 0.000000226 5 6 -0.000002580 0.000001260 0.000002210 6 6 0.000000498 -0.000002531 -0.000000440 7 1 0.000000149 -0.000000131 -0.000000076 8 1 0.000000028 -0.000000029 -0.000000101 9 1 0.000000024 -0.000000335 0.000000080 10 1 0.000000121 0.000000084 -0.000000086 11 8 0.000006357 0.000009748 0.000005592 12 16 0.000001351 -0.000009699 0.000003948 13 8 0.000000838 0.000000012 0.000000354 14 6 -0.000014798 0.000000472 -0.000011837 15 1 0.000001240 -0.000000107 0.000002681 16 1 0.000002245 0.000001274 0.000002353 17 6 -0.000005171 0.000003100 -0.000000974 18 1 -0.000000189 0.000000802 -0.000000798 19 1 0.000000316 -0.000000651 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014798 RMS 0.000003859 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 0.2694 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 2.766630 -1.137205 -0.432183 2 6 0 1.612228 -1.553238 0.144122 3 6 0 0.632349 -0.604041 0.661496 4 6 0 0.931636 0.813387 0.528725 5 6 0 2.175124 1.198086 -0.124485 6 6 0 3.057731 0.272222 -0.573677 7 1 0 3.505203 -1.847533 -0.804359 8 1 0 1.384339 -2.612418 0.255854 9 1 0 2.372639 2.265548 -0.228749 10 1 0 3.994813 0.555468 -1.047511 11 8 0 -1.399318 1.190545 -0.523166 12 16 0 -1.930270 -0.169355 -0.579491 13 8 0 -3.206400 -0.647307 -0.148246 14 6 0 -0.011747 1.761266 0.853761 15 1 0 -0.818495 1.591700 1.558836 16 1 0 0.093455 2.798986 0.557719 17 6 0 -0.594642 -1.039265 1.109630 18 1 0 -0.849651 -2.091399 1.130001 19 1 0 -1.197603 -0.470777 1.810924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355675 0.000000 3 C 2.456736 1.459045 0.000000 4 C 2.845234 2.492397 1.454752 0.000000 5 C 2.428609 2.821132 2.499117 1.456344 0.000000 6 C 1.446114 2.436600 2.859365 2.455286 1.355726 7 H 1.090216 2.137658 3.456630 3.934572 3.392217 8 H 2.135504 1.089164 2.182569 3.466344 3.910235 9 H 3.431522 3.911570 3.472130 2.181519 1.090576 10 H 2.179955 3.397550 3.946052 3.454576 2.139206 11 O 4.773030 4.128320 2.958316 2.584970 3.596615 12 S 4.797843 3.871439 2.880281 3.222489 4.350999 13 O 5.999809 4.911758 3.923462 4.440187 5.689187 14 C 4.215942 3.758567 2.458964 1.376261 2.461004 15 H 4.925871 4.219060 2.780548 2.174824 3.456914 16 H 4.859977 4.628130 3.446995 2.155456 2.713233 17 C 3.699315 2.463057 1.376863 2.469676 3.768340 18 H 4.053195 2.705998 2.151291 3.460101 4.641520 19 H 4.603346 3.441671 2.165103 2.797637 4.231572 6 7 8 9 10 6 C 0.000000 7 H 2.178717 0.000000 8 H 3.436497 2.491419 0.000000 9 H 2.135807 4.304818 5.000612 0.000000 10 H 1.087598 2.464397 4.306836 2.495234 0.000000 11 O 4.550951 5.776098 4.776833 3.933189 5.456639 12 S 5.007513 5.693085 4.201546 4.956491 5.987573 13 O 6.345539 6.849573 5.009974 6.294194 7.356142 14 C 3.698179 5.304878 4.629866 2.666725 4.595793 15 H 4.616683 6.008942 4.921874 3.719256 5.570885 16 H 4.056048 5.923295 5.571427 2.469366 4.778152 17 C 4.230054 4.596236 2.668353 4.638729 5.315970 18 H 4.874101 4.771371 2.454853 5.586800 5.934332 19 H 4.934191 5.554417 3.697471 4.939065 6.015398 11 12 13 14 15 11 O 0.000000 12 S 1.460963 0.000000 13 O 2.604575 1.429307 0.000000 14 C 2.036419 3.076076 4.124446 0.000000 15 H 2.198411 2.984929 3.691798 1.084770 0.000000 16 H 2.446173 3.768257 4.823315 1.084237 1.814229 17 C 2.878468 2.322451 2.925263 2.871970 2.678409 18 H 3.715676 2.790045 3.045256 3.952394 3.708111 19 H 2.872047 2.518281 2.811544 2.702671 2.112127 16 17 18 19 16 H 0.000000 17 C 3.938307 0.000000 18 H 5.013264 1.082788 0.000000 19 H 3.732118 1.085612 1.791966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253552 0.6934991 0.5933534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6695324635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.089558 0.001999 0.034228 Rot= 1.000000 0.000041 0.000020 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392525438809E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-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=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-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 0.000160944 0.000282811 0.000022312 2 6 -0.000268396 0.000151315 0.000261041 3 6 0.000449307 0.000342638 -0.000530674 4 6 0.000245444 -0.000758771 -0.000500686 5 6 -0.000484135 -0.000000916 0.000214020 6 6 0.000015739 -0.000255672 0.000087477 7 1 -0.000005079 0.000003177 0.000008707 8 1 -0.000003887 0.000008914 0.000009966 9 1 -0.000025697 -0.000006013 0.000006063 10 1 -0.000005749 0.000011958 0.000018255 11 8 0.002297551 0.001050278 0.002084288 12 16 0.001717281 -0.001084545 0.001861903 13 8 0.000129256 0.000378277 0.000183780 14 6 -0.002623195 -0.000547069 -0.001927232 15 1 0.000188210 0.000057493 0.000055962 16 1 -0.000151615 -0.000073596 -0.000171769 17 6 -0.001706649 0.000536336 -0.001638153 18 1 -0.000046831 0.000020568 -0.000087446 19 1 0.000117501 -0.000117181 0.000042187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623195 RMS 0.000811556 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 = 0.000003640 at pt 43 Maximum DWI gradient std dev = 0.070637566 at pt 42 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 2.767215 -1.135781 -0.431786 2 6 0 1.611168 -1.552111 0.145571 3 6 0 0.633484 -0.602333 0.658332 4 6 0 0.931325 0.809614 0.525526 5 6 0 2.172463 1.197602 -0.123309 6 6 0 3.057596 0.271230 -0.572877 7 1 0 3.504713 -1.847492 -0.803621 8 1 0 1.383882 -2.611335 0.257019 9 1 0 2.370322 2.264908 -0.227646 10 1 0 3.994391 0.556692 -1.045786 11 8 0 -1.386428 1.195071 -0.510732 12 16 0 -1.924845 -0.171655 -0.573980 13 8 0 -3.205811 -0.645251 -0.147168 14 6 0 -0.029183 1.755610 0.838083 15 1 0 -0.814873 1.591048 1.568666 16 1 0 0.075531 2.792163 0.535983 17 6 0 -0.605548 -1.034714 1.096116 18 1 0 -0.855478 -2.088238 1.119256 19 1 0 -1.193217 -0.474739 1.817418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357614 0.000000 3 C 2.454737 1.456320 0.000000 4 C 2.841039 2.486825 1.449118 0.000000 5 C 2.427667 2.819268 2.493830 1.453253 0.000000 6 C 1.443575 2.435753 2.855750 2.453034 1.357843 7 H 1.090274 2.138627 3.454226 3.930544 3.392686 8 H 2.136662 1.089053 2.181797 3.461185 3.908262 9 H 3.429852 3.909634 3.467367 2.180793 1.090493 10 H 2.178858 3.397960 3.942468 3.451864 2.140363 11 O 4.763597 4.118656 2.945746 2.567954 3.579918 12 S 4.792200 3.863522 2.872129 3.213955 4.343490 13 O 5.999890 4.910335 3.923119 4.436783 5.685289 14 C 4.218123 3.756507 2.455878 1.383899 2.466352 15 H 4.926333 4.217857 2.781612 2.178987 3.455684 16 H 4.859062 4.624210 3.442221 2.159396 2.715587 17 C 3.704083 2.466793 1.383405 2.467610 3.766640 18 H 4.054234 2.705520 2.153456 3.455825 4.637795 19 H 4.602274 3.438078 2.167164 2.798612 4.229769 6 7 8 9 10 6 C 0.000000 7 H 2.177646 0.000000 8 H 3.435001 2.491252 0.000000 9 H 2.136886 4.304698 4.998571 0.000000 10 H 1.087528 2.465468 4.306792 2.494986 0.000000 11 O 4.539460 5.767689 4.769989 3.916358 5.444908 12 S 5.002086 5.686938 4.194076 4.950277 5.982512 13 O 6.344402 6.848901 5.009405 6.290370 7.354937 14 C 3.704376 5.307161 4.626511 2.674470 4.601687 15 H 4.617807 6.009170 4.920870 3.718371 5.570841 16 H 4.059235 5.922856 5.566632 2.475317 4.780877 17 C 4.231980 4.600419 2.673509 4.636340 5.317872 18 H 4.872633 4.771444 2.455975 5.582993 5.933321 19 H 4.933497 5.552012 3.693417 4.938295 6.014405 11 12 13 14 15 11 O 0.000000 12 S 1.470318 0.000000 13 O 2.613258 1.430852 0.000000 14 C 1.993896 3.049886 4.101929 0.000000 15 H 2.192571 2.988326 3.696174 1.085421 0.000000 16 H 2.404920 3.744027 4.801011 1.084744 1.817121 17 C 2.857215 2.296657 2.908403 2.860889 2.676144 18 H 3.703902 2.771982 3.034816 3.941699 3.706854 19 H 2.871564 2.519111 2.817660 2.699727 2.114828 16 17 18 19 16 H 0.000000 17 C 3.927162 0.000000 18 H 5.002529 1.083012 0.000000 19 H 3.731547 1.085912 1.790217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385147 0.6958869 0.5946066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9862651677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.000204 -0.000077 -0.000120 Rot= 1.000000 0.000030 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464750784994E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-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 0.000318941 0.000587405 0.000061085 2 6 -0.000514920 0.000378910 0.000575754 3 6 0.000805073 0.000663864 -0.001174727 4 6 0.000320382 -0.001531848 -0.001146890 5 6 -0.001006112 -0.000077182 0.000501096 6 6 0.000019709 -0.000515503 0.000223130 7 1 -0.000016182 0.000003559 0.000015965 8 1 -0.000011926 0.000025590 0.000026091 9 1 -0.000060138 -0.000016207 0.000024436 10 1 -0.000012195 0.000030996 0.000040178 11 8 0.005702676 0.002453443 0.005297840 12 16 0.004325080 -0.002409440 0.004569942 13 8 0.000242042 0.000822598 0.000460089 14 6 -0.006169872 -0.001628369 -0.004923790 15 1 0.000297760 0.000064490 0.000184616 16 1 -0.000426575 -0.000160678 -0.000503850 17 6 -0.003898436 0.001435434 -0.004123147 18 1 -0.000134802 0.000072758 -0.000246310 19 1 0.000219496 -0.000199819 0.000138491 ------------------------------------------------------------------- Cartesian Forces: Max 0.006169872 RMS 0.001973374 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 = 0.000005283 at pt 68 Maximum DWI gradient std dev = 0.038421453 at pt 20 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.53838 # 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 2.767989 -1.134201 -0.431542 2 6 0 1.609980 -1.550938 0.147156 3 6 0 0.635267 -0.600508 0.655042 4 6 0 0.931657 0.805505 0.522282 5 6 0 2.169810 1.197166 -0.121871 6 6 0 3.057589 0.269915 -0.572173 7 1 0 3.504088 -1.847538 -0.803186 8 1 0 1.383372 -2.610256 0.257942 9 1 0 2.368186 2.264233 -0.226657 10 1 0 3.993882 0.557858 -1.044448 11 8 0 -1.373315 1.200672 -0.498479 12 16 0 -1.919846 -0.174298 -0.568816 13 8 0 -3.205477 -0.643560 -0.146074 14 6 0 -0.047199 1.750122 0.822503 15 1 0 -0.809634 1.591555 1.579561 16 1 0 0.059573 2.786024 0.516669 17 6 0 -0.616678 -1.030122 1.083205 18 1 0 -0.860319 -2.085293 1.110167 19 1 0 -1.187446 -0.479526 1.825379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359981 0.000000 3 C 2.452345 1.453042 0.000000 4 C 2.836257 2.480658 1.443033 0.000000 5 C 2.426724 2.817422 2.487981 1.449605 0.000000 6 C 1.440550 2.434853 2.851550 2.450362 1.360411 7 H 1.090325 2.139805 3.451325 3.925926 3.393333 8 H 2.138058 1.088934 2.180925 3.455624 3.906303 9 H 3.427999 3.907704 3.462246 2.180003 1.090397 10 H 2.177505 3.398518 3.938321 3.448651 2.141752 11 O 4.754631 4.109532 2.934155 2.551667 3.563085 12 S 4.787072 3.855831 2.864976 3.206490 4.336584 13 O 6.000377 4.908966 3.923640 4.434226 5.681775 14 C 4.221047 3.754909 2.453419 1.393052 2.472394 15 H 4.926831 4.216821 2.783454 2.183531 3.453621 16 H 4.858270 4.620557 3.437902 2.164029 2.717591 17 C 3.709618 2.470920 1.391135 2.466070 3.765307 18 H 4.055375 2.704682 2.156039 3.451594 4.634020 19 H 4.600844 3.433650 2.169472 2.799994 4.227795 6 7 8 9 10 6 C 0.000000 7 H 2.176312 0.000000 8 H 3.433289 2.491017 0.000000 9 H 2.138215 4.304570 4.996533 0.000000 10 H 1.087474 2.466583 4.306730 2.494672 0.000000 11 O 4.528206 5.759643 4.763892 3.899215 5.433056 12 S 4.997219 5.680996 4.186726 4.944767 5.977830 13 O 6.343658 6.848330 5.008858 6.287087 7.353995 14 C 3.711583 5.310147 4.623652 2.683120 4.608399 15 H 4.618669 6.009412 4.920484 3.716646 5.570253 16 H 4.062571 5.922550 5.562303 2.480825 4.783367 17 C 4.234455 4.605144 2.679194 4.634429 5.320324 18 H 4.871065 4.771320 2.456832 5.579312 5.932274 19 H 4.932570 5.548991 3.688628 4.937772 6.013172 11 12 13 14 15 11 O 0.000000 12 S 1.481279 0.000000 13 O 2.623395 1.432398 0.000000 14 C 1.950761 3.024230 4.079531 0.000000 15 H 2.188327 2.994383 3.703190 1.086088 0.000000 16 H 2.365805 3.722886 4.781404 1.085370 1.819895 17 C 2.837370 2.271532 2.891788 2.849917 2.675218 18 H 3.694384 2.755628 3.025971 3.931199 3.707035 19 H 2.873662 2.522250 2.825948 2.697639 2.119562 16 17 18 19 16 H 0.000000 17 C 3.916791 0.000000 18 H 4.992812 1.083270 0.000000 19 H 3.732505 1.086165 1.788023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508484 0.6981050 0.5957350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2744940000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611190593173E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-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=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-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 0.000592430 0.001040193 0.000069131 2 6 -0.000865380 0.000710237 0.001042148 3 6 0.001427770 0.001085347 -0.002073689 4 6 0.000581538 -0.002609132 -0.002018066 5 6 -0.001681731 -0.000182221 0.000983847 6 6 0.000063285 -0.000965063 0.000377311 7 1 -0.000035803 0.000000400 0.000016068 8 1 -0.000025222 0.000049340 0.000039387 9 1 -0.000103065 -0.000033006 0.000045105 10 1 -0.000024870 0.000056105 0.000055755 11 8 0.010466492 0.004930728 0.009614929 12 16 0.007496364 -0.004562196 0.007899634 13 8 0.000234104 0.001239111 0.000862101 14 6 -0.011154403 -0.003107140 -0.009055018 15 1 0.000466499 0.000104793 0.000414863 16 1 -0.000733796 -0.000278078 -0.000869836 17 6 -0.006868029 0.002708035 -0.007323290 18 1 -0.000221999 0.000136688 -0.000414371 19 1 0.000385816 -0.000324139 0.000333992 ------------------------------------------------------------------- Cartesian Forces: Max 0.011154403 RMS 0.003559222 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 = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016186369 at pt 11 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80760 # 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 2.768940 -1.132496 -0.431425 2 6 0 1.608671 -1.549747 0.148859 3 6 0 0.637552 -0.598723 0.651636 4 6 0 0.932521 0.801240 0.518972 5 6 0 2.167168 1.196798 -0.120204 6 6 0 3.057691 0.268322 -0.571545 7 1 0 3.503355 -1.847657 -0.802996 8 1 0 1.382850 -2.609218 0.258645 9 1 0 2.366213 2.263553 -0.225777 10 1 0 3.993296 0.558982 -1.043457 11 8 0 -1.360059 1.207188 -0.486371 12 16 0 -1.915207 -0.177232 -0.563958 13 8 0 -3.205339 -0.642153 -0.144962 14 6 0 -0.065669 1.744785 0.807024 15 1 0 -0.803080 1.593064 1.590855 16 1 0 0.045313 2.780523 0.499547 17 6 0 -0.627923 -1.025543 1.070901 18 1 0 -0.864480 -2.082537 1.102268 19 1 0 -1.180641 -0.484919 1.834189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362737 0.000000 3 C 2.449643 1.449243 0.000000 4 C 2.831082 2.474127 1.436838 0.000000 5 C 2.425819 2.815639 2.481805 1.445463 0.000000 6 C 1.437116 2.433930 2.846930 2.447361 1.363381 7 H 1.090360 2.141169 3.447988 3.920898 3.394157 8 H 2.139662 1.088819 2.179909 3.449898 3.904413 9 H 3.426022 3.905826 3.456985 2.179101 1.090289 10 H 2.175943 3.399234 3.933782 3.445028 2.143350 11 O 4.746132 4.100922 2.923495 2.536026 3.546197 12 S 4.782398 3.848328 2.858654 3.199953 4.330204 13 O 6.001209 4.907622 3.924827 4.432390 5.678573 14 C 4.224631 3.753736 2.451671 1.403436 2.479033 15 H 4.927232 4.215822 2.785943 2.188202 3.450669 16 H 4.857630 4.617176 3.434120 2.169119 2.719291 17 C 3.715791 2.475339 1.399780 2.465106 3.764314 18 H 4.056666 2.703578 2.158906 3.447553 4.630266 19 H 4.599082 3.428477 2.171913 2.801688 4.225594 6 7 8 9 10 6 C 0.000000 7 H 2.174754 0.000000 8 H 3.431406 2.490703 0.000000 9 H 2.139776 4.304453 4.994554 0.000000 10 H 1.087447 2.467747 4.306669 2.494305 0.000000 11 O 4.517216 5.751967 4.758524 3.881871 5.421155 12 S 4.992824 5.675234 4.179524 4.939874 5.973470 13 O 6.343223 6.847834 5.008365 6.284254 7.353256 14 C 3.719647 5.313731 4.621284 2.692555 4.615799 15 H 4.619141 6.009531 4.920594 3.714044 5.569034 16 H 4.066056 5.922392 5.558449 2.485946 4.785674 17 C 4.237389 4.610295 2.685329 4.632966 5.323241 18 H 4.869458 4.771078 2.457557 5.575803 5.931252 19 H 4.931367 5.545414 3.683269 4.937381 6.011672 11 12 13 14 15 11 O 0.000000 12 S 1.493595 0.000000 13 O 2.634707 1.433928 0.000000 14 C 1.907177 2.999088 4.057250 0.000000 15 H 2.184947 3.002332 3.712157 1.086823 0.000000 16 H 2.328624 3.704457 4.764121 1.086100 1.822301 17 C 2.818902 2.247110 2.875481 2.839098 2.675469 18 H 3.686687 2.740534 3.018263 3.920926 3.708441 19 H 2.877571 2.526929 2.835695 2.696258 2.125977 16 17 18 19 16 H 0.000000 17 C 3.907152 0.000000 18 H 4.984010 1.083596 0.000000 19 H 3.734615 1.086453 1.785511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623953 0.7001748 0.5967482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5389024822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853157419147E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000997479 0.001635008 0.000042771 2 6 -0.001325677 0.001103732 0.001655152 3 6 0.002311539 0.001482259 -0.003218997 4 6 0.001055889 -0.003867974 -0.003124543 5 6 -0.002481788 -0.000270070 0.001658856 6 6 0.000152317 -0.001616358 0.000547629 7 1 -0.000063462 -0.000006491 0.000008694 8 1 -0.000040418 0.000075565 0.000046737 9 1 -0.000150468 -0.000053093 0.000063979 10 1 -0.000044316 0.000086342 0.000062541 11 8 0.016360572 0.008556044 0.014812535 12 16 0.010996901 -0.007602535 0.011630161 13 8 0.000104603 0.001618126 0.001372546 14 6 -0.017379621 -0.004872178 -0.014089720 15 1 0.000709273 0.000194920 0.000708366 16 1 -0.001038816 -0.000401508 -0.001224940 17 6 -0.010472804 0.004228250 -0.010970791 18 1 -0.000307339 0.000204035 -0.000583515 19 1 0.000616136 -0.000494073 0.000602540 ------------------------------------------------------------------- Cartesian Forces: Max 0.017379621 RMS 0.005495396 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 = 0.000003977 at pt 69 Maximum DWI gradient std dev = 0.008362746 at pt 15 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.07685 # 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 2.770035 -1.130714 -0.431391 2 6 0 1.607273 -1.548565 0.150654 3 6 0 0.640105 -0.597146 0.648134 4 6 0 0.933714 0.797058 0.515575 5 6 0 2.164553 1.196507 -0.118357 6 6 0 3.057872 0.266529 -0.570959 7 1 0 3.502538 -1.847834 -0.802983 8 1 0 1.382353 -2.608254 0.259164 9 1 0 2.364368 2.262891 -0.225002 10 1 0 3.992645 0.560090 -1.042747 11 8 0 -1.346708 1.214471 -0.474347 12 16 0 -1.910826 -0.180416 -0.559330 13 8 0 -3.205351 -0.640934 -0.143829 14 6 0 -0.084446 1.739517 0.791597 15 1 0 -0.795488 1.595433 1.601946 16 1 0 0.032442 2.775541 0.484287 17 6 0 -0.639156 -1.021010 1.059119 18 1 0 -0.868255 -2.079944 1.095063 19 1 0 -1.173155 -0.490734 1.843280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365793 0.000000 3 C 2.446768 1.445026 0.000000 4 C 2.825796 2.467549 1.430938 0.000000 5 C 2.424986 2.813956 2.475609 1.440970 0.000000 6 C 1.433393 2.433008 2.842133 2.444190 1.366648 7 H 1.090368 2.142665 3.444341 3.915726 3.395134 8 H 2.141415 1.088717 2.178712 3.444296 3.902636 9 H 3.423991 3.904037 3.451849 2.178048 1.090171 10 H 2.174246 3.400092 3.929096 3.441159 2.145097 11 O 4.738071 4.092799 2.913648 2.520815 3.529307 12 S 4.778064 3.840954 2.852872 3.194102 4.324244 13 O 6.002318 4.906309 3.926405 4.431084 5.675624 14 C 4.228710 3.752893 2.450622 1.414591 2.486136 15 H 4.927403 4.214764 2.788923 2.192658 3.446800 16 H 4.857129 4.614032 3.430906 2.174319 2.720739 17 C 3.722397 2.479933 1.408928 2.464697 3.763591 18 H 4.058110 2.702316 2.161848 3.443841 4.626602 19 H 4.597004 3.422685 2.174306 2.803588 4.223162 6 7 8 9 10 6 C 0.000000 7 H 2.173038 0.000000 8 H 3.429409 2.490298 0.000000 9 H 2.141517 4.304365 4.992678 0.000000 10 H 1.087457 2.468965 4.306623 2.493897 0.000000 11 O 4.506468 5.744642 4.753845 3.864382 5.409250 12 S 4.988773 5.669582 4.172452 4.935465 5.969339 13 O 6.343019 6.847399 5.007972 6.281765 7.352663 14 C 3.728326 5.317728 4.619318 2.702607 4.623692 15 H 4.619079 6.009393 4.921082 3.710517 5.567096 16 H 4.069633 5.922349 5.555015 2.490738 4.787824 17 C 4.240628 4.615701 2.691797 4.631860 5.326471 18 H 4.867858 4.770775 2.458267 5.572490 5.930292 19 H 4.929866 5.541348 3.677490 4.937034 6.009897 11 12 13 14 15 11 O 0.000000 12 S 1.507037 0.000000 13 O 2.646946 1.435449 0.000000 14 C 1.863222 2.974359 4.035050 0.000000 15 H 2.181736 3.011434 3.722433 1.087662 0.000000 16 H 2.293028 3.688240 4.748699 1.086944 1.824085 17 C 2.801700 2.223312 2.859528 2.828388 2.676728 18 H 3.680372 2.726202 3.011249 3.910849 3.710879 19 H 2.882575 2.532388 2.846223 2.695430 2.133768 16 17 18 19 16 H 0.000000 17 C 3.898111 0.000000 18 H 4.975946 1.084030 0.000000 19 H 3.737496 1.086855 1.782802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732549 0.7021326 0.5976641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7859793818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120385864222E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001484767 0.002273199 0.000005399 2 6 -0.001831242 0.001483478 0.002337474 3 6 0.003214658 0.001655785 -0.004489985 4 6 0.001582708 -0.004981356 -0.004382330 5 6 -0.003295296 -0.000306182 0.002440371 6 6 0.000269970 -0.002362772 0.000735921 7 1 -0.000094974 -0.000016793 -0.000003534 8 1 -0.000051901 0.000097665 0.000047872 9 1 -0.000196194 -0.000071627 0.000079199 10 1 -0.000068919 0.000119358 0.000061259 11 8 0.022657150 0.012897695 0.020344562 12 16 0.014543049 -0.011186015 0.015426703 13 8 -0.000089343 0.001984634 0.001935293 14 6 -0.024069182 -0.006773408 -0.019476600 15 1 0.000992292 0.000325590 0.000981183 16 1 -0.001310010 -0.000513309 -0.001526472 17 6 -0.014206928 0.005788055 -0.014625251 18 1 -0.000399025 0.000269112 -0.000760128 19 1 0.000868421 -0.000683109 0.000869063 ------------------------------------------------------------------- Cartesian Forces: Max 0.024069182 RMS 0.007562812 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 = 0.000001701 at pt 25 Maximum DWI gradient std dev = 0.005511997 at pt 12 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.34611 # 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 2.771231 -1.128913 -0.431393 2 6 0 1.605837 -1.547423 0.152508 3 6 0 0.642662 -0.595916 0.644555 4 6 0 0.934999 0.793179 0.512074 5 6 0 2.161994 1.196294 -0.116386 6 6 0 3.058101 0.264626 -0.570377 7 1 0 3.501660 -1.848060 -0.803082 8 1 0 1.381917 -2.607386 0.259548 9 1 0 2.362617 2.262267 -0.224305 10 1 0 3.991937 0.561206 -1.042240 11 8 0 -1.333302 1.222362 -0.462330 12 16 0 -1.906582 -0.183809 -0.554832 13 8 0 -3.205456 -0.639806 -0.142671 14 6 0 -0.103385 1.734202 0.776136 15 1 0 -0.787183 1.598487 1.612289 16 1 0 0.020621 2.770923 0.470509 17 6 0 -0.650259 -1.016522 1.047718 18 1 0 -0.871945 -2.077459 1.088065 19 1 0 -1.165356 -0.496776 1.852109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369027 0.000000 3 C 2.443882 1.440549 0.000000 4 C 2.820695 2.461246 1.425692 0.000000 5 C 2.424249 2.812400 2.469700 1.436308 0.000000 6 C 1.429532 2.432109 2.837418 2.441031 1.370080 7 H 1.090345 2.144220 3.440551 3.910695 3.396225 8 H 2.143240 1.088632 2.177324 3.439091 3.901003 9 H 3.421981 3.902364 3.447083 2.176826 1.090044 10 H 2.172500 3.401060 3.924520 3.437234 2.146913 11 O 4.730396 4.085128 2.904438 2.505763 3.512471 12 S 4.773929 3.833648 2.847280 3.188632 4.318591 13 O 6.003614 4.905043 3.928061 4.430068 5.672872 14 C 4.233080 3.752254 2.450173 1.426006 2.493568 15 H 4.927236 4.213580 2.792198 2.196566 3.442052 16 H 4.856748 4.611090 3.428241 2.179286 2.722018 17 C 3.729208 2.484598 1.418130 2.464746 3.763038 18 H 4.059708 2.701039 2.164649 3.440549 4.623088 19 H 4.594638 3.416433 2.176452 2.805560 4.220511 6 7 8 9 10 6 C 0.000000 7 H 2.171253 0.000000 8 H 3.427364 2.489793 0.000000 9 H 2.143369 4.304323 4.990933 0.000000 10 H 1.087504 2.470249 4.306603 2.493454 0.000000 11 O 4.495926 5.737636 4.749789 3.846801 5.397370 12 S 4.984918 5.663960 4.165473 4.931389 5.965328 13 O 6.342955 6.847002 5.007709 6.279501 7.352151 14 C 3.737344 5.321925 4.617615 2.713098 4.631854 15 H 4.618379 6.008900 4.921816 3.706066 5.564393 16 H 4.073236 5.922388 5.551922 2.495284 4.789845 17 C 4.243996 4.621185 2.698481 4.630974 5.329834 18 H 4.866318 4.770480 2.459097 5.569375 5.929427 19 H 4.928059 5.536881 3.671448 4.936640 6.007849 11 12 13 14 15 11 O 0.000000 12 S 1.521355 0.000000 13 O 2.659852 1.436971 0.000000 14 C 1.818921 2.949874 4.012850 0.000000 15 H 2.178017 3.020934 3.733347 1.088646 0.000000 16 H 2.258614 3.673673 4.734621 1.087923 1.825052 17 C 2.785569 2.199983 2.843937 2.817678 2.678761 18 H 3.674969 2.712102 3.004469 3.900864 3.714105 19 H 2.887952 2.537858 2.856854 2.694951 2.142581 16 17 18 19 16 H 0.000000 17 C 3.889472 0.000000 18 H 4.968386 1.084602 0.000000 19 H 3.740751 1.087431 1.780004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835911 0.7040224 0.5985069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0236737830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166180592969E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001955631 0.002808969 -0.000001485 2 6 -0.002267083 0.001762158 0.002966235 3 6 0.003788555 0.001472267 -0.005704293 4 6 0.001886918 -0.005607821 -0.005639266 5 6 -0.003970252 -0.000282163 0.003188844 6 6 0.000382667 -0.003023898 0.000946738 7 1 -0.000124194 -0.000029169 -0.000015907 8 1 -0.000054319 0.000109986 0.000045420 9 1 -0.000233761 -0.000083854 0.000091359 10 1 -0.000095313 0.000151733 0.000055956 11 8 0.028378914 0.017225061 0.025485424 12 16 0.017868331 -0.014749000 0.018946489 13 8 -0.000262130 0.002379102 0.002475787 14 6 -0.030143908 -0.008646201 -0.024500667 15 1 0.001257637 0.000468952 0.001144371 16 1 -0.001519303 -0.000601521 -0.001742962 17 6 -0.017428692 0.007170147 -0.017844088 18 1 -0.000504037 0.000328202 -0.000948808 19 1 0.001084337 -0.000852951 0.001050853 ------------------------------------------------------------------- Cartesian Forces: Max 0.030143908 RMS 0.009468822 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 = 0.000004956 at pt 27 Maximum DWI gradient std dev = 0.004457967 at pt 25 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61538 # 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 2.772485 -1.127149 -0.431384 2 6 0 1.604414 -1.546349 0.154386 3 6 0 0.644994 -0.595103 0.640906 4 6 0 0.936153 0.789752 0.508449 5 6 0 2.159520 1.196149 -0.114338 6 6 0 3.058351 0.262705 -0.569763 7 1 0 3.500747 -1.848328 -0.803236 8 1 0 1.381576 -2.606628 0.259849 9 1 0 2.360938 2.261695 -0.223646 10 1 0 3.991179 0.562349 -1.041859 11 8 0 -1.319890 1.230715 -0.450256 12 16 0 -1.902358 -0.187372 -0.550363 13 8 0 -3.205598 -0.638678 -0.141486 14 6 0 -0.122354 1.728733 0.760569 15 1 0 -0.778487 1.602038 1.621452 16 1 0 0.009582 2.766549 0.457881 17 6 0 -0.661150 -1.012066 1.036541 18 1 0 -0.875802 -2.075018 1.080882 19 1 0 -1.157564 -0.502883 1.860241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372314 0.000000 3 C 2.441127 1.435986 0.000000 4 C 2.816010 2.455463 1.421317 0.000000 5 C 2.423625 2.810988 2.464299 1.431660 0.000000 6 C 1.425680 2.431255 2.832993 2.438042 1.373546 7 H 1.090293 2.145766 3.436778 3.906037 3.397398 8 H 2.145061 1.088563 2.175773 3.434472 3.899529 9 H 3.420057 3.900825 3.442849 2.175452 1.089911 10 H 2.170783 3.402096 3.920249 3.433417 2.148714 11 O 4.723072 4.077895 2.895689 2.490640 3.495758 12 S 4.769853 3.826348 2.841543 3.183237 4.313131 13 O 6.005008 4.903837 3.929515 4.429099 5.670257 14 C 4.237559 3.751712 2.450175 1.437249 2.501211 15 H 4.926662 4.212224 2.795567 2.199675 3.436509 16 H 4.856471 4.608328 3.426069 2.183762 2.723201 17 C 3.736027 2.489264 1.427024 2.465118 3.762568 18 H 4.061454 2.699881 2.167152 3.437698 4.619769 19 H 4.592009 3.409881 2.178187 2.807472 4.217667 6 7 8 9 10 6 C 0.000000 7 H 2.169490 0.000000 8 H 3.425332 2.489187 0.000000 9 H 2.145261 4.304345 4.989337 0.000000 10 H 1.087579 2.471605 4.306609 2.492977 0.000000 11 O 4.485568 5.730937 4.746300 3.829198 5.385551 12 S 4.981122 5.658291 4.158541 4.927511 5.961328 13 O 6.342946 6.846621 5.007600 6.277359 7.351648 14 C 3.746453 5.326135 4.616045 2.723870 4.640081 15 H 4.616986 6.007993 4.922672 3.700746 5.560925 16 H 4.076798 5.922477 5.549109 2.499646 4.791746 17 C 4.247346 4.626608 2.705292 4.630183 5.333169 18 H 4.864889 4.770270 2.460176 5.566449 5.928679 19 H 4.925951 5.532106 3.665274 4.936125 6.005536 11 12 13 14 15 11 O 0.000000 12 S 1.536315 0.000000 13 O 2.673175 1.438503 0.000000 14 C 1.774320 2.925477 3.990580 0.000000 15 H 2.173239 3.030157 3.744279 1.089807 0.000000 16 H 2.225082 3.660289 4.721460 1.089077 1.825112 17 C 2.770301 2.176920 2.828671 2.806856 2.681311 18 H 3.670077 2.697773 2.997532 3.890861 3.717852 19 H 2.893114 2.542691 2.867018 2.694633 2.152071 16 17 18 19 16 H 0.000000 17 C 3.881064 0.000000 18 H 4.961129 1.085314 0.000000 19 H 3.744065 1.088199 1.777189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935813 0.7058858 0.5993008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2594566627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221029354149E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-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=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002318900 0.003133292 0.000057017 2 6 -0.002539626 0.001881494 0.003437143 3 6 0.003810626 0.000960586 -0.006722314 4 6 0.001769591 -0.005619217 -0.006756024 5 6 -0.004400795 -0.000210722 0.003782526 6 6 0.000460456 -0.003450677 0.001181738 7 1 -0.000145754 -0.000041517 -0.000023631 8 1 -0.000045147 0.000109988 0.000043586 9 1 -0.000258917 -0.000087497 0.000102878 10 1 -0.000119555 0.000180215 0.000051908 11 8 0.032684396 0.020850985 0.029584203 12 16 0.020787978 -0.017797681 0.021955489 13 8 -0.000334697 0.002834874 0.002932728 14 6 -0.034695210 -0.010304489 -0.028529008 15 1 0.001451876 0.000594318 0.001152169 16 1 -0.001647157 -0.000658856 -0.001860002 17 6 -0.019693924 0.008220995 -0.020347850 18 1 -0.000622015 0.000378010 -0.001144108 19 1 0.001218974 -0.000974102 0.001101552 ------------------------------------------------------------------- Cartesian Forces: Max 0.034695210 RMS 0.010970887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006894 at pt 28 Maximum DWI gradient std dev = 0.003718589 at pt 25 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.88466 # 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 2.773762 -1.125463 -0.431327 2 6 0 1.603043 -1.545367 0.156265 3 6 0 0.646940 -0.594712 0.637170 4 6 0 0.937006 0.786833 0.504672 5 6 0 2.157146 1.196067 -0.112246 6 6 0 3.058604 0.260836 -0.569084 7 1 0 3.499823 -1.848633 -0.803396 8 1 0 1.381361 -2.605989 0.260120 9 1 0 2.359315 2.261185 -0.222977 10 1 0 3.990374 0.563535 -1.041532 11 8 0 -1.306544 1.239412 -0.438103 12 16 0 -1.898049 -0.191089 -0.545829 13 8 0 -3.205724 -0.637474 -0.140267 14 6 0 -0.141227 1.723056 0.744869 15 1 0 -0.769680 1.605922 1.629153 16 1 0 -0.000829 2.762354 0.446166 17 6 0 -0.671806 -1.007625 1.025432 18 1 0 -0.880019 -2.072565 1.073233 19 1 0 -1.150021 -0.508948 1.867378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375560 0.000000 3 C 2.438596 1.431484 0.000000 4 C 2.811875 2.450337 1.417872 0.000000 5 C 2.423124 2.809731 2.459520 1.427166 0.000000 6 C 1.421948 2.430465 2.828981 2.435324 1.376948 7 H 1.090218 2.147253 3.433146 3.901891 3.398627 8 H 2.146820 1.088507 2.174115 3.430525 3.898221 9 H 3.418268 3.899437 3.439219 2.173971 1.089775 10 H 2.169149 3.403165 3.916392 3.429820 2.150440 11 O 4.716097 4.071113 2.887269 2.475311 3.479254 12 S 4.765709 3.818985 2.835378 3.177643 4.307761 13 O 6.006421 4.902697 3.930554 4.427957 5.667718 14 C 4.242011 3.751203 2.450481 1.448031 2.508960 15 H 4.925650 4.210682 2.798863 2.201850 3.430272 16 H 4.856281 4.605747 3.424322 2.187610 2.724323 17 C 3.742722 2.493903 1.435386 2.465674 3.762119 18 H 4.063350 2.698956 2.169286 3.435258 4.616675 19 H 4.589140 3.403150 2.179411 2.809216 4.214657 6 7 8 9 10 6 C 0.000000 7 H 2.167818 0.000000 8 H 3.423362 2.488481 0.000000 9 H 2.147136 4.304445 4.987902 0.000000 10 H 1.087671 2.473035 4.306638 2.492469 0.000000 11 O 4.475408 5.724563 4.743359 3.811668 5.373850 12 S 4.977267 5.652505 4.151605 4.923721 5.957239 13 O 6.342921 6.846240 5.007665 6.275246 7.351090 14 C 3.755460 5.330229 4.614531 2.734779 4.648209 15 H 4.614896 6.006655 4.923559 3.694640 5.556730 16 H 4.080252 5.922598 5.546546 2.503837 4.793511 17 C 4.250580 4.631889 2.712188 4.629399 5.336366 18 H 4.863611 4.770209 2.461611 5.563707 5.928067 19 H 4.923559 5.527100 3.659065 4.935449 6.002968 11 12 13 14 15 11 O 0.000000 12 S 1.551714 0.000000 13 O 2.686688 1.440053 0.000000 14 C 1.729536 2.901082 3.968212 0.000000 15 H 2.167049 3.038587 3.754728 1.091161 0.000000 16 H 2.192299 3.647784 4.708937 1.090447 1.824260 17 C 2.755722 2.153895 2.813646 2.795863 2.684155 18 H 3.665413 2.682853 2.990146 3.880771 3.721894 19 H 2.897672 2.546398 2.876294 2.694352 2.161963 16 17 18 19 16 H 0.000000 17 C 3.872790 0.000000 18 H 4.954052 1.086156 0.000000 19 H 3.747252 1.089147 1.774392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033794 0.7077567 0.6000659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4991845276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282236560017E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002527841 0.003214032 0.000195119 2 6 -0.002618437 0.001829515 0.003702093 3 6 0.003272172 0.000271879 -0.007495877 4 6 0.001204148 -0.005125001 -0.007655997 5 6 -0.004565319 -0.000113288 0.004160503 6 6 0.000488697 -0.003584001 0.001437696 7 1 -0.000156410 -0.000051661 -0.000023427 8 1 -0.000025069 0.000098374 0.000046178 9 1 -0.000270392 -0.000083056 0.000116516 10 1 -0.000138529 0.000202512 0.000053455 11 8 0.035062552 0.023342750 0.032198127 12 16 0.023204083 -0.020072071 0.024343528 13 8 -0.000262762 0.003363646 0.003277274 14 6 -0.037217360 -0.011544345 -0.031132000 15 1 0.001545697 0.000680438 0.001014780 16 1 -0.001683336 -0.000680030 -0.001878026 17 6 -0.020878223 0.008871089 -0.022050255 18 1 -0.000744908 0.000414863 -0.001331913 19 1 0.001255556 -0.001035643 0.001022226 ------------------------------------------------------------------- Cartesian Forces: Max 0.037217360 RMS 0.011935373 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 = 0.000007638 at pt 19 Maximum DWI gradient std dev = 0.003119015 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.15394 # 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 2.775038 -1.123880 -0.431184 2 6 0 1.601746 -1.544499 0.158129 3 6 0 0.648397 -0.594706 0.633297 4 6 0 0.937437 0.784407 0.500697 5 6 0 2.154870 1.196039 -0.110128 6 6 0 3.058844 0.259066 -0.568308 7 1 0 3.498914 -1.848967 -0.803517 8 1 0 1.381297 -2.605481 0.260413 9 1 0 2.357739 2.260742 -0.222249 10 1 0 3.989524 0.564773 -1.041193 11 8 0 -1.293369 1.248362 -0.425895 12 16 0 -1.893556 -0.194967 -0.541137 13 8 0 -3.205788 -0.636120 -0.139001 14 6 0 -0.159874 1.717181 0.729061 15 1 0 -0.760987 1.610008 1.635251 16 1 0 -0.010661 2.758331 0.435218 17 6 0 -0.682259 -1.003181 1.014229 18 1 0 -0.884739 -2.070067 1.064907 19 1 0 -1.142898 -0.514922 1.873333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378704 0.000000 3 C 2.436339 1.427152 0.000000 4 C 2.808334 2.445907 1.415302 0.000000 5 C 2.422748 2.808639 2.455384 1.422917 0.000000 6 C 1.418410 2.429751 2.825427 2.432925 1.380223 7 H 1.090128 2.148653 3.429731 3.898307 3.399897 8 H 2.148479 1.088459 2.172418 3.427257 3.897085 9 H 3.416644 3.898213 3.436189 2.172435 1.089642 10 H 2.167633 3.404245 3.912983 3.426499 2.152053 11 O 4.709511 4.064830 2.879105 2.459740 3.463063 12 S 4.761380 3.811475 2.828535 3.171610 4.302374 13 O 6.007792 4.901614 3.931018 4.426446 5.665183 14 C 4.246352 3.750709 2.450978 1.458187 2.516718 15 H 4.924203 4.208956 2.801971 2.203060 3.423440 16 H 4.856164 4.603366 3.422930 2.190788 2.725378 17 C 3.749225 2.498521 1.443123 2.466293 3.761655 18 H 4.065406 2.698347 2.171055 3.433173 4.613825 19 H 4.586050 3.396325 2.180090 2.810726 4.211506 6 7 8 9 10 6 C 0.000000 7 H 2.166284 0.000000 8 H 3.421487 2.487682 0.000000 9 H 2.148956 4.304632 4.986635 0.000000 10 H 1.087769 2.474536 4.306685 2.491928 0.000000 11 O 4.465506 5.718568 4.740988 3.794335 5.362354 12 S 4.973243 5.646529 4.144602 4.919929 5.952973 13 O 6.342813 6.845846 5.007920 6.273083 7.350415 14 C 3.764228 5.334129 4.613052 2.745692 4.656109 15 H 4.612139 6.004902 4.924420 3.687846 5.551867 16 H 4.083534 5.922733 5.544239 2.507823 4.795098 17 C 4.253650 4.636998 2.719166 4.628569 5.339362 18 H 4.862520 4.770357 2.463493 5.561145 5.927603 19 H 4.920905 5.521921 3.652877 4.934595 6.000163 11 12 13 14 15 11 O 0.000000 12 S 1.567387 0.000000 13 O 2.700171 1.441625 0.000000 14 C 1.684792 2.876693 3.945776 0.000000 15 H 2.159292 3.045868 3.764322 1.092705 0.000000 16 H 2.160292 3.636004 4.696899 1.092064 1.822557 17 C 2.741689 2.130636 2.798727 2.784704 2.687122 18 H 3.660798 2.667037 2.982091 3.870590 3.726065 19 H 2.901424 2.548632 2.884388 2.694063 2.172065 16 17 18 19 16 H 0.000000 17 C 3.864618 0.000000 18 H 4.947115 1.087112 0.000000 19 H 3.750243 1.090251 1.771630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131105 0.7096634 0.6008185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7470523478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346655656308E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002577463 0.003078470 0.000409600 2 6 -0.002526443 0.001629412 0.003761811 3 6 0.002306359 -0.000424180 -0.008046116 4 6 0.000299563 -0.004344471 -0.008318801 5 6 -0.004502596 -0.000010446 0.004315968 6 6 0.000466443 -0.003441337 0.001707813 7 1 -0.000155028 -0.000057797 -0.000013537 8 1 0.000003050 0.000077856 0.000055720 9 1 -0.000269072 -0.000072612 0.000134445 10 1 -0.000150306 0.000217352 0.000063283 11 8 0.035282305 0.024513951 0.033067064 12 16 0.025068322 -0.021522947 0.026066820 13 8 -0.000038802 0.003957751 0.003510361 14 6 -0.037534548 -0.012162603 -0.032052955 15 1 0.001535439 0.000718756 0.000778809 16 1 -0.001625436 -0.000660709 -0.001805471 17 6 -0.021077169 0.009110146 -0.022982387 18 1 -0.000860200 0.000435381 -0.001495541 19 1 0.001200658 -0.001041973 0.000843114 ------------------------------------------------------------------- Cartesian Forces: Max 0.037534548 RMS 0.012316097 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 = 0.000007777 at pt 29 Maximum DWI gradient std dev = 0.002779582 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42322 # 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 2.776302 -1.122409 -0.430918 2 6 0 1.600529 -1.543758 0.159976 3 6 0 0.649293 -0.595033 0.629200 4 6 0 0.937360 0.782413 0.496453 5 6 0 2.152674 1.196059 -0.107986 6 6 0 3.059061 0.257427 -0.567395 7 1 0 3.498045 -1.849319 -0.803546 8 1 0 1.381412 -2.605112 0.260788 9 1 0 2.356200 2.260369 -0.221396 10 1 0 3.988633 0.566077 -1.040770 11 8 0 -1.280518 1.257499 -0.413701 12 16 0 -1.888767 -0.199043 -0.536186 13 8 0 -3.205743 -0.634535 -0.137667 14 6 0 -0.178141 1.711175 0.713235 15 1 0 -0.752562 1.614201 1.639728 16 1 0 -0.019887 2.754520 0.424948 17 6 0 -0.692596 -0.998713 1.002738 18 1 0 -0.890089 -2.067502 1.055713 19 1 0 -1.136311 -0.520812 1.878000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381714 0.000000 3 C 2.434367 1.423060 0.000000 4 C 2.805365 2.442146 1.413492 0.000000 5 C 2.422497 2.807715 2.451858 1.418957 0.000000 6 C 1.415106 2.429125 2.822323 2.430843 1.383338 7 H 1.090029 2.149956 3.426570 3.895269 3.401199 8 H 2.150020 1.088416 2.170747 3.424623 3.896119 9 H 3.415198 3.897161 3.433710 2.170892 1.089514 10 H 2.166252 3.405324 3.910008 3.423466 2.153534 11 O 4.703408 4.059135 2.871182 2.443986 3.447324 12 S 4.756739 3.803694 2.820759 3.164900 4.296849 13 O 6.009066 4.900564 3.930769 4.424381 5.662560 14 C 4.250532 3.750247 2.451593 1.467630 2.524371 15 H 4.922346 4.207066 2.804832 2.203358 3.416101 16 H 4.856106 4.601212 3.421846 2.193318 2.726324 17 C 3.755520 2.503147 1.450226 2.466878 3.761156 18 H 4.067640 2.698116 2.172504 3.431377 4.611229 19 H 4.582746 3.389442 2.180228 2.811970 4.208231 6 7 8 9 10 6 C 0.000000 7 H 2.164914 0.000000 8 H 3.419726 2.486798 0.000000 9 H 2.150699 4.304909 4.985541 0.000000 10 H 1.087866 2.476103 4.306750 2.491352 0.000000 11 O 4.455974 5.713052 4.739259 3.777360 5.351189 12 S 4.968938 5.640270 4.137440 4.916050 5.948432 13 O 6.342557 6.845427 5.008386 6.270780 7.349564 14 C 3.772648 5.337798 4.611643 2.756453 4.663667 15 H 4.608763 6.002768 4.925234 3.680451 5.546401 16 H 4.086581 5.922869 5.542224 2.511521 4.796441 17 C 4.256541 4.641947 2.726265 4.627665 5.342134 18 H 4.861641 4.770762 2.465897 5.558765 5.927301 19 H 4.918004 5.516600 3.646726 4.933565 5.997132 11 12 13 14 15 11 O 0.000000 12 S 1.583189 0.000000 13 O 2.713389 1.443224 0.000000 14 C 1.640439 2.852407 3.923360 0.000000 15 H 2.150010 3.051789 3.772802 1.094420 0.000000 16 H 2.129224 3.624918 4.685286 1.093948 1.820118 17 C 2.728084 2.106795 2.783712 2.773440 2.690106 18 H 3.656124 2.650026 2.973180 3.860383 3.730271 19 H 2.904321 2.549122 2.891089 2.693796 2.182273 16 17 18 19 16 H 0.000000 17 C 3.856570 0.000000 18 H 4.940345 1.088172 0.000000 19 H 3.753074 1.091492 1.768907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228771 0.7116323 0.6015717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0059270037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411051149159E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002484650 0.002779395 0.000689357 2 6 -0.002310596 0.001320280 0.003640446 3 6 0.001086715 -0.001003515 -0.008421495 4 6 -0.000778441 -0.003489138 -0.008749708 5 6 -0.004270524 0.000081004 0.004268613 6 6 0.000399878 -0.003077818 0.001983673 7 1 -0.000141668 -0.000058687 0.000007058 8 1 0.000035408 0.000051744 0.000073523 9 1 -0.000256680 -0.000058537 0.000158100 10 1 -0.000153828 0.000224118 0.000082817 11 8 0.033271048 0.024329553 0.032042911 12 16 0.026342760 -0.022216208 0.027088029 13 8 0.000320139 0.004599157 0.003650874 14 6 -0.035644286 -0.011978350 -0.031138811 15 1 0.001434797 0.000710294 0.000502979 16 1 -0.001476875 -0.000598459 -0.001653321 17 6 -0.020460891 0.008954078 -0.023208030 18 1 -0.000954427 0.000436307 -0.001619841 19 1 0.001072820 -0.001005217 0.000602829 ------------------------------------------------------------------- Cartesian Forces: Max 0.035644286 RMS 0.012113699 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= -0.0010922181 Current lowest Hessian eigenvalue = 0.0002126842 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007737 at pt 29 Maximum DWI gradient std dev = 0.002569781 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69248 # 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 2.777550 -1.121052 -0.430477 2 6 0 1.599386 -1.543159 0.161812 3 6 0 0.649558 -0.595643 0.624733 4 6 0 0.936698 0.780762 0.491827 5 6 0 2.150523 1.196121 -0.105808 6 6 0 3.059244 0.255940 -0.566292 7 1 0 3.497250 -1.849674 -0.803411 8 1 0 1.381736 -2.604895 0.261321 9 1 0 2.354686 2.260068 -0.220331 10 1 0 3.987705 0.567466 -1.040172 11 8 0 -1.268219 1.266779 -0.401653 12 16 0 -1.883543 -0.203399 -0.530854 13 8 0 -3.205533 -0.632610 -0.136223 14 6 0 -0.195812 1.705184 0.697557 15 1 0 -0.744498 1.618443 1.642665 16 1 0 -0.028408 2.751008 0.415326 17 6 0 -0.702962 -0.994192 0.990711 18 1 0 -0.896202 -2.064862 1.045419 19 1 0 -1.130341 -0.526687 1.881297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384576 0.000000 3 C 2.432668 1.419245 0.000000 4 C 2.802905 2.438991 1.412305 0.000000 5 C 2.422368 2.806961 2.448879 1.415296 0.000000 6 C 1.412057 2.428596 2.819631 2.429043 1.386275 7 H 1.089925 2.151161 3.423673 3.892718 3.402527 8 H 2.151435 1.088373 2.169159 3.422553 3.895324 9 H 3.413935 3.896287 3.431717 2.169379 1.089395 10 H 2.165016 3.406401 3.907423 3.420695 2.154873 11 O 4.697959 4.054184 2.863556 2.428205 3.432246 12 S 4.751626 3.795463 2.811732 3.157247 4.291039 13 O 6.010195 4.899507 3.929649 4.421554 5.659728 14 C 4.254522 3.749866 2.452297 1.476300 2.531765 15 H 4.920120 4.205051 2.807446 2.202853 3.408323 16 H 4.856093 4.599333 3.421047 2.195257 2.727085 17 C 3.761626 2.507837 1.456739 2.467353 3.760612 18 H 4.070074 2.698314 2.173696 3.429806 4.608891 19 H 4.579212 3.382493 2.179850 2.812953 4.204846 6 7 8 9 10 6 C 0.000000 7 H 2.163720 0.000000 8 H 3.418093 2.485842 0.000000 9 H 2.152352 4.305277 4.984626 0.000000 10 H 1.087957 2.477734 4.306836 2.490742 0.000000 11 O 4.447003 5.708185 4.738318 3.760976 5.340550 12 S 4.964211 5.633599 4.129984 4.911993 5.943500 13 O 6.342074 6.844974 5.009090 6.268229 7.348467 14 C 3.780610 5.341220 4.610396 2.766850 4.670752 15 H 4.604819 6.000296 4.926010 3.672517 5.540390 16 H 4.089319 5.922994 5.540571 2.514799 4.797446 17 C 4.259258 4.646773 2.733558 4.626666 5.344681 18 H 4.860997 4.771467 2.468896 5.556565 5.927174 19 H 4.914857 5.511129 3.640577 4.932369 5.993876 11 12 13 14 15 11 O 0.000000 12 S 1.598981 0.000000 13 O 2.726044 1.444857 0.000000 14 C 1.597034 2.828448 3.901139 0.000000 15 H 2.139436 3.056258 3.779996 1.096270 0.000000 16 H 2.099410 3.614596 4.674099 1.096096 1.817100 17 C 2.714808 2.081894 2.768317 2.762204 2.693071 18 H 3.651335 2.631449 2.963213 3.850299 3.734495 19 H 2.906440 2.547606 2.896208 2.693665 2.192579 16 17 18 19 16 H 0.000000 17 C 3.848716 0.000000 18 H 4.933831 1.089344 0.000000 19 H 3.755878 1.092866 1.766209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327660 0.7136933 0.6023376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2775847444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472277627546E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002272885 0.002371559 0.001022003 2 6 -0.002021656 0.000943365 0.003365599 3 6 -0.000230148 -0.001401762 -0.008668625 4 6 -0.001861580 -0.002708879 -0.008953548 5 6 -0.003918988 0.000147797 0.004042599 6 6 0.000298312 -0.002557437 0.002255392 7 1 -0.000116796 -0.000053573 0.000039479 8 1 0.000068031 0.000023209 0.000099922 9 1 -0.000234864 -0.000042864 0.000188286 10 1 -0.000148237 0.000222360 0.000112843 11 8 0.029050675 0.022836134 0.029062237 12 16 0.026972083 -0.022250191 0.027336514 13 8 0.000783276 0.005265455 0.003725988 14 6 -0.031632963 -0.010857787 -0.028315157 15 1 0.001266163 0.000661613 0.000242712 16 1 -0.001245772 -0.000493338 -0.001433045 17 6 -0.019180053 0.008419448 -0.022768755 18 1 -0.001014293 0.000414411 -0.001691842 19 1 0.000893926 -0.000939518 0.000337398 ------------------------------------------------------------------- Cartesian Forces: Max 0.031632963 RMS 0.011356507 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 = 0.000007640 at pt 29 Maximum DWI gradient std dev = 0.002596259 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96172 # 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 2.778782 -1.119805 -0.429781 2 6 0 1.598297 -1.542725 0.163649 3 6 0 0.649084 -0.596500 0.619664 4 6 0 0.935362 0.779353 0.486645 5 6 0 2.148371 1.196219 -0.103572 6 6 0 3.059380 0.254625 -0.564913 7 1 0 3.496576 -1.850009 -0.802988 8 1 0 1.382307 -2.604851 0.262124 9 1 0 2.353183 2.259842 -0.218916 10 1 0 3.986751 0.568964 -1.039264 11 8 0 -1.256855 1.276165 -0.389985 12 16 0 -1.877684 -0.208176 -0.524975 13 8 0 -3.205083 -0.630183 -0.134595 14 6 0 -0.212538 1.699461 0.682332 15 1 0 -0.736824 1.622718 1.644237 16 1 0 -0.036025 2.747949 0.406381 17 6 0 -0.713552 -0.989591 0.977807 18 1 0 -0.903243 -2.062162 1.033706 19 1 0 -1.125060 -0.532696 1.883119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387287 0.000000 3 C 2.431214 1.415732 0.000000 4 C 2.800863 2.436361 1.411602 0.000000 5 C 2.422354 2.806386 2.446380 1.411922 0.000000 6 C 1.409274 2.428175 2.817297 2.427460 1.389018 7 H 1.089821 2.152272 3.421029 3.890567 3.403872 8 H 2.152728 1.088329 2.167701 3.420966 3.894705 9 H 3.412859 3.895603 3.430140 2.167921 1.089286 10 H 2.163931 3.407483 3.905172 3.418133 2.156063 11 O 4.693466 4.050252 2.856373 2.412699 3.418184 12 S 4.745820 3.786511 2.800991 3.148304 4.284743 13 O 6.011115 4.898381 3.927422 4.417694 5.656516 14 C 4.258292 3.749656 2.453111 1.484105 2.538659 15 H 4.917567 4.202970 2.809878 2.201701 3.400160 16 H 4.856112 4.597805 3.420556 2.196681 2.727545 17 C 3.767580 2.512659 1.462724 2.467654 3.760020 18 H 4.072731 2.698984 2.174699 3.428403 4.606821 19 H 4.575390 3.375413 2.178985 2.813708 4.201362 6 7 8 9 10 6 C 0.000000 7 H 2.162708 0.000000 8 H 3.416602 2.484831 0.000000 9 H 2.153908 4.305735 4.983898 0.000000 10 H 1.088042 2.479421 4.306953 2.490096 0.000000 11 O 4.438921 5.704265 4.738429 3.745565 5.330768 12 S 4.958869 5.626329 4.122029 4.907649 5.938016 13 O 6.341258 6.844484 5.010075 6.265275 7.347030 14 C 3.787956 5.344383 4.609470 2.776544 4.677172 15 H 4.600346 5.997534 4.926793 3.664069 5.533871 16 H 4.091650 5.923095 5.539400 2.517450 4.797977 17 C 4.261816 4.651530 2.741149 4.625561 5.347010 18 H 4.860603 4.772511 2.472568 5.554556 5.927231 19 H 4.911443 5.505453 3.634329 4.931024 5.990375 11 12 13 14 15 11 O 0.000000 12 S 1.614596 0.000000 13 O 2.737696 1.446539 0.000000 14 C 1.555519 2.805242 3.879425 0.000000 15 H 2.128048 3.059283 3.785777 1.098192 0.000000 16 H 2.071418 3.605247 4.663407 1.098469 1.813712 17 C 2.701793 2.055278 2.752152 2.751239 2.696076 18 H 3.646419 2.610802 2.951942 3.840618 3.738821 19 H 2.907981 2.543752 2.899512 2.693903 2.203089 16 17 18 19 16 H 0.000000 17 C 3.841194 0.000000 18 H 4.927756 1.090650 0.000000 19 H 3.758908 1.094386 1.763511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428447 0.7158841 0.6031278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5624349380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527442739591E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.18D-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 0.001965336 0.001902948 0.001396032 2 6 -0.001706424 0.000536850 0.002957597 3 6 -0.001514477 -0.001600937 -0.008817127 4 6 -0.002801309 -0.002084658 -0.008919064 5 6 -0.003479863 0.000179950 0.003655806 6 6 0.000174184 -0.001942690 0.002509873 7 1 -0.000080728 -0.000042224 0.000085572 8 1 0.000096910 -0.000004908 0.000134245 9 1 -0.000204655 -0.000027196 0.000225007 10 1 -0.000132285 0.000211344 0.000153927 11 8 0.022781612 0.020154788 0.024206824 12 16 0.026860400 -0.021700839 0.026679397 13 8 0.001310735 0.005930395 0.003766174 14 6 -0.025712521 -0.008757504 -0.023647480 15 1 0.001055068 0.000582293 0.000042586 16 1 -0.000946549 -0.000350690 -0.001157352 17 6 -0.017325573 0.007505896 -0.021650816 18 1 -0.001025890 0.000365743 -0.001698914 19 1 0.000686029 -0.000858562 0.000077713 ------------------------------------------------------------------- Cartesian Forces: Max 0.026860400 RMS 0.010112883 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002959649 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23088 # 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 2.779998 -1.118665 -0.428694 2 6 0 1.597226 -1.542492 0.165492 3 6 0 0.647684 -0.597586 0.613620 4 6 0 0.933222 0.778067 0.480652 5 6 0 2.146163 1.196343 -0.101256 6 6 0 3.059452 0.253511 -0.563124 7 1 0 3.496121 -1.850285 -0.802046 8 1 0 1.383185 -2.605018 0.263376 9 1 0 2.351689 2.259696 -0.216925 10 1 0 3.985807 0.570600 -1.037809 11 8 0 -1.247104 1.285603 -0.379119 12 16 0 -1.870913 -0.213596 -0.518349 13 8 0 -3.204277 -0.626987 -0.132656 14 6 0 -0.227693 1.694446 0.668107 15 1 0 -0.729521 1.627042 1.644716 16 1 0 -0.042375 2.745599 0.398256 17 6 0 -0.724585 -0.984925 0.963604 18 1 0 -0.911386 -2.059480 1.020142 19 1 0 -1.120568 -0.539097 1.883289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389832 0.000000 3 C 2.429959 1.412549 0.000000 4 C 2.799122 2.434178 1.411253 0.000000 5 C 2.422441 2.806011 2.444313 1.408829 0.000000 6 C 1.406781 2.427882 2.815265 2.426002 1.391528 7 H 1.089721 2.153292 3.418619 3.888702 3.405207 8 H 2.153902 1.088282 2.166429 3.419787 3.894282 9 H 3.411981 3.895136 3.428920 2.166538 1.089192 10 H 2.163010 3.408578 3.903196 3.415706 2.157076 11 O 4.690470 4.047830 2.849939 2.398044 3.405794 12 S 4.739003 3.776452 2.787855 3.137606 4.277709 13 O 6.011733 4.897089 3.923697 4.412394 5.652674 14 C 4.261780 3.749763 2.454112 1.490843 2.544645 15 H 4.914739 4.200929 2.812264 2.200118 3.391678 16 H 4.856147 4.596759 3.420446 2.197671 2.727527 17 C 3.773390 2.517672 1.468211 2.467733 3.759395 18 H 4.075606 2.700155 2.175567 3.427141 4.605053 19 H 4.571168 3.368091 2.177659 2.814314 4.197821 6 7 8 9 10 6 C 0.000000 7 H 2.161879 0.000000 8 H 3.415284 2.483796 0.000000 9 H 2.155356 4.306279 4.983385 0.000000 10 H 1.088120 2.481141 4.307119 2.489425 0.000000 11 O 4.432324 5.701828 4.740058 3.731819 5.322448 12 S 4.952645 5.618210 4.113289 4.902896 5.931776 13 O 6.339944 6.843966 5.011413 6.261693 7.345122 14 C 3.794410 5.347267 4.609135 2.784960 4.682602 15 H 4.595375 5.994539 4.927673 3.655108 5.526874 16 H 4.093420 5.923160 5.538909 2.519145 4.797828 17 C 4.264218 4.656256 2.749129 4.624356 5.349121 18 H 4.860474 4.773913 2.476966 5.552771 5.927476 19 H 4.907722 5.499459 3.627799 4.929575 5.986594 11 12 13 14 15 11 O 0.000000 12 S 1.629761 0.000000 13 O 2.747593 1.448279 0.000000 14 C 1.517575 2.783609 3.858799 0.000000 15 H 2.116691 3.060977 3.790002 1.100064 0.000000 16 H 2.046283 3.597298 4.653367 1.100947 1.810249 17 C 2.689094 2.026130 2.734736 2.741031 2.699317 18 H 3.641457 2.587457 2.939104 3.831883 3.743476 19 H 2.909300 2.537091 2.900621 2.694923 2.214045 16 17 18 19 16 H 0.000000 17 C 3.834297 0.000000 18 H 4.922469 1.092135 0.000000 19 H 3.762586 1.096077 1.760779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531182 0.7182515 0.6039523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8579390458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574251673624E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001587853 0.001416515 0.001797240 2 6 -0.001409380 0.000137673 0.002427149 3 6 -0.002641954 -0.001612278 -0.008867677 4 6 -0.003473459 -0.001634899 -0.008613902 5 6 -0.002970510 0.000171918 0.003120597 6 6 0.000047048 -0.001299634 0.002726993 7 1 -0.000033621 -0.000025237 0.000148045 8 1 0.000117607 -0.000029830 0.000173839 9 1 -0.000166442 -0.000012888 0.000266431 10 1 -0.000103929 0.000189727 0.000206292 11 8 0.014964658 0.016553949 0.017904944 12 16 0.025850958 -0.020582522 0.024898117 13 8 0.001849257 0.006557911 0.003803554 14 6 -0.018416205 -0.005825896 -0.017537581 15 1 0.000828126 0.000484528 -0.000069307 16 1 -0.000606472 -0.000185538 -0.000846185 17 6 -0.014922944 0.006186527 -0.019765849 18 1 -0.000973070 0.000284971 -0.001626210 19 1 0.000472478 -0.000774999 -0.000146488 ------------------------------------------------------------------- Cartesian Forces: Max 0.025850958 RMS 0.008533677 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 = 0.000006464 at pt 29 Maximum DWI gradient std dev = 0.003688871 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 3.49982 # 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 2.781181 -1.117647 -0.426984 2 6 0 1.596119 -1.542525 0.167292 3 6 0 0.645081 -0.598890 0.606065 4 6 0 0.930106 0.776790 0.473543 5 6 0 2.143864 1.196474 -0.098873 6 6 0 3.059445 0.252650 -0.560723 7 1 0 3.496085 -1.850437 -0.800128 8 1 0 1.384430 -2.605454 0.265349 9 1 0 2.350246 2.259644 -0.214010 10 1 0 3.984989 0.572366 -1.035397 11 8 0 -1.240130 1.294943 -0.369761 12 16 0 -1.862923 -0.219929 -0.510840 13 8 0 -3.202942 -0.622606 -0.130193 14 6 0 -0.240217 1.690870 0.655821 15 1 0 -0.722570 1.631452 1.644510 16 1 0 -0.046850 2.744356 0.391294 17 6 0 -0.736115 -0.980398 0.947795 18 1 0 -0.920630 -2.057087 1.004362 19 1 0 -1.117027 -0.546289 1.881575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392141 0.000000 3 C 2.428831 1.409766 0.000000 4 C 2.797556 2.432403 1.411133 0.000000 5 C 2.422599 2.805883 2.442666 1.406059 0.000000 6 C 1.404646 2.427752 2.813480 2.424565 1.393700 7 H 1.089635 2.154200 3.416426 3.887004 3.406453 8 H 2.154950 1.088231 2.165415 3.418966 3.894105 9 H 3.411328 3.894944 3.428022 2.165268 1.089120 10 H 2.162282 3.409681 3.901438 3.413355 2.157853 11 O 4.689863 4.047711 2.844796 2.385282 3.396246 12 S 4.730817 3.764850 2.771493 3.124655 4.269690 13 O 6.011895 4.895481 3.917898 4.405099 5.647864 14 C 4.264866 3.750417 2.455449 1.496136 2.549084 15 H 4.911711 4.199122 2.814830 2.198397 3.383051 16 H 4.856172 4.596398 3.420847 2.198301 2.726798 17 C 3.778919 2.522794 1.473102 2.467573 3.758798 18 H 4.078567 2.701757 2.176334 3.426055 4.603684 19 H 4.566391 3.360419 2.175941 2.814933 4.194378 6 7 8 9 10 6 C 0.000000 7 H 2.161236 0.000000 8 H 3.414210 2.482816 0.000000 9 H 2.156664 4.306884 4.983149 0.000000 10 H 1.088193 2.482812 4.307365 2.488768 0.000000 11 O 4.428227 5.701786 4.743920 3.720982 5.316677 12 S 4.945253 5.609029 4.103474 4.897671 5.924607 13 O 6.337896 6.843489 5.013194 6.257179 7.342595 14 C 3.799503 5.349821 4.609809 2.791166 4.686537 15 H 4.589966 5.991398 4.928784 3.645672 5.519482 16 H 4.094388 5.923174 5.539395 2.519406 4.796740 17 C 4.266417 4.660870 2.757399 4.623126 5.350976 18 H 4.860595 4.775590 2.481965 5.551327 5.927878 19 H 4.903677 5.493008 3.620723 4.928157 5.982532 11 12 13 14 15 11 O 0.000000 12 S 1.643962 0.000000 13 O 2.754455 1.450067 0.000000 14 C 1.486069 2.765036 3.840277 0.000000 15 H 2.106750 3.061625 3.792439 1.101681 0.000000 16 H 2.025813 3.591511 4.644276 1.103267 1.807126 17 C 2.677156 1.993897 2.715752 2.732551 2.703212 18 H 3.636812 2.561036 2.924705 3.825131 3.748911 19 H 2.910980 2.527157 2.898978 2.697434 2.225838 16 17 18 19 16 H 0.000000 17 C 3.828652 0.000000 18 H 4.918659 1.093849 0.000000 19 H 3.767568 1.097948 1.758005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633784 0.7208317 0.6048093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1541122045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611675994032E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-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 0.001184381 0.000958209 0.002195966 2 6 -0.001175996 -0.000210628 0.001784771 3 6 -0.003451465 -0.001467095 -0.008771632 4 6 -0.003787461 -0.001319574 -0.008003669 5 6 -0.002413847 0.000127304 0.002462380 6 6 -0.000049196 -0.000714266 0.002876025 7 1 0.000023348 -0.000005180 0.000228657 8 1 0.000124755 -0.000048337 0.000211134 9 1 -0.000121165 -0.000001595 0.000305914 10 1 -0.000061038 0.000156157 0.000268306 11 8 0.006819138 0.012600548 0.011287936 12 16 0.023745577 -0.018829275 0.021724331 13 8 0.002318220 0.007090040 0.003867749 14 6 -0.010955555 -0.002588531 -0.011068410 15 1 0.000614090 0.000384954 -0.000092078 16 1 -0.000278656 -0.000029026 -0.000539638 17 6 -0.011979313 0.004429459 -0.016979642 18 1 -0.000839230 0.000167399 -0.001458149 19 1 0.000283414 -0.000700563 -0.000299951 ------------------------------------------------------------------- Cartesian Forces: Max 0.023745577 RMS 0.006885843 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 = 0.000004929 at pt 33 Maximum DWI gradient std dev = 0.004424182 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 = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76832 # 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 2.782295 -1.116797 -0.424354 2 6 0 1.594896 -1.542907 0.168863 3 6 0 0.641069 -0.600362 0.596513 4 6 0 0.925923 0.775455 0.465162 5 6 0 2.141503 1.196585 -0.096552 6 6 0 3.059372 0.252099 -0.557498 7 1 0 3.496829 -1.850377 -0.796472 8 1 0 1.386019 -2.606211 0.268296 9 1 0 2.348999 2.259697 -0.209804 10 1 0 3.984584 0.574140 -1.031411 11 8 0 -1.237362 1.303904 -0.362667 12 16 0 -1.853674 -0.227269 -0.502727 13 8 0 -3.200895 -0.616549 -0.126925 14 6 0 -0.248921 1.689573 0.646524 15 1 0 -0.715998 1.635975 1.644107 16 1 0 -0.048817 2.744629 0.385910 17 6 0 -0.747573 -0.976690 0.930870 18 1 0 -0.930264 -2.055677 0.986758 19 1 0 -1.114536 -0.554747 1.878025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394055 0.000000 3 C 2.427699 1.407502 0.000000 4 C 2.796064 2.431074 1.411122 0.000000 5 C 2.422768 2.806072 2.441446 1.403748 0.000000 6 C 1.402988 2.427825 2.811871 2.423085 1.395353 7 H 1.089573 2.154938 3.414427 3.885392 3.407458 8 H 2.155853 1.088178 2.164742 3.418495 3.894243 9 H 3.410937 3.895107 3.427406 2.164186 1.089077 10 H 2.161778 3.410740 3.899831 3.411109 2.158320 11 O 4.692680 4.050746 2.841612 2.375787 3.391027 12 S 4.721187 3.751609 2.751594 3.109409 4.260725 13 O 6.011428 4.893387 3.909516 4.395323 5.641772 14 C 4.267407 3.751899 2.457313 1.499587 2.551338 15 H 4.908599 4.197841 2.817852 2.196886 3.374651 16 H 4.856165 4.596941 3.421879 2.198646 2.725199 17 C 3.783679 2.527532 1.477073 2.467283 3.758388 18 H 4.081155 2.703390 2.176998 3.425317 4.602881 19 H 4.560936 3.352419 2.174052 2.815864 4.191409 6 7 8 9 10 6 C 0.000000 7 H 2.160759 0.000000 8 H 3.413500 2.482042 0.000000 9 H 2.157770 4.307482 4.983269 0.000000 10 H 1.088265 2.484226 4.307714 2.488228 0.000000 11 O 4.427887 5.705282 4.750710 3.714687 5.314931 12 S 4.936681 5.598987 4.092610 4.892164 5.916673 13 O 6.334894 6.843254 5.015450 6.251479 7.339410 14 C 3.802736 5.352021 4.611924 2.794195 4.688520 15 H 4.584277 5.988238 4.930261 3.635963 5.511929 16 H 4.094333 5.923151 5.541126 2.517848 4.794596 17 C 4.268254 4.664975 2.765242 4.622132 5.352469 18 H 4.860839 4.777155 2.486854 5.550476 5.928294 19 H 4.899416 5.486007 3.612825 4.927089 5.978313 11 12 13 14 15 11 O 0.000000 12 S 1.656487 0.000000 13 O 2.756660 1.451816 0.000000 14 C 1.464317 2.751417 3.824993 0.000000 15 H 2.099817 3.061843 3.792773 1.102817 0.000000 16 H 2.012137 3.588783 4.636389 1.105035 1.804799 17 C 2.667253 1.959666 2.695815 2.727355 2.708454 18 H 3.633461 2.532652 2.909836 3.821895 3.755837 19 H 2.913824 2.514268 2.894225 2.702380 2.238932 16 17 18 19 16 H 0.000000 17 C 3.825370 0.000000 18 H 4.917408 1.095770 0.000000 19 H 3.774658 1.099908 1.755306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729709 0.7235860 0.6056637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4287517549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640538643084E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000841201 0.000578516 0.002527459 2 6 -0.001035361 -0.000457145 0.001069433 3 6 -0.003738912 -0.001222508 -0.008410707 4 6 -0.003729475 -0.001054499 -0.007127324 5 6 -0.001874992 0.000066403 0.001758180 6 6 -0.000067370 -0.000294118 0.002926387 7 1 0.000084771 0.000012144 0.000321345 8 1 0.000113601 -0.000056970 0.000229790 9 1 -0.000073943 0.000004284 0.000328191 10 1 -0.000005458 0.000112659 0.000333202 11 8 0.000303495 0.009152891 0.006171478 12 16 0.020488837 -0.016372941 0.017124605 13 8 0.002607059 0.007446718 0.003963484 14 6 -0.005202387 0.000012196 -0.005987044 15 1 0.000442452 0.000303903 -0.000063865 16 1 -0.000041635 0.000077482 -0.000304994 17 6 -0.008644562 0.002313183 -0.013317634 18 1 -0.000623923 0.000020594 -0.001196363 19 1 0.000156604 -0.000642791 -0.000345623 ------------------------------------------------------------------- Cartesian Forces: Max 0.020488837 RMS 0.005431750 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 = 0.000002999 at pt 33 Maximum DWI gradient std dev = 0.004158673 at pt 35 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 = 0.26809 NET REACTION COORDINATE UP TO THIS POINT = 4.03641 # 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 2.783362 -1.116167 -0.420573 2 6 0 1.593475 -1.543673 0.169862 3 6 0 0.635888 -0.601897 0.584949 4 6 0 0.920787 0.774116 0.455655 5 6 0 2.139147 1.196651 -0.094519 6 6 0 3.059332 0.251826 -0.553316 7 1 0 3.498814 -1.850078 -0.790188 8 1 0 1.387739 -2.607271 0.272121 9 1 0 2.348134 2.259825 -0.204269 10 1 0 3.985041 0.575671 -1.025189 11 8 0 -1.239318 1.312334 -0.357655 12 16 0 -1.843676 -0.235293 -0.494949 13 8 0 -3.198081 -0.608438 -0.122589 14 6 0 -0.253892 1.690706 0.640132 15 1 0 -0.709758 1.640708 1.643779 16 1 0 -0.048470 2.746382 0.381868 17 6 0 -0.757607 -0.974987 0.914561 18 1 0 -0.938584 -2.056326 0.968960 19 1 0 -1.112679 -0.564913 1.873507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395423 0.000000 3 C 2.426354 1.405779 0.000000 4 C 2.794661 2.430295 1.411134 0.000000 5 C 2.422901 2.806605 2.440542 1.402009 0.000000 6 C 1.401851 2.428074 2.810263 2.421608 1.396399 7 H 1.089546 2.155433 3.412521 3.883908 3.408109 8 H 2.156613 1.088129 2.164409 3.418407 3.894722 9 H 3.410796 3.895649 3.426968 2.163365 1.089064 10 H 2.161459 3.411649 3.898209 3.409095 2.158491 11 O 4.699312 4.057064 2.840630 2.370065 3.390671 12 S 4.710728 3.737358 2.729252 3.092703 4.251316 13 O 6.010345 4.890726 3.898714 4.383024 5.634283 14 C 4.269491 3.754349 2.459834 1.501347 2.551557 15 H 4.905487 4.197332 2.821553 2.195746 3.366769 16 H 4.856178 4.598424 3.423531 2.198803 2.722917 17 C 3.786949 2.530923 1.479753 2.467178 3.758383 18 H 4.082595 2.704199 2.177565 3.425222 4.602747 19 H 4.554759 3.344197 2.172381 2.817498 4.189345 6 7 8 9 10 6 C 0.000000 7 H 2.160383 0.000000 8 H 3.413211 2.481627 0.000000 9 H 2.158633 4.307977 4.983767 0.000000 10 H 1.088336 2.485136 4.308144 2.487920 0.000000 11 O 4.431857 5.712952 4.760394 3.713635 5.318101 12 S 4.927493 5.588998 4.081264 4.886858 5.908702 13 O 6.330940 6.843665 5.018055 6.244526 7.335805 14 C 3.804228 5.354043 4.615517 2.794182 4.688833 15 H 4.578456 5.985136 4.932166 3.626196 5.504437 16 H 4.093386 5.923207 5.544036 2.514758 4.791764 17 C 4.269516 4.667877 2.771208 4.621842 5.353492 18 H 4.860887 4.777827 2.490162 5.550508 5.928416 19 H 4.895122 5.478393 3.603853 4.926818 5.974121 11 12 13 14 15 11 O 0.000000 12 S 1.667107 0.000000 13 O 2.753429 1.453376 0.000000 14 C 1.452518 2.743227 3.812617 0.000000 15 H 2.096187 3.062565 3.790839 1.103459 0.000000 16 H 2.005370 3.589144 4.629184 1.106051 1.803397 17 C 2.661281 1.927021 2.676929 2.726713 2.715862 18 H 3.632935 2.505670 2.897100 3.823242 3.765076 19 H 2.918592 2.500518 2.887074 2.710452 2.253859 16 17 18 19 16 H 0.000000 17 C 3.825601 0.000000 18 H 4.919653 1.097727 0.000000 19 H 3.784469 1.101733 1.752948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810395 0.7263777 0.6064494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6585422385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662771155085E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-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 0.000665437 0.000301250 0.002707465 2 6 -0.000944429 -0.000577408 0.000363086 3 6 -0.003411119 -0.000961359 -0.007644568 4 6 -0.003403273 -0.000781191 -0.006151388 5 6 -0.001446568 0.000017046 0.001121206 6 6 0.000019710 -0.000093017 0.002885309 7 1 0.000140344 0.000021094 0.000405389 8 1 0.000085676 -0.000055155 0.000210263 9 1 -0.000036053 0.000003204 0.000314793 10 1 0.000052313 0.000068711 0.000389801 11 8 -0.003391985 0.006705599 0.003571212 12 16 0.016453878 -0.013353817 0.011756030 13 8 0.002637824 0.007573067 0.004033879 14 6 -0.002199971 0.001307695 -0.003285960 15 1 0.000327963 0.000250991 -0.000039852 16 1 0.000059385 0.000117702 -0.000192244 17 6 -0.005353701 0.000175205 -0.009273520 18 1 -0.000367687 -0.000122056 -0.000885669 19 1 0.000112257 -0.000597561 -0.000285230 ------------------------------------------------------------------- Cartesian Forces: Max 0.016453878 RMS 0.004215990 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 = 0.000001737 at pt 33 Maximum DWI gradient std dev = 0.003465188 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 = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.30461 # 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 2.784623 -1.115782 -0.415559 2 6 0 1.591864 -1.544793 0.169922 3 6 0 0.630258 -0.603440 0.571911 4 6 0 0.914907 0.772888 0.445175 5 6 0 2.136774 1.196667 -0.092968 6 6 0 3.059535 0.251684 -0.548058 7 1 0 3.502481 -1.849624 -0.780631 8 1 0 1.389252 -2.608561 0.276104 9 1 0 2.347659 2.259952 -0.197932 10 1 0 3.986818 0.576796 -1.016120 11 8 0 -1.245298 1.320358 -0.353434 12 16 0 -1.833677 -0.243439 -0.488596 13 8 0 -3.194616 -0.597988 -0.116981 14 6 0 -0.256800 1.693436 0.635149 15 1 0 -0.703588 1.645851 1.643392 16 1 0 -0.047067 2.749022 0.377876 17 6 0 -0.764886 -0.976364 0.900785 18 1 0 -0.943804 -2.059915 0.952810 19 1 0 -1.110433 -0.577134 1.869416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396250 0.000000 3 C 2.424640 1.404430 0.000000 4 C 2.793524 2.430160 1.411158 0.000000 5 C 2.423055 2.807426 2.439680 1.400766 0.000000 6 C 1.401106 2.428350 2.808372 2.420247 1.396992 7 H 1.089550 2.155674 3.410572 3.882745 3.408507 8 H 2.157278 1.088085 2.164274 3.418740 3.895480 9 H 3.410848 3.896490 3.426535 2.162805 1.089066 10 H 2.161196 3.412278 3.896318 3.407414 2.158497 11 O 4.709449 4.066015 2.841650 2.367274 3.394342 12 S 4.700533 3.723103 2.706520 3.075640 4.242041 13 O 6.009040 4.887651 3.886420 4.368466 5.625396 14 C 4.271528 3.757675 2.463029 1.502131 2.550712 15 H 4.902399 4.197669 2.826045 2.194838 3.359222 16 H 4.856410 4.600672 3.425700 2.198870 2.720416 17 C 3.788300 2.532102 1.481101 2.467624 3.758889 18 H 4.082277 2.703308 2.178090 3.425970 4.603145 19 H 4.547825 3.335723 2.171225 2.820110 4.188278 6 7 8 9 10 6 C 0.000000 7 H 2.160043 0.000000 8 H 3.413223 2.481614 0.000000 9 H 2.159281 4.308337 4.984544 0.000000 10 H 1.088409 2.485468 4.308560 2.487828 0.000000 11 O 4.439767 5.724743 4.772167 3.717036 5.326075 12 S 4.918557 5.580295 4.070115 4.882113 5.901629 13 O 6.326308 6.845299 5.020832 6.236280 7.332227 14 C 3.804826 5.356295 4.620127 2.792521 4.688482 15 H 4.572444 5.982077 4.934519 3.616311 5.496889 16 H 4.092068 5.923594 5.547707 2.511067 4.788947 17 C 4.270064 4.669064 2.773914 4.622647 5.354019 18 H 4.860331 4.776870 2.490400 5.551504 5.927897 19 H 4.890782 5.470004 3.593572 4.927615 5.969911 11 12 13 14 15 11 O 0.000000 12 S 1.676282 0.000000 13 O 2.745141 1.454633 0.000000 14 C 1.446932 2.738764 3.800932 0.000000 15 H 2.094447 3.064619 3.786680 1.103829 0.000000 16 H 2.002910 3.591318 4.621084 1.106543 1.802647 17 C 2.660601 1.899967 2.661316 2.730668 2.726030 18 H 3.636402 2.483769 2.889262 3.828907 3.777210 19 H 2.925701 2.488906 2.879241 2.721689 2.271183 16 17 18 19 16 H 0.000000 17 C 3.829778 0.000000 18 H 4.925501 1.099455 0.000000 19 H 3.797203 1.103192 1.751163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872336 0.7290469 0.6071010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8355011295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680044406296E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000702452 0.000107828 0.002693633 2 6 -0.000791734 -0.000597391 -0.000242754 3 6 -0.002638158 -0.000758568 -0.006452411 4 6 -0.002948076 -0.000532733 -0.005232008 5 6 -0.001156673 -0.000015979 0.000601178 6 6 0.000194651 -0.000045177 0.002799490 7 1 0.000181303 0.000023250 0.000454266 8 1 0.000051687 -0.000047813 0.000147254 9 1 -0.000018026 -0.000002569 0.000259347 10 1 0.000099327 0.000036748 0.000429590 11 8 -0.004902219 0.004976317 0.002728578 12 16 0.012326838 -0.010189327 0.006805273 13 8 0.002424334 0.007465513 0.003982173 14 6 -0.001183826 0.001511914 -0.002293547 15 1 0.000258050 0.000214184 -0.000038497 16 1 0.000057959 0.000108682 -0.000178198 17 6 -0.002643733 -0.001487594 -0.005684966 18 1 -0.000137816 -0.000218667 -0.000597646 19 1 0.000123661 -0.000548619 -0.000180757 ------------------------------------------------------------------- Cartesian Forces: Max 0.012326838 RMS 0.003221705 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003492540 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57286 # 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 2.786522 -1.115657 -0.409452 2 6 0 1.590323 -1.546191 0.168797 3 6 0 0.625116 -0.605034 0.558510 4 6 0 0.908571 0.771808 0.433936 5 6 0 2.134321 1.196618 -0.092089 6 6 0 3.060270 0.251547 -0.541617 7 1 0 3.508124 -1.849104 -0.767930 8 1 0 1.390323 -2.610011 0.278970 9 1 0 2.347256 2.259993 -0.191937 10 1 0 3.990224 0.577607 -1.003864 11 8 0 -1.254403 1.327831 -0.348891 12 16 0 -1.824432 -0.251104 -0.484324 13 8 0 -3.190803 -0.585148 -0.110120 14 6 0 -0.259242 1.696627 0.630203 15 1 0 -0.697300 1.651364 1.642692 16 1 0 -0.046026 2.751723 0.372529 17 6 0 -0.768795 -0.981031 0.890520 18 1 0 -0.945102 -2.066449 0.939364 19 1 0 -1.106990 -0.591167 1.866631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.422677 1.403310 0.000000 4 C 2.792943 2.430680 1.411227 0.000000 5 C 2.423365 2.808380 2.438633 1.399867 0.000000 6 C 1.400590 2.428435 2.806062 2.419129 1.397360 7 H 1.089569 2.155731 3.408649 3.882182 3.408888 8 H 2.157868 1.088049 2.164167 3.419474 3.896363 9 H 3.411052 3.897450 3.425977 2.162458 1.089072 10 H 2.160872 3.412504 3.894048 3.406108 2.158445 11 O 4.722645 4.076821 2.844633 2.366524 3.400973 12 S 4.691903 3.710036 2.685713 3.059225 4.233376 13 O 6.008282 4.884728 3.874106 4.352263 5.615333 14 C 4.273933 3.761603 2.466754 1.502531 2.549678 15 H 4.899460 4.198802 2.831177 2.193976 3.351766 16 H 4.857103 4.603392 3.428242 2.198884 2.718113 17 C 3.787919 2.530954 1.481415 2.468698 3.759755 18 H 4.080236 2.700522 2.178615 3.427428 4.603731 19 H 4.540383 3.327192 2.170614 2.823615 4.187941 6 7 8 9 10 6 C 0.000000 7 H 2.159751 0.000000 8 H 3.413298 2.481948 0.000000 9 H 2.159750 4.308603 4.985420 0.000000 10 H 1.088486 2.485360 4.308836 2.487768 0.000000 11 O 4.451060 5.740224 4.784912 3.723642 5.338346 12 S 4.910831 5.574064 4.059767 4.877918 5.896347 13 O 6.321564 6.848790 5.023761 6.226686 7.329252 14 C 3.805336 5.359108 4.625101 2.790543 4.688320 15 H 4.566182 5.979127 4.937329 3.606330 5.489088 16 H 4.090919 5.924546 5.551581 2.507633 4.786706 17 C 4.269895 4.668623 2.772969 4.624470 5.354092 18 H 4.858952 4.774234 2.487124 5.553157 5.926602 19 H 4.886295 5.461007 3.582313 4.929364 5.965515 11 12 13 14 15 11 O 0.000000 12 S 1.684135 0.000000 13 O 2.732425 1.455535 0.000000 14 C 1.443947 2.735991 3.787958 0.000000 15 H 2.093189 3.068226 3.780462 1.104118 0.000000 16 H 2.002022 3.593591 4.610562 1.106835 1.802293 17 C 2.665107 1.880786 2.650307 2.738112 2.738681 18 H 3.643680 2.468924 2.887706 3.837541 3.791860 19 H 2.934761 2.481402 2.872257 2.735220 2.290619 16 17 18 19 16 H 0.000000 17 C 3.837207 0.000000 18 H 4.934006 1.100728 0.000000 19 H 3.812204 1.104157 1.749997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918795 0.7313919 0.6075473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9606882485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693685640330E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000897574 -0.000013852 0.002517071 2 6 -0.000513182 -0.000561085 -0.000665459 3 6 -0.001750696 -0.000648127 -0.005050439 4 6 -0.002452500 -0.000381634 -0.004410533 5 6 -0.000962498 -0.000049850 0.000185414 6 6 0.000419168 -0.000039193 0.002698809 7 1 0.000203991 0.000025151 0.000454600 8 1 0.000026802 -0.000042080 0.000059961 9 1 -0.000021538 -0.000007962 0.000174177 10 1 0.000129046 0.000022847 0.000449076 11 8 -0.005300617 0.003584556 0.002499334 12 16 0.008741432 -0.007406210 0.003283317 13 8 0.002035343 0.007135345 0.003758334 14 6 -0.000967410 0.001189640 -0.001981929 15 1 0.000212022 0.000177448 -0.000048328 16 1 0.000017682 0.000074837 -0.000199531 17 6 -0.000868647 -0.002328489 -0.003236670 18 1 0.000013715 -0.000250154 -0.000388942 19 1 0.000140313 -0.000481188 -0.000098259 ------------------------------------------------------------------- Cartesian Forces: Max 0.008741432 RMS 0.002490844 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003271583 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 = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84113 # 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 2.789502 -1.115735 -0.402598 2 6 0 1.589338 -1.547766 0.166543 3 6 0 0.621169 -0.606799 0.545955 4 6 0 0.902200 0.770748 0.422367 5 6 0 2.131792 1.196459 -0.092057 6 6 0 3.061835 0.251426 -0.534032 7 1 0 3.515711 -1.848492 -0.753140 8 1 0 1.391091 -2.611594 0.279569 9 1 0 2.346379 2.259899 -0.187647 10 1 0 3.995317 0.578437 -0.988625 11 8 0 -1.265778 1.334285 -0.343718 12 16 0 -1.816521 -0.257872 -0.481987 13 8 0 -3.187114 -0.570331 -0.102333 14 6 0 -0.261916 1.699372 0.624750 15 1 0 -0.690930 1.656806 1.641532 16 1 0 -0.046107 2.753770 0.365291 17 6 0 -0.769801 -0.988001 0.883213 18 1 0 -0.943134 -2.074856 0.928404 19 1 0 -1.102443 -0.605961 1.864916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420834 1.402398 0.000000 4 C 2.793080 2.431689 1.411343 0.000000 5 C 2.423893 2.809253 2.437372 1.399199 0.000000 6 C 1.400203 2.428198 2.803528 2.418350 1.397644 7 H 1.089583 2.155729 3.407025 3.882354 3.409397 8 H 2.158356 1.088029 2.164012 3.420475 3.897181 9 H 3.411373 3.898317 3.425271 2.162253 1.089077 10 H 2.160471 3.412315 3.891606 3.405181 2.158359 11 O 4.738287 4.088798 2.849543 2.367402 3.409665 12 S 4.685902 3.699228 2.668473 3.044234 4.225671 13 O 6.008956 4.882843 3.863240 4.335469 5.604677 14 C 4.276847 3.765767 2.470723 1.502820 2.548837 15 H 4.896821 4.200535 2.836512 2.193063 3.344400 16 H 4.858333 4.606234 3.430936 2.198845 2.716179 17 C 3.786590 2.528337 1.481167 2.470054 3.760620 18 H 4.077260 2.696603 2.179106 3.429110 4.604130 19 H 4.533070 3.319209 2.170368 2.827520 4.187928 6 7 8 9 10 6 C 0.000000 7 H 2.159553 0.000000 8 H 3.413242 2.482503 0.000000 9 H 2.160051 4.308827 4.986213 0.000000 10 H 1.088568 2.485047 4.308899 2.487545 0.000000 11 O 4.465091 5.758501 4.797646 3.732131 5.354095 12 S 4.905145 5.571023 4.050772 4.873966 5.893518 13 O 6.317516 6.854568 5.027183 6.215868 7.327516 14 C 3.806132 5.362498 4.629905 2.788795 4.688657 15 H 4.559760 5.976403 4.940547 3.596507 5.481014 16 H 4.090209 5.926065 5.555180 2.504723 4.785214 17 C 4.269215 4.667302 2.769458 4.626681 5.353864 18 H 4.856963 4.770758 2.481468 5.554869 5.924801 19 H 4.881728 5.452104 3.571219 4.931586 5.960927 11 12 13 14 15 11 O 0.000000 12 S 1.690384 0.000000 13 O 2.716129 1.456122 0.000000 14 C 1.441860 2.733582 3.773193 0.000000 15 H 2.091815 3.072830 3.772551 1.104405 0.000000 16 H 2.001307 3.594751 4.597199 1.107089 1.802197 17 C 2.672894 1.868819 2.643700 2.747131 2.752503 18 H 3.653031 2.460373 2.891619 3.847215 3.807554 19 H 2.944367 2.477706 2.866564 2.749374 2.310706 16 17 18 19 16 H 0.000000 17 C 3.846144 0.000000 18 H 4.943418 1.101518 0.000000 19 H 3.827860 1.104692 1.749311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959098 0.7332120 0.6077228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0417531707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704793894722E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-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 0.001134172 -0.000058308 0.002265815 2 6 -0.000160452 -0.000500820 -0.000870385 3 6 -0.001014043 -0.000612155 -0.003782474 4 6 -0.001967583 -0.000342156 -0.003680499 5 6 -0.000809079 -0.000091549 -0.000133173 6 6 0.000647787 -0.000007871 0.002574715 7 1 0.000211002 0.000029464 0.000418229 8 1 0.000020218 -0.000039993 -0.000018716 9 1 -0.000037305 -0.000009665 0.000084039 10 1 0.000142587 0.000023345 0.000448047 11 8 -0.005154121 0.002445422 0.002322098 12 16 0.005936348 -0.005302065 0.001356613 13 8 0.001552519 0.006609321 0.003406885 14 6 -0.000907474 0.000747108 -0.001822278 15 1 0.000178041 0.000137619 -0.000059178 16 1 -0.000018141 0.000036679 -0.000212577 17 6 0.000026464 -0.002431493 -0.001969243 18 1 0.000081459 -0.000233109 -0.000268557 19 1 0.000137601 -0.000399773 -0.000059360 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609321 RMS 0.001985140 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003179622 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10972 # 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 2.793819 -1.115860 -0.395249 2 6 0 1.589331 -1.549427 0.163488 3 6 0 0.618585 -0.608868 0.534694 4 6 0 0.896160 0.769493 0.410840 5 6 0 2.129257 1.196151 -0.092925 6 6 0 3.064440 0.251449 -0.525436 7 1 0 3.525032 -1.847650 -0.737309 8 1 0 1.392073 -2.613317 0.277655 9 1 0 2.344602 2.259688 -0.185872 10 1 0 4.001978 0.579659 -0.970920 11 8 0 -1.278574 1.339440 -0.338068 12 16 0 -1.810214 -0.263689 -0.480903 13 8 0 -3.184007 -0.554138 -0.093975 14 6 0 -0.264853 1.701216 0.618753 15 1 0 -0.684521 1.661720 1.639880 16 1 0 -0.047278 2.754807 0.356443 17 6 0 -0.768975 -0.995938 0.877426 18 1 0 -0.939325 -2.083870 0.918817 19 1 0 -1.097326 -0.620496 1.863438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419396 1.401711 0.000000 4 C 2.793823 2.432912 1.411477 0.000000 5 C 2.424549 2.809887 2.436007 1.398694 0.000000 6 C 1.399899 2.427697 2.801112 2.417938 1.397890 7 H 1.089585 2.155762 3.405879 3.883124 3.410007 8 H 2.158719 1.088029 2.163831 3.421559 3.897796 9 H 3.411738 3.898954 3.424466 2.162113 1.089092 10 H 2.160053 3.411855 3.889322 3.404616 2.158246 11 O 4.755644 4.101463 2.856017 2.369635 3.419640 12 S 4.683017 3.691242 2.655117 3.031027 4.219134 13 O 6.011714 4.882791 3.854598 4.319097 5.594130 14 C 4.280139 3.769874 2.474676 1.503092 2.548203 15 H 4.894440 4.202571 2.841670 2.192067 3.337171 16 H 4.859932 4.608921 3.433578 2.198751 2.714525 17 C 3.785179 2.525404 1.480746 2.471258 3.761194 18 H 4.074331 2.692629 2.179509 3.430557 4.604167 19 H 4.526373 3.312230 2.170264 2.831270 4.187887 6 7 8 9 10 6 C 0.000000 7 H 2.159456 0.000000 8 H 3.413012 2.483126 0.000000 9 H 2.160207 4.309028 4.986817 0.000000 10 H 1.088648 2.484729 4.308786 2.487106 0.000000 11 O 4.481139 5.778544 4.809965 3.741313 5.372337 12 S 4.901999 5.571313 4.043612 4.870007 5.893464 13 O 6.314921 6.862817 5.031783 6.204158 7.327545 14 C 3.807255 5.366245 4.634323 2.787215 4.689435 15 H 4.553258 5.973863 4.944071 3.586993 5.472696 16 H 4.089903 5.927926 5.558300 2.502067 4.784312 17 C 4.268379 4.665970 2.765098 4.628613 5.353585 18 H 4.854865 4.767498 2.475241 5.556168 5.923003 19 H 4.877222 5.443894 3.561341 4.933761 5.956245 11 12 13 14 15 11 O 0.000000 12 S 1.695012 0.000000 13 O 2.697387 1.456497 0.000000 14 C 1.440146 2.730978 3.757136 0.000000 15 H 2.090225 3.077678 3.763471 1.104708 0.000000 16 H 2.000425 3.594497 4.581601 1.107339 1.802256 17 C 2.681624 1.861565 2.640301 2.756028 2.766155 18 H 3.662500 2.455753 2.899039 3.856401 3.822865 19 H 2.953105 2.476178 2.861836 2.762716 2.329999 16 17 18 19 16 H 0.000000 17 C 3.854913 0.000000 18 H 4.952253 1.101966 0.000000 19 H 3.842695 1.104985 1.748924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003623 0.7344010 0.6075853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901342810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714062526791E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-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 0.001321658 -0.000035961 0.002021168 2 6 0.000174523 -0.000430832 -0.000896113 3 6 -0.000505868 -0.000609300 -0.002844990 4 6 -0.001524567 -0.000365271 -0.003051118 5 6 -0.000660434 -0.000127352 -0.000347929 6 6 0.000834650 0.000056039 0.002409263 7 1 0.000208388 0.000034968 0.000369701 8 1 0.000029387 -0.000037932 -0.000067795 9 1 -0.000052541 -0.000008866 0.000011003 10 1 0.000143685 0.000030335 0.000429100 11 8 -0.004674899 0.001579606 0.002081418 12 16 0.003769082 -0.003812231 0.000510147 13 8 0.001047059 0.005933790 0.003012492 14 6 -0.000813658 0.000363691 -0.001663495 15 1 0.000152046 0.000099763 -0.000066750 16 1 -0.000036214 0.000005202 -0.000207369 17 6 0.000369043 -0.002157874 -0.001440840 18 1 0.000095723 -0.000196699 -0.000207846 19 1 0.000122936 -0.000321077 -0.000050047 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933790 RMS 0.001614635 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003650076 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37857 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799553 -1.115838 -0.387432 2 6 0 1.590536 -1.551108 0.160014 3 6 0 0.617172 -0.611326 0.524436 4 6 0 0.890675 0.767879 0.399486 5 6 0 2.126842 1.195705 -0.094603 6 6 0 3.068172 0.251763 -0.515998 7 1 0 3.535951 -1.846421 -0.720820 8 1 0 1.393870 -2.615162 0.273793 9 1 0 2.341864 2.259418 -0.186631 10 1 0 4.010019 0.581523 -0.951308 11 8 0 -1.291968 1.343305 -0.332197 12 16 0 -1.805675 -0.268660 -0.480436 13 8 0 -3.181853 -0.537140 -0.085228 14 6 0 -0.267822 1.702057 0.612331 15 1 0 -0.678001 1.665844 1.637767 16 1 0 -0.049114 2.754792 0.346527 17 6 0 -0.767212 -1.003999 0.871934 18 1 0 -0.934806 -2.092758 0.909515 19 1 0 -1.091944 -0.634345 1.861547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418434 1.401225 0.000000 4 C 2.794896 2.434102 1.411603 0.000000 5 C 2.425185 2.810237 2.434681 1.398308 0.000000 6 C 1.399649 2.427085 2.799076 2.417846 1.398107 7 H 1.089579 2.155857 3.405201 3.884216 3.410611 8 H 2.158966 1.088042 2.163664 3.422568 3.898162 9 H 3.412060 3.899328 3.423645 2.161983 1.089123 10 H 2.159680 3.411312 3.887431 3.404362 2.158129 11 O 4.773990 4.114453 2.863427 2.372847 3.430232 12 S 4.683427 3.686339 2.645256 3.019765 4.214015 13 O 6.016929 4.885076 3.848348 4.303894 5.584359 14 C 4.283556 3.773747 2.478444 1.503366 2.547659 15 H 4.892092 4.204615 2.846486 2.190987 3.330057 16 H 4.861623 4.611291 3.436035 2.198597 2.712956 17 C 3.784220 2.522922 1.480360 2.472114 3.761441 18 H 4.072085 2.689328 2.179808 3.431582 4.603903 19 H 4.520342 3.306262 2.170132 2.834543 4.187623 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 3.412670 2.483693 0.000000 9 H 2.160251 4.309189 4.987204 0.000000 10 H 1.088721 2.484507 4.308585 2.486524 0.000000 11 O 4.498451 5.799498 4.821868 3.750358 5.392094 12 S 4.901683 5.574952 4.038815 4.866167 5.896341 13 O 6.314328 6.873651 5.038285 6.192129 7.329701 14 C 3.808588 5.370073 4.638342 2.785580 4.690468 15 H 4.546662 5.971292 4.947735 3.577756 5.464119 16 H 4.089814 5.929847 5.560926 2.499286 4.783726 17 C 4.267724 4.665164 2.761140 4.629989 5.353506 18 H 4.853112 4.765117 2.469773 5.556936 5.921633 19 H 4.872830 5.436466 3.553009 4.935578 5.951514 11 12 13 14 15 11 O 0.000000 12 S 1.698323 0.000000 13 O 2.677448 1.456755 0.000000 14 C 1.438649 2.728160 3.740610 0.000000 15 H 2.088479 3.082327 3.753814 1.105023 0.000000 16 H 1.999412 3.593137 4.564786 1.107581 1.802389 17 C 2.689821 1.856889 2.639054 2.763969 2.778942 18 H 3.670960 2.453103 2.908381 3.864429 3.837106 19 H 2.960342 2.475485 2.857814 2.774615 2.347827 16 17 18 19 16 H 0.000000 17 C 3.862671 0.000000 18 H 4.959853 1.102223 0.000000 19 H 3.856037 1.105183 1.748721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058776 0.7349224 0.6071030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134471505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721867638672E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-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 0.001428705 0.000023068 0.001819969 2 6 0.000438919 -0.000356664 -0.000812804 3 6 -0.000193100 -0.000606373 -0.002232199 4 6 -0.001139379 -0.000399258 -0.002533827 5 6 -0.000503139 -0.000143595 -0.000460648 6 6 0.000952098 0.000133465 0.002200686 7 1 0.000200391 0.000040646 0.000326387 8 1 0.000045971 -0.000033707 -0.000086271 9 1 -0.000059506 -0.000007876 -0.000035059 10 1 0.000135628 0.000037828 0.000396473 11 8 -0.003992753 0.000962070 0.001788211 12 16 0.002046652 -0.002736440 0.000211965 13 8 0.000571341 0.005160938 0.002639962 14 6 -0.000666977 0.000086961 -0.001483486 15 1 0.000132374 0.000067543 -0.000070010 16 1 -0.000039289 -0.000016348 -0.000188885 17 6 0.000447210 -0.001796047 -0.001249694 18 1 0.000087225 -0.000159483 -0.000178198 19 1 0.000107629 -0.000256726 -0.000052573 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160938 RMS 0.001322960 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004429959 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.64751 # 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 2.806684 -1.115510 -0.379027 2 6 0 1.593025 -1.552746 0.156446 3 6 0 0.616649 -0.614181 0.514630 4 6 0 0.885885 0.765844 0.388272 5 6 0 2.124721 1.195180 -0.096902 6 6 0 3.073009 0.252482 -0.505906 7 1 0 3.548428 -1.844687 -0.703501 8 1 0 1.396944 -2.617074 0.268842 9 1 0 2.338431 2.259161 -0.189383 10 1 0 4.019210 0.584133 -0.930347 11 8 0 -1.305187 1.346005 -0.326379 12 16 0 -1.803102 -0.272845 -0.480176 13 8 0 -3.180927 -0.519898 -0.076107 14 6 0 -0.270534 1.701968 0.605629 15 1 0 -0.671244 1.669058 1.635250 16 1 0 -0.051145 2.753844 0.336065 17 6 0 -0.765042 -1.011877 0.865990 18 1 0 -0.930169 -2.101297 0.899680 19 1 0 -1.086320 -0.647601 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417893 1.400897 0.000000 4 C 2.796017 2.435088 1.411710 0.000000 5 C 2.425687 2.810335 2.433524 1.398011 0.000000 6 C 1.399440 2.426502 2.797553 2.417975 1.398290 7 H 1.089572 2.156001 3.404896 3.885354 3.411114 8 H 2.159119 1.088060 2.163528 3.423388 3.898295 9 H 3.412276 3.899470 3.422902 2.161844 1.089165 10 H 2.159389 3.410828 3.886044 3.404335 2.158032 11 O 4.792631 4.127410 2.871076 2.376575 3.440883 12 S 4.687264 3.684713 2.638435 3.010603 4.210675 13 O 6.024782 4.889935 3.844403 4.290424 5.576004 14 C 4.286840 3.777272 2.481918 1.503621 2.547082 15 H 4.889491 4.206400 2.850901 2.189841 3.323000 16 H 4.863172 4.613272 3.438230 2.198384 2.711325 17 C 3.783918 2.521205 1.480096 2.472664 3.761514 18 H 4.070742 2.686971 2.180006 3.432214 4.603508 19 H 4.514732 3.300997 2.169868 2.837291 4.187105 6 7 8 9 10 6 C 0.000000 7 H 2.159441 0.000000 8 H 3.412298 2.484133 0.000000 9 H 2.160220 4.309289 4.987388 0.000000 10 H 1.088779 2.484404 4.308371 2.485913 0.000000 11 O 4.516262 5.820680 4.833404 3.758800 5.412433 12 S 4.904395 5.582064 4.036922 4.862912 5.902235 13 O 6.316091 6.887155 5.047181 6.180559 7.334206 14 C 3.809960 5.373737 4.641986 2.783740 4.691554 15 H 4.539898 5.968400 4.951303 3.568705 5.455247 16 H 4.089751 5.931620 5.563114 2.496174 4.783224 17 C 4.267475 4.665073 2.758157 4.630880 5.353797 18 H 4.851947 4.763809 2.465652 5.557284 5.920886 19 H 4.868527 5.429538 3.545950 4.936975 5.946730 11 12 13 14 15 11 O 0.000000 12 S 1.700661 0.000000 13 O 2.657561 1.456952 0.000000 14 C 1.437309 2.725367 3.724492 0.000000 15 H 2.086681 3.086603 3.744166 1.105338 0.000000 16 H 1.998365 3.591162 4.547835 1.107808 1.802545 17 C 2.696869 1.853618 2.639334 2.770790 2.790693 18 H 3.678009 2.451378 2.918714 3.871229 3.850154 19 H 2.966122 2.474989 2.854470 2.785087 2.364154 16 17 18 19 16 H 0.000000 17 C 3.869253 0.000000 18 H 4.966160 1.102379 0.000000 19 H 3.867880 1.105359 1.748642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126853 0.7347673 0.6062480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142321814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728451745238E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-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 0.001458662 0.000088588 0.001663263 2 6 0.000619415 -0.000282042 -0.000680775 3 6 -0.000016508 -0.000587027 -0.001850560 4 6 -0.000816089 -0.000416246 -0.002118904 5 6 -0.000341139 -0.000139809 -0.000487658 6 6 0.000998882 0.000203617 0.001964585 7 1 0.000188420 0.000045859 0.000293429 8 1 0.000062348 -0.000027906 -0.000083764 9 1 -0.000057090 -0.000007435 -0.000055778 10 1 0.000121799 0.000042985 0.000355211 11 8 -0.003227310 0.000538909 0.001464214 12 16 0.000668757 -0.001915891 0.000150160 13 8 0.000161588 0.004342980 0.002327278 14 6 -0.000493313 -0.000090322 -0.001293185 15 1 0.000116883 0.000041670 -0.000069610 16 1 -0.000033889 -0.000028624 -0.000163938 17 6 0.000420319 -0.001471134 -0.001191046 18 1 0.000072861 -0.000128218 -0.000164774 19 1 0.000095403 -0.000209953 -0.000058146 ------------------------------------------------------------------- Cartesian Forces: Max 0.004342980 RMS 0.001089152 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005372036 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.91645 # 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 2.815108 -1.114785 -0.369899 2 6 0 1.596758 -1.554280 0.153028 3 6 0 0.616760 -0.617369 0.504790 4 6 0 0.881890 0.763419 0.377158 5 6 0 2.123091 1.194651 -0.099566 6 6 0 3.078853 0.253657 -0.495363 7 1 0 3.562391 -1.842401 -0.685020 8 1 0 1.401514 -2.618972 0.263587 9 1 0 2.334738 2.258978 -0.193355 10 1 0 4.029285 0.587466 -0.908614 11 8 0 -1.317540 1.347692 -0.320932 12 16 0 -1.802687 -0.276215 -0.479895 13 8 0 -3.181397 -0.503033 -0.066499 14 6 0 -0.272732 1.701087 0.598787 15 1 0 -0.664194 1.671296 1.632376 16 1 0 -0.053000 2.752151 0.325506 17 6 0 -0.762748 -1.019525 0.859133 18 1 0 -0.925655 -2.109507 0.888617 19 1 0 -1.080408 -0.660639 1.855383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417692 1.400691 0.000000 4 C 2.796976 2.435775 1.411793 0.000000 5 C 2.425998 2.810241 2.432632 1.397786 0.000000 6 C 1.399263 2.426036 2.796585 2.418221 1.398430 7 H 1.089568 2.156166 3.404863 3.886335 3.411456 8 H 2.159197 1.088077 2.163431 3.423956 3.898240 9 H 3.412361 3.899428 3.422313 2.161701 1.089212 10 H 2.159190 3.410476 3.885185 3.404448 2.157964 11 O 4.810922 4.139954 2.878333 2.380378 3.451139 12 S 4.694606 3.686498 2.634334 3.003719 4.209493 13 O 6.035260 4.897355 3.842583 4.279140 5.569634 14 C 4.289784 3.780359 2.485009 1.503826 2.546398 15 H 4.886399 4.207697 2.854870 2.188650 3.315987 16 H 4.864446 4.614846 3.440115 2.198123 2.709587 17 C 3.784263 2.520281 1.479977 2.473059 3.761614 18 H 4.070214 2.685505 2.180102 3.432566 4.603131 19 H 4.509232 3.296032 2.169414 2.839666 4.186446 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411960 2.484413 0.000000 9 H 2.160146 4.309313 4.987395 0.000000 10 H 1.088819 2.484399 4.308188 2.485365 0.000000 11 O 4.533829 5.841488 4.844517 3.766411 5.432481 12 S 4.910237 5.592770 4.038339 4.860823 5.911146 13 O 6.320382 6.903271 5.058580 6.170296 7.341137 14 C 3.811212 5.377047 4.645253 2.781660 4.692522 15 H 4.532920 5.964931 4.954506 3.559811 5.446105 16 H 4.089596 5.933138 5.564927 2.492735 4.782674 17 C 4.267733 4.665657 2.756254 4.631493 5.354524 18 H 4.851394 4.763427 2.462912 5.557381 5.920738 19 H 4.864298 5.422711 3.539608 4.938088 5.941920 11 12 13 14 15 11 O 0.000000 12 S 1.702267 0.000000 13 O 2.638917 1.457115 0.000000 14 C 1.436104 2.722873 3.709593 0.000000 15 H 2.084945 3.090413 3.734997 1.105639 0.000000 16 H 1.997361 3.589022 4.531751 1.108016 1.802697 17 C 2.702603 1.851210 2.640724 2.776621 2.801452 18 H 3.683586 2.450095 2.929399 3.876975 3.862124 19 H 2.970854 2.474467 2.851776 2.794481 2.379261 16 17 18 19 16 H 0.000000 17 C 3.874795 0.000000 18 H 4.971352 1.102483 0.000000 19 H 3.878559 1.105541 1.748658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207549 0.7339490 0.6050052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926678206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734019894460E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001425609 0.000140654 0.001535856 2 6 0.000721994 -0.000211202 -0.000540246 3 6 0.000076657 -0.000548089 -0.001605247 4 6 -0.000553377 -0.000408444 -0.001782272 5 6 -0.000187029 -0.000124027 -0.000453286 6 6 0.000990565 0.000252769 0.001725368 7 1 0.000172703 0.000049920 0.000268499 8 1 0.000073930 -0.000021712 -0.000071097 9 1 -0.000048050 -0.000007195 -0.000058604 10 1 0.000105853 0.000045056 0.000310757 11 8 -0.002481603 0.000261582 0.001128225 12 16 -0.000396448 -0.001265704 0.000170446 13 8 -0.000158637 0.003533614 0.002094721 14 6 -0.000324551 -0.000191722 -0.001109752 15 1 0.000103053 0.000021670 -0.000066609 16 1 -0.000025381 -0.000033722 -0.000137737 17 6 0.000359942 -0.001211177 -0.001183555 18 1 0.000059213 -0.000103368 -0.000161084 19 1 0.000085557 -0.000178903 -0.000064384 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533614 RMS 0.000907942 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006384228 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 6.18534 # 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 2.824603 -1.113657 -0.360017 2 6 0 1.601580 -1.555652 0.149929 3 6 0 0.617316 -0.620764 0.494649 4 6 0 0.878759 0.760707 0.366202 5 6 0 2.122124 1.194182 -0.102307 6 6 0 3.085536 0.255260 -0.484573 7 1 0 3.577583 -1.839611 -0.665251 8 1 0 1.407516 -2.620770 0.258589 9 1 0 2.331244 2.258905 -0.197762 10 1 0 4.039950 0.591387 -0.886679 11 8 0 -1.328468 1.348539 -0.316229 12 16 0 -1.804517 -0.278696 -0.479494 13 8 0 -3.183269 -0.487212 -0.056205 14 6 0 -0.274266 1.699579 0.591933 15 1 0 -0.656960 1.672526 1.629166 16 1 0 -0.054446 2.749928 0.315241 17 6 0 -0.760483 -1.026954 0.851079 18 1 0 -0.921345 -2.117444 0.875730 19 1 0 -1.074249 -0.673880 1.850848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417750 1.400580 0.000000 4 C 2.797668 2.436137 1.411847 0.000000 5 C 2.426110 2.810013 2.432042 1.397626 0.000000 6 C 1.399118 2.425721 2.796141 2.418504 1.398522 7 H 1.089567 2.156325 3.405016 3.887056 3.411622 8 H 2.159213 1.088092 2.163370 3.424260 3.898047 9 H 3.412316 3.899249 3.421911 2.161566 1.089256 10 H 2.159077 3.410276 3.884816 3.404630 2.157928 11 O 4.828283 4.151724 2.884744 2.383927 3.460661 12 S 4.705336 3.691651 2.632725 2.999255 4.210718 13 O 6.048079 4.907019 3.842619 4.270339 5.565645 14 C 4.292259 3.782948 2.487644 1.503961 2.545600 15 H 4.882719 4.208358 2.858336 2.187447 3.309097 16 H 4.865406 4.616034 3.441658 2.197832 2.707794 17 C 3.785118 2.520015 1.479988 2.473450 3.761890 18 H 4.070231 2.684687 2.180080 3.432746 4.602838 19 H 4.503596 3.291004 2.168754 2.841911 4.185842 6 7 8 9 10 6 C 0.000000 7 H 2.159453 0.000000 8 H 3.411684 2.484527 0.000000 9 H 2.160049 4.309263 4.987260 0.000000 10 H 1.088841 2.484465 4.308050 2.484934 0.000000 11 O 4.550498 5.861352 4.855043 3.773101 5.451477 12 S 4.919122 5.606956 4.043172 4.860382 5.922891 13 O 6.327139 6.921636 5.072128 6.162066 7.350371 14 C 3.812243 5.379881 4.648110 2.779415 4.693276 15 H 4.525795 5.960772 4.957110 3.551179 5.436846 16 H 4.089323 5.934380 5.566412 2.489135 4.782048 17 C 4.268478 4.666742 2.755271 4.632032 5.355650 18 H 4.851313 4.763629 2.461259 5.557351 5.921004 19 H 4.860176 5.415646 3.533388 4.939172 5.937170 11 12 13 14 15 11 O 0.000000 12 S 1.703283 0.000000 13 O 2.622572 1.457261 0.000000 14 C 1.435036 2.720882 3.696544 0.000000 15 H 2.083376 3.093639 3.726551 1.105911 0.000000 16 H 1.996441 3.587048 4.517364 1.108201 1.802836 17 C 2.707062 1.849412 2.642797 2.781645 2.811286 18 H 3.687757 2.449004 2.939806 3.881870 3.873168 19 H 2.975069 2.473855 2.849502 2.803240 2.393511 16 17 18 19 16 H 0.000000 17 C 3.879491 0.000000 18 H 4.975637 1.102565 0.000000 19 H 3.888515 1.105734 1.748745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298777 0.7325200 0.6033905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0492560752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738770941580E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-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 0.001345912 0.000170908 0.001420936 2 6 0.000759923 -0.000148753 -0.000415047 3 6 0.000123182 -0.000494378 -0.001430024 4 6 -0.000349049 -0.000379640 -0.001502406 5 6 -0.000054372 -0.000104448 -0.000381837 6 6 0.000946623 0.000276154 0.001506448 7 1 0.000154026 0.000052203 0.000247322 8 1 0.000079120 -0.000015941 -0.000056184 9 1 -0.000036103 -0.000006738 -0.000051432 10 1 0.000090872 0.000044373 0.000268198 11 8 -0.001829691 0.000091792 0.000798846 12 16 -0.001161467 -0.000751748 0.000198096 13 8 -0.000377020 0.002787039 0.001947066 14 6 -0.000184532 -0.000240780 -0.000947208 15 1 0.000089074 0.000006867 -0.000061862 16 1 -0.000017015 -0.000033921 -0.000113570 17 6 0.000295755 -0.001010143 -0.001193474 18 1 0.000048114 -0.000083348 -0.000162862 19 1 0.000076647 -0.000159499 -0.000071004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787039 RMS 0.000775869 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007335765 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.45418 # 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 2.834816 -1.112196 -0.349517 2 6 0 1.607219 -1.556822 0.147225 3 6 0 0.618177 -0.624201 0.484180 4 6 0 0.876494 0.757863 0.355571 5 6 0 2.121913 1.193804 -0.104833 6 6 0 3.092830 0.257192 -0.473712 7 1 0 3.593521 -1.836450 -0.644440 8 1 0 1.414624 -2.622397 0.254126 9 1 0 2.328323 2.258946 -0.201938 10 1 0 4.050897 0.595682 -0.865018 11 8 0 -1.337631 1.348743 -0.312635 12 16 0 -1.808465 -0.280239 -0.478984 13 8 0 -3.186332 -0.473010 -0.044992 14 6 0 -0.275123 1.697623 0.585172 15 1 0 -0.649835 1.672777 1.625621 16 1 0 -0.055400 2.747390 0.305574 17 6 0 -0.758337 -1.034154 0.841715 18 1 0 -0.917266 -2.125124 0.860653 19 1 0 -1.068012 -0.687626 1.845269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417991 1.400545 0.000000 4 C 2.798088 2.436213 1.411868 0.000000 5 C 2.426053 2.809695 2.431728 1.397528 0.000000 6 C 1.399006 2.425541 2.796126 2.418786 1.398568 7 H 1.089567 2.156460 3.405291 3.887508 3.411634 8 H 2.159176 1.088105 2.163341 3.424330 3.897756 9 H 3.412171 3.898973 3.421680 2.161451 1.089294 10 H 2.159037 3.410201 3.884845 3.404846 2.157918 11 O 4.844264 4.162441 2.890087 2.387045 3.469241 12 S 4.719002 3.699824 2.633360 2.997190 4.214341 13 O 6.062633 4.918306 3.844108 4.264042 5.564110 14 C 4.294234 3.785026 2.489789 1.504024 2.544744 15 H 4.878528 4.208356 2.861267 2.186270 3.302495 16 H 4.866097 4.616884 3.442852 2.197531 2.706059 17 C 3.786275 2.520189 1.480095 2.473931 3.762391 18 H 4.070462 2.684208 2.179928 3.432827 4.602614 19 H 4.497712 3.285683 2.167906 2.844247 4.185486 6 7 8 9 10 6 C 0.000000 7 H 2.159439 0.000000 8 H 3.411474 2.484497 0.000000 9 H 2.159942 4.309153 4.987018 0.000000 10 H 1.088847 2.484576 4.307953 2.484629 0.000000 11 O 4.565787 5.879779 4.864779 3.778881 5.468863 12 S 4.930675 5.624111 4.051106 4.861814 5.937035 13 O 6.335998 6.941521 5.087056 6.156268 7.361524 14 C 3.813028 5.382195 4.650528 2.777150 4.693802 15 H 4.518697 5.955999 4.958983 3.543020 5.427734 16 H 4.088976 5.935380 5.567606 2.485615 4.781402 17 C 4.269591 4.668083 2.754912 4.632622 5.357055 18 H 4.851477 4.764015 2.460258 5.557249 5.921433 19 H 4.856228 5.408173 3.526834 4.940489 5.932601 11 12 13 14 15 11 O 0.000000 12 S 1.703801 0.000000 13 O 2.609236 1.457404 0.000000 14 C 1.434119 2.719467 3.685633 0.000000 15 H 2.082041 3.096136 3.718758 1.106146 0.000000 16 H 1.995623 3.585429 4.505175 1.108361 1.802962 17 C 2.710406 1.848081 2.645050 2.786021 2.820240 18 H 3.690672 2.447951 2.949294 3.886081 3.883393 19 H 2.979268 2.473133 2.847179 2.811748 2.407201 16 17 18 19 16 H 0.000000 17 C 3.883509 0.000000 18 H 4.979188 1.102648 0.000000 19 H 3.898124 1.105939 1.748883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397159 0.7305886 0.6014650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9865950095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742892889684E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001236582 0.000180715 0.001307992 2 6 0.000749126 -0.000098264 -0.000317062 3 6 0.000144317 -0.000434032 -0.001288720 4 6 -0.000199569 -0.000338570 -0.001267189 5 6 0.000047736 -0.000085613 -0.000292832 6 6 0.000883270 0.000277081 0.001322547 7 1 0.000134232 0.000052318 0.000226793 8 1 0.000078519 -0.000011081 -0.000043439 9 1 -0.000024262 -0.000005891 -0.000039960 10 1 0.000078426 0.000041754 0.000231188 11 8 -0.001308024 -0.000004178 0.000493901 12 16 -0.001652546 -0.000361655 0.000203712 13 8 -0.000494186 0.002148380 0.001871920 14 6 -0.000084292 -0.000256368 -0.000813450 15 1 0.000074475 -0.000003461 -0.000056200 16 1 -0.000010293 -0.000031279 -0.000093119 17 6 0.000238860 -0.000855974 -0.001202175 18 1 0.000039680 -0.000066595 -0.000166270 19 1 0.000067950 -0.000147287 -0.000077636 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148380 RMS 0.000684355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008112177 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 6.72304 # 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 2.845334 -1.110515 -0.338661 2 6 0 1.613338 -1.557782 0.144890 3 6 0 0.619236 -0.627535 0.473513 4 6 0 0.875008 0.755038 0.345456 5 6 0 2.122437 1.193527 -0.106889 6 6 0 3.100470 0.259326 -0.462888 7 1 0 3.609619 -1.833083 -0.623117 8 1 0 1.422363 -2.623817 0.250210 9 1 0 2.326183 2.259085 -0.205387 10 1 0 4.061853 0.600130 -0.843902 11 8 0 -1.344961 1.348496 -0.310419 12 16 0 -1.814179 -0.280890 -0.478434 13 8 0 -3.190197 -0.460724 -0.032670 14 6 0 -0.275427 1.695389 0.578560 15 1 0 -0.643192 1.672159 1.621728 16 1 0 -0.055910 2.744728 0.296667 17 6 0 -0.756351 -1.041096 0.831111 18 1 0 -0.913426 -2.132526 0.843368 19 1 0 -1.061922 -0.701976 1.838680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418348 1.400569 0.000000 4 C 2.798302 2.436083 1.411852 0.000000 5 C 2.425883 2.809320 2.431614 1.397487 0.000000 6 C 1.398925 2.425456 2.796407 2.419056 1.398576 7 H 1.089565 2.156563 3.405633 3.887751 3.411535 8 H 2.159097 1.088115 2.163336 3.424228 3.897402 9 H 3.411962 3.898630 3.421570 2.161364 1.089324 10 H 2.159050 3.410208 3.885146 3.405078 2.157925 11 O 4.858611 4.171965 2.894359 2.389692 3.476822 12 S 4.734857 3.710372 2.635882 2.997277 4.220059 13 O 6.078116 4.930418 3.846535 4.259923 5.564723 14 C 4.295759 3.786638 2.491472 1.504027 2.543907 15 H 4.874034 4.207790 2.863688 2.185156 3.296348 16 H 4.866596 4.617469 3.443726 2.197237 2.704492 17 C 3.787522 2.520574 1.480253 2.474528 3.763085 18 H 4.070623 2.683792 2.179643 3.432847 4.602400 19 H 4.491589 3.279992 2.166913 2.846806 4.185489 6 7 8 9 10 6 C 0.000000 7 H 2.159417 0.000000 8 H 3.411314 2.484362 0.000000 9 H 2.159829 4.309007 4.986701 0.000000 10 H 1.088842 2.484711 4.307880 2.484428 0.000000 11 O 4.579453 5.896447 4.873567 3.783847 5.484368 12 S 4.944274 5.643387 4.061457 4.865041 5.952942 13 O 6.346341 6.962004 5.102421 6.152856 7.373991 14 C 3.813603 5.384025 4.652510 2.775014 4.694144 15 H 4.511842 5.950836 4.960140 3.535536 5.419043 16 H 4.088628 5.936199 5.568548 2.482392 4.780812 17 C 4.270901 4.669446 2.754859 4.633307 5.358581 18 H 4.851661 4.764261 2.459494 5.557085 5.921798 19 H 4.852507 5.400292 3.519713 4.942200 5.928305 11 12 13 14 15 11 O 0.000000 12 S 1.703906 0.000000 13 O 2.599099 1.457557 0.000000 14 C 1.433360 2.718579 3.676725 0.000000 15 H 2.080969 3.097789 3.711261 1.106341 0.000000 16 H 1.994911 3.584223 4.495235 1.108496 1.803078 17 C 2.712877 1.847112 2.646990 2.789878 2.828362 18 H 3.692555 2.446850 2.957373 3.889743 3.892878 19 H 2.983818 2.472291 2.844241 2.820255 2.420521 16 17 18 19 16 H 0.000000 17 C 3.886992 0.000000 18 H 4.982150 1.102743 0.000000 19 H 3.907637 1.106151 1.749048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498918 0.7283083 0.5993269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9096878372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746543771536E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-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 0.001113458 0.000176816 0.001194136 2 6 0.000706141 -0.000060792 -0.000249268 3 6 0.000150561 -0.000374682 -0.001166105 4 6 -0.000097740 -0.000293966 -0.001070446 5 6 0.000117381 -0.000068829 -0.000199689 6 6 0.000811565 0.000263708 0.001177107 7 1 0.000115376 0.000050343 0.000205821 8 1 0.000073891 -0.000007354 -0.000034534 9 1 -0.000014257 -0.000004707 -0.000027406 10 1 0.000068502 0.000038136 0.000201281 11 8 -0.000916615 -0.000055976 0.000226199 12 16 -0.001920090 -0.000085150 0.000186968 13 8 -0.000524783 0.001641237 0.001843826 14 6 -0.000022791 -0.000252368 -0.000709788 15 1 0.000059813 -0.000010119 -0.000050611 16 1 -0.000005593 -0.000027464 -0.000076846 17 6 0.000192190 -0.000737827 -0.001198789 18 1 0.000033487 -0.000052275 -0.000168417 19 1 0.000059505 -0.000138731 -0.000083441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920090 RMS 0.000620758 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008700908 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 6.99198 # 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 2.855785 -1.108720 -0.327738 2 6 0 1.619617 -1.558552 0.142814 3 6 0 0.620407 -0.630672 0.462816 4 6 0 0.874140 0.752340 0.335991 5 6 0 2.123584 1.193348 -0.108298 6 6 0 3.108214 0.261553 -0.452129 7 1 0 3.625366 -1.829648 -0.601871 8 1 0 1.430271 -2.625032 0.246659 9 1 0 2.324860 2.259307 -0.207789 10 1 0 4.072615 0.604570 -0.823373 11 8 0 -1.350606 1.347942 -0.309711 12 16 0 -1.821192 -0.280791 -0.477920 13 8 0 -3.194421 -0.450306 -0.019142 14 6 0 -0.275370 1.693019 0.572090 15 1 0 -0.637354 1.670844 1.617468 16 1 0 -0.056096 2.742075 0.288524 17 6 0 -0.754536 -1.047772 0.819474 18 1 0 -0.909813 -2.139631 0.824153 19 1 0 -1.056169 -0.716880 1.831195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418764 1.400637 0.000000 4 C 2.798393 2.435832 1.411803 0.000000 5 C 2.425653 2.808914 2.431617 1.397494 0.000000 6 C 1.398872 2.425420 2.796850 2.419317 1.398556 7 H 1.089559 2.156635 3.406006 3.887865 3.411373 8 H 2.158987 1.088124 2.163348 3.424019 3.897012 9 H 3.411726 3.898248 3.421527 2.161303 1.089347 10 H 2.159095 3.410251 3.885595 3.405320 2.157943 11 O 4.871268 4.180277 2.897690 2.391896 3.483455 12 S 4.752066 3.722519 2.639849 2.999104 4.227406 13 O 6.093746 4.942611 3.849380 4.257425 5.566931 14 C 4.296926 3.787872 2.492769 1.503992 2.543143 15 H 4.869479 4.206842 2.865687 2.184135 3.290752 16 H 4.866976 4.617861 3.444337 2.196961 2.703151 17 C 3.788698 2.520985 1.480421 2.475226 3.763901 18 H 4.070548 2.683262 2.179242 3.432825 4.602142 19 H 4.485300 3.273969 2.165826 2.849620 4.185861 6 7 8 9 10 6 C 0.000000 7 H 2.159396 0.000000 8 H 3.411183 2.484166 0.000000 9 H 2.159714 4.308847 4.986339 0.000000 10 H 1.088831 2.484856 4.307816 2.484300 0.000000 11 O 4.591470 5.911238 4.881326 3.788143 5.497980 12 S 4.959218 5.663860 4.073388 4.869785 5.969938 13 O 6.357470 6.982238 5.117407 6.151426 7.387108 14 C 3.814022 5.385453 4.654104 2.773101 4.694360 15 H 4.505398 5.945560 4.960719 3.528818 5.410957 16 H 4.088327 5.936886 5.569280 2.479585 4.780324 17 C 4.272252 4.670663 2.754858 4.634082 5.360090 18 H 4.851713 4.764188 2.458680 5.556857 5.921957 19 H 4.849019 5.392108 3.512005 4.944340 5.924305 11 12 13 14 15 11 O 0.000000 12 S 1.703678 0.000000 13 O 2.591868 1.457728 0.000000 14 C 1.432754 2.718090 3.669367 0.000000 15 H 2.080148 3.098549 3.703561 1.106498 0.000000 16 H 1.994304 3.583395 4.487208 1.108607 1.803188 17 C 2.714738 1.846414 2.648261 2.793337 2.835736 18 H 3.693658 2.445667 2.963849 3.892975 3.901705 19 H 2.988923 2.471325 2.840235 2.828888 2.433580 16 17 18 19 16 H 0.000000 17 C 3.890072 0.000000 18 H 4.984654 1.102855 0.000000 19 H 3.917186 1.106369 1.749221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600902 0.7258392 0.5970842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8246919470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749839841036E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-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 0.000988761 0.000166403 0.001081085 2 6 0.000646002 -0.000034783 -0.000208729 3 6 0.000147344 -0.000321063 -0.001057164 4 6 -0.000033083 -0.000251815 -0.000906999 5 6 0.000158930 -0.000053988 -0.000110449 6 6 0.000738250 0.000244612 0.001065297 7 1 0.000098695 0.000046863 0.000184705 8 1 0.000067150 -0.000004707 -0.000029478 9 1 -0.000006655 -0.000003358 -0.000015296 10 1 0.000060321 0.000034304 0.000178181 11 8 -0.000632723 -0.000085751 0.000000643 12 16 -0.002027033 0.000093567 0.000160302 13 8 -0.000493381 0.001264328 0.001835245 14 6 0.000008258 -0.000238341 -0.000632426 15 1 0.000045925 -0.000013965 -0.000045914 16 1 -0.000002699 -0.000023588 -0.000064444 17 6 0.000155233 -0.000646879 -0.001179031 18 1 0.000028994 -0.000040160 -0.000167902 19 1 0.000051711 -0.000131678 -0.000087626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027033 RMS 0.000573572 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009187371 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26102 # 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 2.865912 -1.106879 -0.316987 2 6 0 1.625814 -1.559164 0.140847 3 6 0 0.621622 -0.633580 0.452216 4 6 0 0.873717 0.749823 0.327232 5 6 0 2.125202 1.193265 -0.108955 6 6 0 3.115882 0.263812 -0.441409 7 1 0 3.640422 -1.826224 -0.581177 8 1 0 1.438006 -2.626068 0.243207 9 1 0 2.324275 2.259606 -0.208967 10 1 0 4.083061 0.608927 -0.803321 11 8 0 -1.354807 1.347156 -0.310520 12 16 0 -1.829059 -0.280136 -0.477479 13 8 0 -3.198628 -0.441454 -0.004422 14 6 0 -0.275140 1.690609 0.565719 15 1 0 -0.632533 1.669023 1.612820 16 1 0 -0.056097 2.739504 0.281032 17 6 0 -0.752879 -1.054201 0.807062 18 1 0 -0.906400 -2.146440 0.803430 19 1 0 -1.050845 -0.732219 1.822979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419199 1.400735 0.000000 4 C 2.798428 2.435531 1.411728 0.000000 5 C 2.425405 2.808496 2.431671 1.397539 0.000000 6 C 1.398841 2.425399 2.797357 2.419570 1.398519 7 H 1.089550 2.156684 3.406385 3.887915 3.411187 8 H 2.158858 1.088133 2.163371 3.423758 3.896608 9 H 3.411489 3.897848 3.421507 2.161266 1.089365 10 H 2.159158 3.410298 3.886098 3.405568 2.157964 11 O 4.882294 4.187425 2.900233 2.393711 3.489237 12 S 4.769907 3.735557 2.644824 3.002228 4.235906 13 O 6.108939 4.954354 3.852239 4.255952 5.570134 14 C 4.297827 3.788821 2.493776 1.503937 2.542475 15 H 4.865070 4.205713 2.867383 2.183221 3.285720 16 H 4.867281 4.618119 3.444750 2.196706 2.702038 17 C 3.789711 2.521311 1.480571 2.475996 3.764776 18 H 4.070179 2.682539 2.178749 3.432771 4.601813 19 H 4.478930 3.267707 2.164686 2.852656 4.186542 6 7 8 9 10 6 C 0.000000 7 H 2.159381 0.000000 8 H 3.411065 2.483948 0.000000 9 H 2.159598 4.308688 4.985954 0.000000 10 H 1.088817 2.485002 4.307752 2.484216 0.000000 11 O 4.601937 5.924180 4.888039 3.791902 5.509832 12 S 4.974899 5.684749 4.086135 4.875712 5.987468 13 O 6.368782 7.001632 5.131494 6.151424 7.400307 14 C 3.814326 5.386568 4.655382 2.771435 4.694489 15 H 4.499454 5.940414 4.960925 3.522841 5.403552 16 H 4.088083 5.937468 5.569842 2.477210 4.779938 17 C 4.273540 4.671651 2.754755 4.634923 5.361497 18 H 4.851565 4.763745 2.457668 5.556568 5.921860 19 H 4.845734 5.383754 3.503815 4.946843 5.920568 11 12 13 14 15 11 O 0.000000 12 S 1.703194 0.000000 13 O 2.586986 1.457918 0.000000 14 C 1.432283 2.717860 3.662996 0.000000 15 H 2.079547 3.098427 3.695190 1.106624 0.000000 16 H 1.993795 3.582871 4.480567 1.108697 1.803294 17 C 2.716215 1.845910 2.648708 2.796509 2.842477 18 H 3.694207 2.444405 2.968824 3.895887 3.909970 19 H 2.994664 2.470244 2.834945 2.837696 2.446449 16 17 18 19 16 H 0.000000 17 C 3.892867 0.000000 18 H 4.986819 1.102981 0.000000 19 H 3.926830 1.106591 1.749389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701050 0.7233134 0.5948278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7372602400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752858852641E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-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 0.000870309 0.000154570 0.000971610 2 6 0.000580013 -0.000017314 -0.000189507 3 6 0.000138309 -0.000275053 -0.000960153 4 6 0.000005557 -0.000214872 -0.000771179 5 6 0.000179368 -0.000040638 -0.000029144 6 6 0.000667285 0.000225508 0.000979045 7 1 0.000084484 0.000042667 0.000164177 8 1 0.000059769 -0.000002908 -0.000027514 9 1 -0.000001318 -0.000002026 -0.000004246 10 1 0.000053188 0.000030746 0.000160593 11 8 -0.000427771 -0.000107054 -0.000184431 12 16 -0.002031129 0.000194832 0.000135764 13 8 -0.000426092 0.000999323 0.001825914 14 6 0.000018826 -0.000220397 -0.000575268 15 1 0.000033399 -0.000015813 -0.000042420 16 1 -0.000001194 -0.000020199 -0.000055231 17 6 0.000126360 -0.000576078 -0.001143553 18 1 0.000025722 -0.000030183 -0.000164587 19 1 0.000044914 -0.000125113 -0.000089871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031129 RMS 0.000535342 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009667413 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 7.53014 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875564 -1.105020 -0.306580 2 6 0 1.631776 -1.559647 0.138838 3 6 0 0.622831 -0.636262 0.441791 4 6 0 0.873588 0.747499 0.319180 5 6 0 2.127150 1.193278 -0.108811 6 6 0 3.123357 0.266082 -0.430680 7 1 0 3.654614 -1.822839 -0.561361 8 1 0 1.445363 -2.626957 0.239582 9 1 0 2.324298 2.259989 -0.208842 10 1 0 4.093130 0.613194 -0.783589 11 8 0 -1.357800 1.346154 -0.312792 12 16 0 -1.837433 -0.279124 -0.477113 13 8 0 -3.202563 -0.433763 0.011391 14 6 0 -0.274885 1.688214 0.559388 15 1 0 -0.628834 1.666865 1.607767 16 1 0 -0.056027 2.737042 0.274034 17 6 0 -0.751362 -1.060421 0.794123 18 1 0 -0.903146 -2.152974 0.781634 19 1 0 -1.045961 -0.747870 1.814206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419628 1.400853 0.000000 4 C 2.798447 2.435219 1.411633 0.000000 5 C 2.425162 2.808081 2.431740 1.397610 0.000000 6 C 1.398829 2.425376 2.797868 2.419816 1.398471 7 H 1.089539 2.156715 3.406756 3.887942 3.410999 8 H 2.158718 1.088141 2.163403 3.423480 3.896204 9 H 3.411265 3.897445 3.421489 2.161248 1.089378 10 H 2.159227 3.410332 3.886602 3.405816 2.157985 11 O 4.891796 4.193473 2.902115 2.395176 3.494260 12 S 4.787852 3.748940 2.650440 3.006272 4.245178 13 O 6.123342 4.965349 3.854852 4.255011 5.573827 14 C 4.298533 3.789567 2.494577 1.503873 2.541893 15 H 4.860955 4.204580 2.868896 2.182422 3.281215 16 H 4.867523 4.618278 3.445022 2.196476 2.701118 17 C 3.790532 2.521502 1.480694 2.476814 3.765671 18 H 4.069529 2.681614 2.178190 3.432694 4.601412 19 H 4.472544 3.261306 2.163526 2.855853 4.187443 6 7 8 9 10 6 C 0.000000 7 H 2.159376 0.000000 8 H 3.410951 2.483728 0.000000 9 H 2.159484 4.308537 4.985564 0.000000 10 H 1.088802 2.485143 4.307682 2.484156 0.000000 11 O 4.610989 5.935368 4.893716 3.795227 5.520101 12 S 4.990876 5.705501 4.099113 4.882527 6.005142 13 O 6.379849 7.019861 5.144452 6.152316 7.413180 14 C 3.814543 5.387442 4.656418 2.769992 4.694551 15 H 4.494040 5.935577 4.960961 3.517507 5.396828 16 H 4.087878 5.937950 5.570264 2.475216 4.779623 17 C 4.274716 4.672391 2.754479 4.635811 5.362766 18 H 4.851213 4.762961 2.456415 5.556229 5.921518 19 H 4.842605 5.375340 3.495297 4.949604 5.917034 11 12 13 14 15 11 O 0.000000 12 S 1.702521 0.000000 13 O 2.583863 1.458125 0.000000 14 C 1.431925 2.717777 3.657101 0.000000 15 H 2.079133 3.097469 3.685802 1.106723 0.000000 16 H 1.993376 3.582581 4.474782 1.108768 1.803395 17 C 2.717467 1.845540 2.648349 2.799486 2.848705 18 H 3.694371 2.443083 2.972588 3.898568 3.917770 19 H 3.001049 2.469067 2.828380 2.846688 2.459178 16 17 18 19 16 H 0.000000 17 C 3.895473 0.000000 18 H 4.988740 1.103117 0.000000 19 H 3.936587 1.106818 1.749548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798277 0.7208213 0.5926220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6516241692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755651330585E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-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 0.000762101 0.000143927 0.000867895 2 6 0.000515331 -0.000005577 -0.000185097 3 6 0.000126225 -0.000236531 -0.000873812 4 6 0.000027364 -0.000183737 -0.000657488 5 6 0.000185502 -0.000028482 0.000042681 6 6 0.000600865 0.000209022 0.000910638 7 1 0.000072551 0.000038378 0.000144828 8 1 0.000052644 -0.000001665 -0.000027692 9 1 0.000002178 -0.000000829 0.000005548 10 1 0.000046726 0.000027659 0.000147038 11 8 -0.000277615 -0.000126641 -0.000333877 12 16 -0.001975546 0.000239562 0.000119757 13 8 -0.000343731 0.000821607 0.001805361 14 6 0.000017235 -0.000202103 -0.000532307 15 1 0.000022461 -0.000016357 -0.000040038 16 1 -0.000000647 -0.000017445 -0.000048445 17 6 0.000103823 -0.000519950 -0.001095683 18 1 0.000023294 -0.000022159 -0.000158990 19 1 0.000039239 -0.000118681 -0.000090318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975546 RMS 0.000502216 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010201195 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79930 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884672 -1.103148 -0.296630 2 6 0 1.637423 -1.560023 0.136665 3 6 0 0.624001 -0.638743 0.431584 4 6 0 0.873642 0.745358 0.311813 5 6 0 2.129311 1.193392 -0.107855 6 6 0 3.130573 0.268370 -0.419905 7 1 0 3.667877 -1.819491 -0.542623 8 1 0 1.452245 -2.627729 0.235565 9 1 0 2.324797 2.260465 -0.207391 10 1 0 4.102794 0.617397 -0.764036 11 8 0 -1.359781 1.344917 -0.316439 12 16 0 -1.846071 -0.277926 -0.476795 13 8 0 -3.206078 -0.426834 0.028154 14 6 0 -0.274705 1.685858 0.553048 15 1 0 -0.626287 1.664505 1.602303 16 1 0 -0.055974 2.734686 0.267379 17 6 0 -0.749963 -1.066471 0.780873 18 1 0 -0.900010 -2.159264 0.759144 19 1 0 -1.041478 -0.763724 1.805039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420042 1.400985 0.000000 4 C 2.798467 2.434917 1.411524 0.000000 5 C 2.424934 2.807675 2.431804 1.397698 0.000000 6 C 1.398830 2.425343 2.798355 2.420055 1.398416 7 H 1.089527 2.156733 3.407114 3.887963 3.410817 8 H 2.158571 1.088149 2.163441 3.423202 3.895808 9 H 3.411058 3.897049 3.421462 2.161244 1.089388 10 H 2.159296 3.410348 3.887080 3.406060 2.158003 11 O 4.899878 4.198477 2.903418 2.396321 3.498604 12 S 4.805557 3.762291 2.656425 3.010955 4.254945 13 O 6.136785 4.975479 3.857093 4.254247 5.577635 14 C 4.299090 3.790165 2.495234 1.503807 2.541379 15 H 4.857230 4.203577 2.870323 2.181739 3.277180 16 H 4.867697 4.618355 3.445193 2.196267 2.700344 17 C 3.791165 2.521549 1.480787 2.477667 3.766569 18 H 4.068644 2.680510 2.177588 3.432605 4.600954 19 H 4.466193 3.254854 2.162364 2.859150 4.188481 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410838 2.483516 0.000000 9 H 2.159370 4.308397 4.985178 0.000000 10 H 1.088788 2.485276 4.307604 2.484109 0.000000 11 O 4.618759 5.944912 4.898379 3.798189 5.528956 12 S 5.006861 5.725764 4.111924 4.890005 6.022715 13 O 6.390400 7.036799 5.156252 6.153669 7.425469 14 C 3.814686 5.388127 4.657272 2.768728 4.694551 15 H 4.489155 5.931170 4.961002 3.512700 5.390752 16 H 4.087683 5.938324 5.570569 2.473533 4.779339 17 C 4.275772 4.672899 2.754017 4.636736 5.363898 18 H 4.850687 4.761894 2.454933 5.555860 5.920977 19 H 4.839587 5.366953 3.486605 4.952515 5.913643 11 12 13 14 15 11 O 0.000000 12 S 1.701709 0.000000 13 O 2.581988 1.458344 0.000000 14 C 1.431656 2.717759 3.651292 0.000000 15 H 2.078875 3.095732 3.675182 1.106798 0.000000 16 H 1.993042 3.582468 4.469407 1.108824 1.803488 17 C 2.718596 1.845259 2.647305 2.802336 2.854518 18 H 3.694260 2.441722 2.975502 3.901083 3.925182 19 H 3.008048 2.467819 2.820693 2.855849 2.471797 16 17 18 19 16 H 0.000000 17 C 3.897960 0.000000 18 H 4.990489 1.103260 0.000000 19 H 3.946453 1.107047 1.749697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892137 0.7184170 0.5905067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5705170753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758251326183E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000665677 0.000135432 0.000771297 2 6 0.000455592 0.000002533 -0.000189751 3 6 0.000113056 -0.000204616 -0.000796890 4 6 0.000038885 -0.000157884 -0.000561415 5 6 0.000182492 -0.000017382 0.000104823 6 6 0.000540015 0.000195551 0.000854167 7 1 0.000062569 0.000034353 0.000126985 8 1 0.000046214 -0.000000738 -0.000029155 9 1 0.000004282 0.000000165 0.000014059 10 1 0.000040799 0.000025052 0.000136266 11 8 -0.000165114 -0.000146948 -0.000453069 12 16 -0.001888643 0.000246252 0.000113511 13 8 -0.000259556 0.000707443 0.001770649 14 6 0.000009188 -0.000185249 -0.000498823 15 1 0.000013113 -0.000016119 -0.000038514 16 1 -0.000000720 -0.000015292 -0.000043404 17 6 0.000086089 -0.000474443 -0.001039579 18 1 0.000021433 -0.000015799 -0.000151825 19 1 0.000034627 -0.000112312 -0.000089330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888643 RMS 0.000472476 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010800765 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06850 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893217 -1.101257 -0.287206 2 6 0 1.642721 -1.560309 0.134239 3 6 0 0.625113 -0.641048 0.421615 4 6 0 0.873802 0.743382 0.305102 5 6 0 2.131598 1.193610 -0.106098 6 6 0 3.137494 0.270689 -0.409059 7 1 0 3.680213 -1.816165 -0.525078 8 1 0 1.458623 -2.628406 0.230995 9 1 0 2.325652 2.261046 -0.204629 10 1 0 4.112045 0.621572 -0.744561 11 8 0 -1.360900 1.343414 -0.321365 12 16 0 -1.854809 -0.276680 -0.476489 13 8 0 -3.209103 -0.420327 0.045704 14 6 0 -0.274664 1.683547 0.546665 15 1 0 -0.624876 1.662036 1.596434 16 1 0 -0.056001 2.732421 0.260946 17 6 0 -0.748662 -1.072387 0.767483 18 1 0 -0.896957 -2.165337 0.736268 19 1 0 -1.037337 -0.779693 1.795618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420437 1.401126 0.000000 4 C 2.798492 2.434630 1.411407 0.000000 5 C 2.424722 2.807283 2.431861 1.397798 0.000000 6 C 1.398841 2.425299 2.798812 2.420282 1.398355 7 H 1.089514 2.156742 3.407457 3.887984 3.410645 8 H 2.158420 1.088156 2.163485 3.422932 3.895425 9 H 3.410869 3.896663 3.421427 2.161249 1.089396 10 H 2.159365 3.410346 3.887528 3.406295 2.158016 11 O 4.906638 4.202490 2.904196 2.397164 3.502331 12 S 4.822811 3.775369 2.662587 3.016079 4.265018 13 O 6.149211 4.984736 3.858916 4.253424 5.581300 14 C 4.299528 3.790655 2.495792 1.503741 2.540912 15 H 4.853953 4.202799 2.871736 2.181169 3.273559 16 H 4.867796 4.618359 3.445290 2.196078 2.699675 17 C 3.791634 2.521464 1.480857 2.478550 3.767464 18 H 4.067577 2.679265 2.176961 3.432512 4.600462 19 H 4.459912 3.248423 2.161214 2.862490 4.189582 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.410723 2.483313 0.000000 9 H 2.159259 4.308267 4.984801 0.000000 10 H 1.088774 2.485400 4.307518 2.484069 0.000000 11 O 4.625363 5.952921 4.902058 3.800835 5.536540 12 S 5.022674 5.745333 4.124316 4.897981 6.040039 13 O 6.400282 7.052434 5.166973 6.155155 7.437021 14 C 3.814761 5.388661 4.657990 2.767597 4.694494 15 H 4.484783 5.927266 4.961178 3.508313 5.385280 16 H 4.087474 5.938582 5.570767 2.472089 4.779051 17 C 4.276718 4.673206 2.753384 4.637692 5.364909 18 H 4.850030 4.760609 2.453261 5.555480 5.920289 19 H 4.836644 5.358655 3.477873 4.955480 5.910346 11 12 13 14 15 11 O 0.000000 12 S 1.700798 0.000000 13 O 2.580964 1.458571 0.000000 14 C 1.431460 2.717756 3.645295 0.000000 15 H 2.078750 3.093277 3.663225 1.106853 0.000000 16 H 1.992784 3.582486 4.464101 1.108867 1.803572 17 C 2.719655 1.845041 2.645735 2.805105 2.859992 18 H 3.693936 2.440345 2.977911 3.903474 3.932263 19 H 3.015608 2.466526 2.812100 2.865153 2.484318 16 17 18 19 16 H 0.000000 17 C 3.900375 0.000000 18 H 4.992111 1.103406 0.000000 19 H 3.956410 1.107278 1.749839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982519 0.7161287 0.5885044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4955043079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760683564540E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-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 0.000580919 0.000128935 0.000682576 2 6 0.000402404 0.000008307 -0.000199062 3 6 0.000099972 -0.000178004 -0.000728186 4 6 0.000044086 -0.000136619 -0.000479537 5 6 0.000174082 -0.000007424 0.000157554 6 6 0.000484906 0.000184725 0.000805593 7 1 0.000054230 0.000030734 0.000110787 8 1 0.000040633 0.000000041 -0.000031222 9 1 0.000005383 0.000000932 0.000021345 10 1 0.000035357 0.000022839 0.000127365 11 8 -0.000079172 -0.000168075 -0.000546589 12 16 -0.001787446 0.000229560 0.000115258 13 8 -0.000180430 0.000637162 0.001723108 14 6 -0.000001782 -0.000170484 -0.000471557 15 1 0.000005242 -0.000015458 -0.000037610 16 1 -0.000001157 -0.000013641 -0.000039589 17 6 0.000071913 -0.000436670 -0.000979166 18 1 0.000019953 -0.000010796 -0.000143769 19 1 0.000030909 -0.000106063 -0.000087300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787446 RMS 0.000445389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011451338 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33771 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.901204 -1.099337 -0.278347 2 6 0 1.647666 -1.560515 0.131505 3 6 0 0.626155 -0.643204 0.411895 4 6 0 0.874016 0.741551 0.299012 5 6 0 2.133943 1.193934 -0.103571 6 6 0 3.144105 0.273054 -0.398138 7 1 0 3.691658 -1.812846 -0.508782 8 1 0 1.464510 -2.629003 0.225781 9 1 0 2.326764 2.261736 -0.200597 10 1 0 4.120883 0.625751 -0.725108 11 8 0 -1.361276 1.341615 -0.327464 12 16 0 -1.863543 -0.275482 -0.476162 13 8 0 -3.211608 -0.413977 0.063882 14 6 0 -0.274798 1.681280 0.540219 15 1 0 -0.624557 1.659525 1.590173 16 1 0 -0.056149 2.730227 0.254641 17 6 0 -0.747445 -1.078197 0.754086 18 1 0 -0.893959 -2.171215 0.713242 19 1 0 -1.033481 -0.795705 1.786053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420813 1.401272 0.000000 4 C 2.798519 2.434359 1.411285 0.000000 5 C 2.424526 2.806905 2.431913 1.397905 0.000000 6 C 1.398859 2.425247 2.799241 2.420498 1.398290 7 H 1.089501 2.156742 3.407787 3.888005 3.410483 8 H 2.158266 1.088164 2.163533 3.422672 3.895055 9 H 3.410695 3.896289 3.421387 2.161261 1.089402 10 H 2.159431 3.410329 3.887948 3.406520 2.158025 11 O 4.912168 4.205561 2.904487 2.397723 3.505494 12 S 4.839492 3.788028 2.668794 3.021502 4.275265 13 O 6.160625 4.993162 3.860322 4.252394 5.584651 14 C 4.299868 3.791062 2.496279 1.503676 2.540473 15 H 4.851153 4.202306 2.873183 2.180709 3.270301 16 H 4.867810 4.618292 3.445331 2.195907 2.699077 17 C 3.791966 2.521269 1.480909 2.479458 3.768361 18 H 4.066379 2.677916 2.176322 3.432424 4.599957 19 H 4.453728 3.242070 2.160083 2.865832 4.190694 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.410608 2.483119 0.000000 9 H 2.159150 4.308147 4.984437 0.000000 10 H 1.088761 2.485515 4.307427 2.484033 0.000000 11 O 4.630904 5.959500 4.904789 3.803203 5.542982 12 S 5.038205 5.764096 4.136148 4.906330 6.057024 13 O 6.409411 7.066813 5.176739 6.156537 7.447748 14 C 3.814775 5.389071 4.658605 2.766561 4.694380 15 H 4.480903 5.923908 4.961577 3.504256 5.380373 16 H 4.087230 5.938719 5.570869 2.470830 4.778737 17 C 4.277576 4.673347 2.752608 4.638678 5.365824 18 H 4.849286 4.759165 2.451442 5.555107 5.919503 19 H 4.833752 5.350493 3.469206 4.958425 5.907109 11 12 13 14 15 11 O 0.000000 12 S 1.699819 0.000000 13 O 2.580501 1.458803 0.000000 14 C 1.431322 2.717730 3.638935 0.000000 15 H 2.078739 3.090158 3.649905 1.106891 0.000000 16 H 1.992598 3.582601 4.458624 1.108897 1.803645 17 C 2.720667 1.844867 2.643798 2.807819 2.865182 18 H 3.693431 2.438971 2.980109 3.905767 3.939056 19 H 3.023664 2.465208 2.802825 2.874571 2.496747 16 17 18 19 16 H 0.000000 17 C 3.902747 0.000000 18 H 4.993634 1.103551 0.000000 19 H 3.966434 1.107509 1.749977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069448 0.7139691 0.5866266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4273633851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000154 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762967358991E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-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 0.000507164 0.000124081 0.000602101 2 6 0.000355870 0.000012558 -0.000209849 3 6 0.000087638 -0.000155770 -0.000666698 4 6 0.000045477 -0.000119069 -0.000409481 5 6 0.000162485 0.000001305 0.000201422 6 6 0.000435298 0.000175630 0.000762337 7 1 0.000047253 0.000027563 0.000096269 8 1 0.000035888 0.000000763 -0.000033420 9 1 0.000005768 0.000001450 0.000027456 10 1 0.000030394 0.000020922 0.000119724 11 8 -0.000012794 -0.000189125 -0.000618103 12 16 -0.001681714 0.000200386 0.000122365 13 8 -0.000109010 0.000595630 0.001665627 14 6 -0.000013643 -0.000157830 -0.000448415 15 1 -0.000001281 -0.000014584 -0.000037132 16 1 -0.000001791 -0.000012389 -0.000036632 17 6 0.000060376 -0.000404651 -0.000917622 18 1 0.000018720 -0.000006863 -0.000135363 19 1 0.000027902 -0.000100008 -0.000084588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681714 RMS 0.000420599 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012131334 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60694 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908656 -1.097382 -0.270070 2 6 0 1.652271 -1.560648 0.128438 3 6 0 0.627124 -0.645233 0.402431 4 6 0 0.874246 0.739846 0.293506 5 6 0 2.136296 1.194359 -0.100315 6 6 0 3.150397 0.275472 -0.387146 7 1 0 3.702262 -1.809521 -0.493745 8 1 0 1.469939 -2.629531 0.219883 9 1 0 2.328047 2.262536 -0.195361 10 1 0 4.129308 0.629954 -0.705656 11 8 0 -1.361008 1.339500 -0.334625 12 16 0 -1.872201 -0.274395 -0.475788 13 8 0 -3.213588 -0.407596 0.082540 14 6 0 -0.275126 1.679049 0.533701 15 1 0 -0.625264 1.657020 1.583545 16 1 0 -0.056445 2.728087 0.248398 17 6 0 -0.746299 -1.083920 0.740775 18 1 0 -0.890999 -2.176919 0.690237 19 1 0 -1.029859 -0.811708 1.776430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421174 1.401422 0.000000 4 C 2.798545 2.434101 1.411161 0.000000 5 C 2.424341 2.806541 2.431964 1.398016 0.000000 6 C 1.398883 2.425190 2.799649 2.420701 1.398222 7 H 1.089488 2.156736 3.408104 3.888022 3.410327 8 H 2.158110 1.088171 2.163585 3.422422 3.894700 9 H 3.410534 3.895929 3.421347 2.161276 1.089406 10 H 2.159494 3.410302 3.888348 3.406733 2.158028 11 O 4.916563 4.207748 2.904322 2.398019 3.508148 12 S 4.855535 3.800190 2.674961 3.027122 4.285588 13 O 6.171063 5.000822 3.861330 4.251060 5.587571 14 C 4.300126 3.791403 2.496713 1.503613 2.540050 15 H 4.848837 4.202130 2.874696 2.180353 3.267362 16 H 4.867736 4.618155 3.445327 2.195751 2.698525 17 C 3.792188 2.520985 1.480951 2.480391 3.769263 18 H 4.065091 2.676496 2.175682 3.432346 4.599456 19 H 4.447660 3.235833 2.158977 2.869146 4.191779 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410493 2.482931 0.000000 9 H 2.159043 4.308034 4.984084 0.000000 10 H 1.088748 2.485622 4.307331 2.484002 0.000000 11 O 4.635481 5.964760 4.906623 3.805328 5.548395 12 S 5.053384 5.782004 4.147351 4.914951 6.073614 13 O 6.417748 7.080006 5.185681 6.157642 7.457606 14 C 3.814733 5.389377 4.659141 2.765591 4.694213 15 H 4.477490 5.921109 4.962255 3.500458 5.375989 16 H 4.086939 5.938733 5.570882 2.469709 4.778379 17 C 4.278363 4.673354 2.751718 4.639690 5.366663 18 H 4.848490 4.757609 2.449514 5.554755 5.918659 19 H 4.830896 5.342499 3.460681 4.961298 5.903909 11 12 13 14 15 11 O 0.000000 12 S 1.698794 0.000000 13 O 2.580392 1.459039 0.000000 14 C 1.431232 2.717658 3.632107 0.000000 15 H 2.078825 3.086433 3.635255 1.106913 0.000000 16 H 1.992480 3.582780 4.452816 1.108918 1.803707 17 C 2.721639 1.844726 2.641629 2.810496 2.870133 18 H 3.692756 2.437615 2.982318 3.907978 3.945593 19 H 3.032146 2.463886 2.793071 2.884072 2.509088 16 17 18 19 16 H 0.000000 17 C 3.905091 0.000000 18 H 4.995076 1.103693 0.000000 19 H 3.976502 1.107740 1.750114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152986 0.7119420 0.5848776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3663711777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765118468703E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443322 0.000120322 0.000529985 2 6 0.000315606 0.000015749 -0.000220046 3 6 0.000076354 -0.000137062 -0.000611563 4 6 0.000044455 -0.000104580 -0.000349541 5 6 0.000149191 0.000008672 0.000236945 6 6 0.000390722 0.000167563 0.000722825 7 1 0.000041398 0.000024826 0.000083411 8 1 0.000031898 0.000001474 -0.000035439 9 1 0.000005652 0.000001721 0.000032457 10 1 0.000025896 0.000019215 0.000112950 11 8 0.000038401 -0.000208944 -0.000670447 12 16 -0.001576785 0.000166234 0.000132392 13 8 -0.000045676 0.000571867 0.001601196 14 6 -0.000025224 -0.000147004 -0.000428114 15 1 -0.000006583 -0.000013615 -0.000036940 16 1 -0.000002504 -0.000011435 -0.000034290 17 6 0.000050792 -0.000377027 -0.000857291 18 1 0.000017648 -0.000003755 -0.000127003 19 1 0.000025438 -0.000094221 -0.000081486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601196 RMS 0.000397840 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012824575 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87618 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915605 -1.095388 -0.262368 2 6 0 1.656557 -1.560716 0.125039 3 6 0 0.628017 -0.647154 0.393220 4 6 0 0.874465 0.738248 0.288544 5 6 0 2.138617 1.194878 -0.096383 6 6 0 3.156370 0.277947 -0.376098 7 1 0 3.712090 -1.806185 -0.479937 8 1 0 1.474954 -2.629996 0.213305 9 1 0 2.329432 2.263440 -0.189005 10 1 0 4.137325 0.634192 -0.686202 11 8 0 -1.360187 1.337061 -0.342726 12 16 0 -1.880736 -0.273456 -0.475351 13 8 0 -3.215048 -0.401058 0.101551 14 6 0 -0.275652 1.676852 0.527107 15 1 0 -0.626916 1.654557 1.576578 16 1 0 -0.056903 2.725985 0.242163 17 6 0 -0.745217 -1.089573 0.727616 18 1 0 -0.888065 -2.182462 0.667368 19 1 0 -1.026430 -0.827666 1.766808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421522 1.401575 0.000000 4 C 2.798566 2.433851 1.411039 0.000000 5 C 2.424166 2.806191 2.432017 1.398128 0.000000 6 C 1.398910 2.425130 2.800041 2.420892 1.398151 7 H 1.089475 2.156725 3.408410 3.888034 3.410177 8 H 2.157953 1.088178 2.163640 3.422179 3.894357 9 H 3.410382 3.895581 3.421309 2.161295 1.089410 10 H 2.159556 3.410269 3.888732 3.406935 2.158028 11 O 4.919925 4.209116 2.903735 2.398072 3.510347 12 S 4.870916 3.811817 2.681027 3.032856 4.295908 13 O 6.180569 5.007783 3.861966 4.249365 5.589984 14 C 4.300315 3.791693 2.497107 1.503550 2.539633 15 H 4.846997 4.202285 2.876294 2.180093 3.264702 16 H 4.867571 4.617950 3.445286 2.195609 2.698001 17 C 3.792323 2.520633 1.480988 2.481347 3.770171 18 H 4.063747 2.675031 2.175047 3.432282 4.598972 19 H 4.441719 3.229735 2.157898 2.872412 4.192814 6 7 8 9 10 6 C 0.000000 7 H 2.159447 0.000000 8 H 3.410379 2.482745 0.000000 9 H 2.158938 4.307926 4.983744 0.000000 10 H 1.088736 2.485721 4.307232 2.483974 0.000000 11 O 4.639195 5.968820 4.907620 3.807243 5.552894 12 S 5.068169 5.799050 4.157906 4.923754 6.089773 13 O 6.425275 7.092090 5.193917 6.158347 7.466570 14 C 3.814642 5.389598 4.659617 2.764664 4.693998 15 H 4.474512 5.918865 4.963242 3.496859 5.372086 16 H 4.086596 5.938628 5.570813 2.468694 4.777971 17 C 4.279098 4.673253 2.750741 4.640728 5.367444 18 H 4.847668 4.755977 2.447513 5.554431 5.917789 19 H 4.828068 5.334691 3.452345 4.964066 5.900732 11 12 13 14 15 11 O 0.000000 12 S 1.697741 0.000000 13 O 2.580493 1.459276 0.000000 14 C 1.431183 2.717521 3.624755 0.000000 15 H 2.078995 3.082160 3.619348 1.106921 0.000000 16 H 1.992425 3.582993 4.446577 1.108929 1.803756 17 C 2.722567 1.844608 2.639332 2.813148 2.874888 18 H 3.691914 2.436289 2.984694 3.910118 3.951908 19 H 3.040981 2.462572 2.783006 2.893637 2.521354 16 17 18 19 16 H 0.000000 17 C 3.907419 0.000000 18 H 4.996446 1.103830 0.000000 19 H 3.986597 1.107969 1.750252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233198 0.7100460 0.5832574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3124896572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767149867022E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-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 0.000388259 0.000117225 0.000466113 2 6 0.000280922 0.000018155 -0.000228373 3 6 0.000066208 -0.000121277 -0.000562136 4 6 0.000041874 -0.000092547 -0.000298458 5 6 0.000135103 0.000014589 0.000264709 6 6 0.000350674 0.000159947 0.000686064 7 1 0.000036458 0.000022490 0.000072150 8 1 0.000028561 0.000002189 -0.000037086 9 1 0.000005194 0.000001766 0.000036404 10 1 0.000021831 0.000017649 0.000106796 11 8 0.000077239 -0.000226503 -0.000705922 12 16 -0.001475236 0.000131947 0.000143360 13 8 0.000009925 0.000558194 0.001532355 14 6 -0.000035814 -0.000137626 -0.000409844 15 1 -0.000010782 -0.000012605 -0.000036911 16 1 -0.000003214 -0.000010706 -0.000032407 17 6 0.000042727 -0.000352854 -0.000799642 18 1 0.000016681 -0.000001262 -0.000118947 19 1 0.000023388 -0.000088768 -0.000078225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532355 RMS 0.000376820 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013525964 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14543 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922087 -1.093356 -0.255216 2 6 0 1.660551 -1.560723 0.121322 3 6 0 0.628834 -0.648983 0.384257 4 6 0 0.874655 0.736739 0.284076 5 6 0 2.140876 1.195482 -0.091840 6 6 0 3.162031 0.280474 -0.365009 7 1 0 3.721208 -1.802833 -0.467295 8 1 0 1.479603 -2.630405 0.206084 9 1 0 2.330862 2.264436 -0.181630 10 1 0 4.144941 0.638465 -0.666754 11 8 0 -1.358898 1.334302 -0.351645 12 16 0 -1.889119 -0.272680 -0.474839 13 8 0 -3.215995 -0.394285 0.120807 14 6 0 -0.276374 1.674683 0.520436 15 1 0 -0.629417 1.652166 1.569302 16 1 0 -0.057526 2.723908 0.235892 17 6 0 -0.744191 -1.095169 0.714644 18 1 0 -0.885151 -2.187858 0.644700 19 1 0 -1.023162 -0.843560 1.757221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421859 1.401728 0.000000 4 C 2.798582 2.433609 1.410918 0.000000 5 C 2.423997 2.805853 2.432075 1.398239 0.000000 6 C 1.398941 2.425070 2.800424 2.421070 1.398077 7 H 1.089463 2.156710 3.408707 3.888039 3.410030 8 H 2.157795 1.088185 2.163697 3.421944 3.894027 9 H 3.410238 3.895245 3.421277 2.161314 1.089413 10 H 2.159615 3.410232 3.889107 3.407126 2.158025 11 O 4.922363 4.209743 2.902766 2.397912 3.512148 12 S 4.885637 3.822907 2.686958 3.038639 4.306164 13 O 6.189196 5.014107 3.862252 4.247268 5.591837 14 C 4.300445 3.791942 2.497473 1.503487 2.539215 15 H 4.845611 4.202768 2.877989 2.179919 3.262281 16 H 4.867318 4.617681 3.445214 2.195478 2.697493 17 C 3.792391 2.520229 1.481025 2.482325 3.771088 18 H 4.062370 2.673541 2.174424 3.432235 4.598513 19 H 4.435909 3.223787 2.156846 2.875624 4.193788 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410268 2.482561 0.000000 9 H 2.158836 4.307823 4.983415 0.000000 10 H 1.088724 2.485813 4.307131 2.483950 0.000000 11 O 4.642147 5.971806 4.907856 3.808987 5.556593 12 S 5.082535 5.815256 4.167830 4.932664 6.105481 13 O 6.431993 7.103144 5.201551 6.158562 7.474637 14 C 3.814507 5.389749 4.660049 2.763763 4.693740 15 H 4.471933 5.917152 4.964549 3.493407 5.368616 16 H 4.086197 5.938408 5.570666 2.467760 4.777507 17 C 4.279791 4.673067 2.749698 4.641789 5.368180 18 H 4.846840 4.754296 2.445464 5.554141 5.916911 19 H 4.825262 5.327075 3.444223 4.966715 5.897571 11 12 13 14 15 11 O 0.000000 12 S 1.696674 0.000000 13 O 2.580705 1.459514 0.000000 14 C 1.431168 2.717305 3.616864 0.000000 15 H 2.079235 3.077401 3.602289 1.106918 0.000000 16 H 1.992429 3.583213 4.439854 1.108933 1.803794 17 C 2.723447 1.844510 2.636986 2.815786 2.879490 18 H 3.690901 2.435000 2.987339 3.912196 3.958039 19 H 3.050101 2.461276 2.772763 2.903253 2.533574 16 17 18 19 16 H 0.000000 17 C 3.909739 0.000000 18 H 4.997753 1.103962 0.000000 19 H 3.996714 1.108197 1.750396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310142 0.7082769 0.5817628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2654672393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769072044591E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-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 0.000340849 0.000114413 0.000410194 2 6 0.000251123 0.000019960 -0.000234170 3 6 0.000057189 -0.000107920 -0.000517778 4 6 0.000038300 -0.000082518 -0.000255245 5 6 0.000120823 0.000019036 0.000285291 6 6 0.000314660 0.000152436 0.000651418 7 1 0.000032259 0.000020508 0.000062398 8 1 0.000025772 0.000002903 -0.000038263 9 1 0.000004506 0.000001610 0.000039360 10 1 0.000018163 0.000016178 0.000101104 11 8 0.000105693 -0.000241065 -0.000726507 12 16 -0.001378600 0.000100348 0.000154223 13 8 0.000058843 0.000549472 0.001460745 14 6 -0.000045013 -0.000129324 -0.000393072 15 1 -0.000013989 -0.000011574 -0.000036941 16 1 -0.000003865 -0.000010136 -0.000030885 17 6 0.000035836 -0.000331442 -0.000745545 18 1 0.000015786 0.000000795 -0.000111345 19 1 0.000021662 -0.000083681 -0.000074981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460745 RMS 0.000357243 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014249377 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41468 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928144 -1.091288 -0.248573 2 6 0 1.664281 -1.560676 0.117316 3 6 0 0.629578 -0.650736 0.375527 4 6 0 0.874799 0.735305 0.280050 5 6 0 2.143048 1.196156 -0.086752 6 6 0 3.167389 0.283046 -0.353891 7 1 0 3.729690 -1.799464 -0.455730 8 1 0 1.483934 -2.630760 0.198277 9 1 0 2.332289 2.265508 -0.173344 10 1 0 4.152170 0.642768 -0.647320 11 8 0 -1.357222 1.331241 -0.361253 12 16 0 -1.897333 -0.272065 -0.474248 13 8 0 -3.216440 -0.387239 0.140220 14 6 0 -0.277280 1.672543 0.513688 15 1 0 -0.632663 1.649875 1.561748 16 1 0 -0.058309 2.721847 0.229546 17 6 0 -0.743217 -1.100720 0.701871 18 1 0 -0.882256 -2.193120 0.622257 19 1 0 -1.020028 -0.859389 1.747689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422187 1.401882 0.000000 4 C 2.798591 2.433371 1.410801 0.000000 5 C 2.423832 2.805527 2.432139 1.398350 0.000000 6 C 1.398972 2.425011 2.800800 2.421237 1.398001 7 H 1.089452 2.156691 3.408997 3.888038 3.409886 8 H 2.157636 1.088191 2.163755 3.421714 3.893708 9 H 3.410100 3.894919 3.421252 2.161334 1.089415 10 H 2.159673 3.410194 3.889476 3.407307 2.158019 11 O 4.923992 4.209714 2.901457 2.397567 3.513615 12 S 4.899722 3.833479 2.692729 3.044417 4.316306 13 O 6.196995 5.019852 3.862208 4.244748 5.593099 14 C 4.300528 3.792159 2.497820 1.503424 2.538791 15 H 4.844644 4.203566 2.879789 2.179822 3.260058 16 H 4.866980 4.617349 3.445115 2.195356 2.696989 17 C 3.792403 2.519784 1.481065 2.483324 3.772014 18 H 4.060976 2.672041 2.173814 3.432204 4.598081 19 H 4.430226 3.217986 2.155821 2.878782 4.194698 6 7 8 9 10 6 C 0.000000 7 H 2.159492 0.000000 8 H 3.410158 2.482377 0.000000 9 H 2.158737 4.307723 4.983096 0.000000 10 H 1.088712 2.485899 4.307029 2.483930 0.000000 11 O 4.644445 5.973853 4.907412 3.810598 5.559607 12 S 5.096473 5.830667 4.177164 4.941611 6.120732 13 O 6.437910 7.113245 5.208673 6.158228 7.481814 14 C 3.814333 5.389844 4.660448 2.762873 4.693442 15 H 4.469707 5.915935 4.966173 3.490055 5.365526 16 H 4.085740 5.938081 5.570449 2.466885 4.776986 17 C 4.280453 4.672813 2.748606 4.642868 5.368881 18 H 4.846017 4.752585 2.443388 5.553885 5.916040 19 H 4.822474 5.319645 3.436315 4.969243 5.894419 11 12 13 14 15 11 O 0.000000 12 S 1.695605 0.000000 13 O 2.580957 1.459753 0.000000 14 C 1.431183 2.717000 3.608440 0.000000 15 H 2.079530 3.072217 3.584198 1.106905 0.000000 16 H 1.992487 3.583412 4.432628 1.108930 1.803821 17 C 2.724274 1.844426 2.634642 2.818421 2.883987 18 H 3.689716 2.433754 2.990314 3.914222 3.964032 19 H 3.059444 2.460003 2.762445 2.912922 2.545787 16 17 18 19 16 H 0.000000 17 C 3.912060 0.000000 18 H 4.999002 1.104087 0.000000 19 H 4.006859 1.108422 1.750547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383880 0.7066283 0.5803882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2249149069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770893201588E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300002 0.000111566 0.000361741 2 6 0.000225580 0.000021304 -0.000237168 3 6 0.000049242 -0.000096545 -0.000477914 4 6 0.000034142 -0.000074175 -0.000219020 5 6 0.000106771 0.000022057 0.000299247 6 6 0.000282206 0.000144881 0.000618470 7 1 0.000028654 0.000018833 0.000054051 8 1 0.000023437 0.000003596 -0.000038938 9 1 0.000003675 0.000001288 0.000041409 10 1 0.000014854 0.000014778 0.000095772 11 8 0.000125284 -0.000252132 -0.000733991 12 16 -0.001287135 0.000072857 0.000164218 13 8 0.000101628 0.000542319 0.001387608 14 6 -0.000052611 -0.000121775 -0.000377422 15 1 -0.000016306 -0.000010531 -0.000036928 16 1 -0.000004422 -0.000009670 -0.000029646 17 6 0.000029861 -0.000312252 -0.000695344 18 1 0.000014945 0.000002564 -0.000104263 19 1 0.000020193 -0.000078961 -0.000071881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387608 RMS 0.000338786 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 = 0.000000018 at pt 37 Maximum DWI gradient std dev = 0.015002169 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68395 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933817 -1.089188 -0.242391 2 6 0 1.667779 -1.560580 0.113055 3 6 0 0.630252 -0.652426 0.367012 4 6 0 0.874884 0.733932 0.276409 5 6 0 2.145114 1.196886 -0.081190 6 6 0 3.172456 0.285654 -0.342756 7 1 0 3.737609 -1.796081 -0.445131 8 1 0 1.487997 -2.631066 0.189954 9 1 0 2.333672 2.266639 -0.164265 10 1 0 4.159027 0.647092 -0.627906 11 8 0 -1.355239 1.327899 -0.371428 12 16 0 -1.905368 -0.271600 -0.473575 13 8 0 -3.216394 -0.379905 0.159719 14 6 0 -0.278355 1.670429 0.506861 15 1 0 -0.636542 1.647707 1.553943 16 1 0 -0.059241 2.719795 0.223087 17 6 0 -0.742290 -1.106239 0.689294 18 1 0 -0.879377 -2.198261 0.600032 19 1 0 -1.017007 -0.875166 1.738212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422508 1.402035 0.000000 4 C 2.798593 2.433136 1.410688 0.000000 5 C 2.423669 2.805210 2.432211 1.398459 0.000000 6 C 1.399004 2.424953 2.801173 2.421395 1.397924 7 H 1.089441 2.156670 3.409280 3.888030 3.409742 8 H 2.157476 1.088198 2.163815 3.421490 3.893397 9 H 3.409964 3.894603 3.421233 2.161353 1.089416 10 H 2.159729 3.410154 3.889841 3.407480 2.158012 11 O 4.924933 4.209118 2.899854 2.397069 3.514808 12 S 4.913208 3.843565 2.698330 3.050143 4.326295 13 O 6.204020 5.025069 3.861854 4.241792 5.593753 14 C 4.300572 3.792354 2.498155 1.503362 2.538356 15 H 4.844056 4.204660 2.881698 2.179792 3.257992 16 H 4.866561 4.616960 3.444994 2.195241 2.696482 17 C 3.792372 2.519308 1.481109 2.484342 3.772948 18 H 4.059577 2.670540 2.173219 3.432188 4.597677 19 H 4.424658 3.212321 2.154823 2.881895 4.195550 6 7 8 9 10 6 C 0.000000 7 H 2.159514 0.000000 8 H 3.410049 2.482193 0.000000 9 H 2.158639 4.307624 4.982786 0.000000 10 H 1.088701 2.485980 4.306926 2.483912 0.000000 11 O 4.646194 5.975097 4.906378 3.812114 5.562050 12 S 5.109985 5.845344 4.185963 4.950535 6.135528 13 O 6.443047 7.122467 5.215356 6.157304 7.488117 14 C 3.814125 5.389893 4.660826 2.761985 4.693109 15 H 4.467788 5.915165 4.968102 3.486759 5.362759 16 H 4.085227 5.937652 5.570166 2.466054 4.776407 17 C 4.281090 4.672504 2.747475 4.643965 5.369552 18 H 4.845207 4.750859 2.441300 5.553662 5.915181 19 H 4.819702 5.312385 3.428605 4.971661 5.891274 11 12 13 14 15 11 O 0.000000 12 S 1.694542 0.000000 13 O 2.581203 1.459993 0.000000 14 C 1.431223 2.716598 3.599507 0.000000 15 H 2.079870 3.066675 3.565208 1.106885 0.000000 16 H 1.992595 3.583569 4.424903 1.108921 1.803837 17 C 2.725044 1.844353 2.632337 2.821065 2.888429 18 H 3.688357 2.432553 2.993650 3.916206 3.969935 19 H 3.068954 2.458757 2.752132 2.922651 2.558046 16 17 18 19 16 H 0.000000 17 C 3.914389 0.000000 18 H 5.000198 1.104206 0.000000 19 H 4.017047 1.108645 1.750707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454478 0.7050930 0.5791265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1903483839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772619469688E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-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 0.000264776 0.000108540 0.000320149 2 6 0.000203634 0.000022280 -0.000237339 3 6 0.000042286 -0.000086870 -0.000442019 4 6 0.000029746 -0.000067154 -0.000188987 5 6 0.000093151 0.000023762 0.000307230 6 6 0.000252931 0.000137137 0.000586867 7 1 0.000025528 0.000017409 0.000046979 8 1 0.000021479 0.000004254 -0.000039114 9 1 0.000002762 0.000000840 0.000042623 10 1 0.000011854 0.000013426 0.000090726 11 8 0.000137259 -0.000259498 -0.000730088 12 16 -0.001200918 0.000050015 0.000173076 13 8 0.000138994 0.000534613 0.001313609 14 6 -0.000058499 -0.000114729 -0.000362560 15 1 -0.000017838 -0.000009477 -0.000036792 16 1 -0.000004860 -0.000009271 -0.000028627 17 6 0.000024633 -0.000294848 -0.000649015 18 1 0.000014147 0.000004168 -0.000097705 19 1 0.000018935 -0.000074595 -0.000069011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313609 RMS 0.000321165 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015811993 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.95322 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.939150 -1.087063 -0.236609 2 6 0 1.671075 -1.560443 0.108574 3 6 0 0.630858 -0.654064 0.358687 4 6 0 0.874902 0.732604 0.273091 5 6 0 2.147063 1.197657 -0.075223 6 6 0 3.177250 0.288287 -0.331608 7 1 0 3.745035 -1.792685 -0.435374 8 1 0 1.491838 -2.631325 0.181188 9 1 0 2.334980 2.267812 -0.154505 10 1 0 4.165530 0.651427 -0.608511 11 8 0 -1.353024 1.324304 -0.382053 12 16 0 -1.913226 -0.271270 -0.472822 13 8 0 -3.215868 -0.372288 0.179251 14 6 0 -0.279582 1.668345 0.499951 15 1 0 -0.640946 1.645686 1.545916 16 1 0 -0.060306 2.717744 0.216480 17 6 0 -0.741406 -1.111739 0.676892 18 1 0 -0.876513 -2.203290 0.577990 19 1 0 -1.014076 -0.890916 1.728782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422824 1.402188 0.000000 4 C 2.798589 2.432904 1.410579 0.000000 5 C 2.423509 2.804900 2.432288 1.398567 0.000000 6 C 1.399036 2.424897 2.801543 2.421546 1.397846 7 H 1.089431 2.156646 3.409558 3.888016 3.409600 8 H 2.157316 1.088204 2.163875 3.421269 3.893093 9 H 3.409831 3.894293 3.421222 2.161372 1.089417 10 H 2.159784 3.410115 3.890204 3.407645 2.158003 11 O 4.925303 4.208047 2.898004 2.396451 3.515792 12 S 4.926141 3.853207 2.703757 3.055783 4.336101 13 O 6.210322 5.029804 3.861205 4.238395 5.593792 14 C 4.300585 3.792534 2.498488 1.503300 2.537908 15 H 4.843800 4.206026 2.883721 2.179816 3.256043 16 H 4.866064 4.616515 3.444854 2.195131 2.695966 17 C 3.792306 2.518806 1.481158 2.485379 3.773889 18 H 4.058180 2.669047 2.172640 3.432186 4.597298 19 H 4.419189 3.206771 2.153850 2.884977 4.196352 6 7 8 9 10 6 C 0.000000 7 H 2.159535 0.000000 8 H 3.409943 2.482008 0.000000 9 H 2.158542 4.307526 4.982482 0.000000 10 H 1.088689 2.486056 4.306822 2.483896 0.000000 11 O 4.647500 5.975673 4.904843 3.813576 5.564036 12 S 5.123084 5.859353 4.194288 4.959386 6.149883 13 O 6.447426 7.130881 5.221662 6.155764 7.493571 14 C 3.813887 5.389907 4.661191 2.761088 4.692743 15 H 4.466122 5.914789 4.970319 3.483477 5.360254 16 H 4.084658 5.937129 5.569824 2.465251 4.775769 17 C 4.281706 4.672148 2.746314 4.645077 5.370199 18 H 4.844411 4.749127 2.439212 5.553467 5.914339 19 H 4.816943 5.305271 3.421064 4.973983 5.888131 11 12 13 14 15 11 O 0.000000 12 S 1.693493 0.000000 13 O 2.581409 1.460234 0.000000 14 C 1.431283 2.716097 3.590098 0.000000 15 H 2.080241 3.060836 3.545449 1.106860 0.000000 16 H 1.992746 3.583664 4.416701 1.108908 1.803844 17 C 2.725756 1.844287 2.630095 2.823731 2.892868 18 H 3.686823 2.431396 2.997357 3.918160 3.975800 19 H 3.078588 2.457538 2.741880 2.932460 2.570411 16 17 18 19 16 H 0.000000 17 C 3.916735 0.000000 18 H 5.001346 1.104319 0.000000 19 H 4.027302 1.108866 1.750877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522010 0.7036628 0.5779697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1612297036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774255205500E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-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 0.000234280 0.000105181 0.000284732 2 6 0.000184769 0.000022956 -0.000234828 3 6 0.000036218 -0.000078571 -0.000409567 4 6 0.000025359 -0.000061214 -0.000164369 5 6 0.000080146 0.000024290 0.000309865 6 6 0.000226460 0.000129211 0.000556326 7 1 0.000022787 0.000016182 0.000041044 8 1 0.000019828 0.000004862 -0.000038817 9 1 0.000001813 0.000000303 0.000043085 10 1 0.000009118 0.000012108 0.000085909 11 8 0.000142749 -0.000263146 -0.000716450 12 16 -0.001119695 0.000031809 0.000180705 13 8 0.000171447 0.000525059 0.001239158 14 6 -0.000062674 -0.000108005 -0.000348195 15 1 -0.000018687 -0.000008419 -0.000036468 16 1 -0.000005169 -0.000008908 -0.000027767 17 6 0.000020013 -0.000278849 -0.000606303 18 1 0.000013383 0.000005703 -0.000091637 19 1 0.000017857 -0.000070551 -0.000066422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239158 RMS 0.000304132 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016704372 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.22250 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.944185 -1.084916 -0.231166 2 6 0 1.674199 -1.560269 0.103911 3 6 0 0.631402 -0.655661 0.350524 4 6 0 0.874846 0.731312 0.270038 5 6 0 2.148883 1.198456 -0.068919 6 6 0 3.181787 0.290935 -0.320449 7 1 0 3.752038 -1.789277 -0.426331 8 1 0 1.495499 -2.631541 0.172053 9 1 0 2.336188 2.269010 -0.144175 10 1 0 4.171703 0.655762 -0.589128 11 8 0 -1.350647 1.320488 -0.393019 12 16 0 -1.920910 -0.271053 -0.471990 13 8 0 -3.214876 -0.364400 0.198777 14 6 0 -0.280942 1.666290 0.492953 15 1 0 -0.645769 1.643829 1.537689 16 1 0 -0.061488 2.715691 0.209692 17 6 0 -0.740560 -1.117232 0.664637 18 1 0 -0.873664 -2.208220 0.556082 19 1 0 -1.011219 -0.906670 1.719377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423136 1.402340 0.000000 4 C 2.798581 2.432674 1.410474 0.000000 5 C 2.423348 2.804595 2.432371 1.398673 0.000000 6 C 1.399068 2.424842 2.801912 2.421690 1.397767 7 H 1.089422 2.156622 3.409832 3.887998 3.409457 8 H 2.157157 1.088210 2.163935 3.421051 3.892795 9 H 3.409699 3.893989 3.421216 2.161390 1.089418 10 H 2.159837 3.410077 3.890566 3.407805 2.157993 11 O 4.925216 4.206589 2.895953 2.395745 3.516624 12 S 4.938575 3.862453 2.709013 3.061306 4.345703 13 O 6.215949 5.034099 3.860274 4.234559 5.593218 14 C 4.300573 3.792705 2.498824 1.503237 2.537444 15 H 4.843828 4.207637 2.885859 2.179884 3.254170 16 H 4.865495 4.616019 3.444699 2.195023 2.695435 17 C 3.792210 2.518284 1.481214 2.486435 3.774837 18 H 4.056790 2.667565 2.172077 3.432194 4.596940 19 H 4.413798 3.201311 2.152898 2.888046 4.197118 6 7 8 9 10 6 C 0.000000 7 H 2.159555 0.000000 8 H 3.409837 2.481822 0.000000 9 H 2.158446 4.307427 4.982183 0.000000 10 H 1.088678 2.486129 4.306719 2.483881 0.000000 11 O 4.648463 5.975712 4.902896 3.815018 5.565668 12 S 5.135787 5.872770 4.202207 4.968124 6.163816 13 O 6.451074 7.138551 5.227645 6.153598 7.498204 14 C 3.813623 5.389894 4.661553 2.760176 4.692346 15 H 4.464660 5.914752 4.972804 3.480170 5.357953 16 H 4.084033 5.936518 5.569427 2.464467 4.775073 17 C 4.282305 4.671755 2.745129 4.646201 5.370825 18 H 4.843631 4.747396 2.437132 5.553295 5.913512 19 H 4.814192 5.298271 3.413653 4.976233 5.884986 11 12 13 14 15 11 O 0.000000 12 S 1.692465 0.000000 13 O 2.581554 1.460476 0.000000 14 C 1.431361 2.715494 3.580253 0.000000 15 H 2.080634 3.054761 3.525051 1.106832 0.000000 16 H 1.992933 3.583682 4.408053 1.108891 1.803843 17 C 2.726412 1.844225 2.627931 2.826433 2.897355 18 H 3.685117 2.430282 3.001435 3.920094 3.981679 19 H 3.088310 2.456346 2.731737 2.942371 2.582946 16 17 18 19 16 H 0.000000 17 C 3.919109 0.000000 18 H 5.002451 1.104425 0.000000 19 H 4.037652 1.109085 1.751059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586548 0.7023295 0.5769092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369983003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775803326098E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-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 0.000207739 0.000101429 0.000254748 2 6 0.000168489 0.000023380 -0.000229855 3 6 0.000030941 -0.000071401 -0.000380053 4 6 0.000021183 -0.000056117 -0.000144405 5 6 0.000067849 0.000023806 0.000307796 6 6 0.000202468 0.000121102 0.000526598 7 1 0.000020357 0.000015102 0.000036104 8 1 0.000018428 0.000005409 -0.000038088 9 1 0.000000862 -0.000000288 0.000042881 10 1 0.000006603 0.000010814 0.000081271 11 8 0.000142803 -0.000263214 -0.000694660 12 16 -0.001043076 0.000017925 0.000187122 13 8 0.000199390 0.000512918 0.001164503 14 6 -0.000065196 -0.000101472 -0.000334055 15 1 -0.000018956 -0.000007364 -0.000035916 16 1 -0.000005346 -0.000008561 -0.000027013 17 6 0.000015885 -0.000263928 -0.000566833 18 1 0.000012647 0.000007243 -0.000086002 19 1 0.000016929 -0.000066784 -0.000064141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164503 RMS 0.000287492 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017706622 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49179 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948961 -1.082754 -0.225999 2 6 0 1.677177 -1.560063 0.099101 3 6 0 0.631889 -0.657227 0.342496 4 6 0 0.874711 0.730043 0.267192 5 6 0 2.150570 1.199267 -0.062338 6 6 0 3.186087 0.293587 -0.309276 7 1 0 3.758681 -1.785860 -0.417874 8 1 0 1.499020 -2.631715 0.162619 9 1 0 2.337275 2.270215 -0.133379 10 1 0 4.177565 0.660087 -0.569746 11 8 0 -1.348171 1.316483 -0.404231 12 16 0 -1.928429 -0.270930 -0.471078 13 8 0 -3.213426 -0.356266 0.218268 14 6 0 -0.282416 1.664269 0.485861 15 1 0 -0.650910 1.642155 1.529285 16 1 0 -0.062766 2.713633 0.202693 17 6 0 -0.739749 -1.122730 0.652494 18 1 0 -0.870828 -2.213057 0.534246 19 1 0 -1.008417 -0.922466 1.709974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423445 1.402491 0.000000 4 C 2.798569 2.432446 1.410374 0.000000 5 C 2.423187 2.804294 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802281 2.421831 1.397688 7 H 1.089413 2.156596 3.410103 3.887977 3.409313 8 H 2.156997 1.088216 2.163995 3.420836 3.892500 9 H 3.409566 3.893687 3.421216 2.161407 1.089419 10 H 2.159890 3.410038 3.890928 3.407962 2.157982 11 O 4.924779 4.204829 2.893746 2.394979 3.517359 12 S 4.950561 3.871351 2.714103 3.066689 4.355086 13 O 6.220947 5.037988 3.859075 4.230287 5.592037 14 C 4.300544 3.792875 2.499170 1.503175 2.536961 15 H 4.844091 4.209467 2.888113 2.179987 3.252338 16 H 4.864857 4.615475 3.444530 2.194915 2.694884 17 C 3.792088 2.517744 1.481277 2.487510 3.775791 18 H 4.055410 2.666099 2.171528 3.432210 4.596598 19 H 4.408461 3.195913 2.151965 2.891121 4.197862 6 7 8 9 10 6 C 0.000000 7 H 2.159574 0.000000 8 H 3.409732 2.481635 0.000000 9 H 2.158351 4.307328 4.981888 0.000000 10 H 1.088667 2.486200 4.306614 2.483866 0.000000 11 O 4.649174 5.975337 4.900620 3.816475 5.567046 12 S 5.148119 5.885666 4.209784 4.976714 6.177352 13 O 6.454020 7.145536 5.233346 6.150800 7.502046 14 C 3.813335 5.389860 4.661918 2.759241 4.691920 15 H 4.463349 5.914998 4.975534 3.476803 5.355796 16 H 4.083354 5.935824 5.568979 2.463689 4.774319 17 C 4.282889 4.671327 2.743921 4.647338 5.371432 18 H 4.842866 4.745669 2.435069 5.553141 5.912700 19 H 4.811446 5.291352 3.406330 4.978436 5.881837 11 12 13 14 15 11 O 0.000000 12 S 1.691462 0.000000 13 O 2.581622 1.460719 0.000000 14 C 1.431451 2.714790 3.570013 0.000000 15 H 2.081038 3.048508 3.504133 1.106802 0.000000 16 H 1.993151 3.583612 4.398998 1.108871 1.803836 17 C 2.727013 1.844164 2.625852 2.829184 2.901938 18 H 3.683238 2.429209 3.005875 3.922018 3.987622 19 H 3.098093 2.455180 2.721733 2.952410 2.595716 16 17 18 19 16 H 0.000000 17 C 3.921518 0.000000 18 H 5.003515 1.104526 0.000000 19 H 4.048131 1.109302 1.751255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648162 0.7010850 0.5759364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170971197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777265653737E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184472 0.000097246 0.000229449 2 6 0.000154364 0.000023593 -0.000222688 3 6 0.000026363 -0.000065138 -0.000352994 4 6 0.000017374 -0.000051666 -0.000128360 5 6 0.000056318 0.000022484 0.000301646 6 6 0.000180658 0.000112851 0.000497454 7 1 0.000018178 0.000014126 0.000032015 8 1 0.000017229 0.000005887 -0.000036977 9 1 -0.000000064 -0.000000902 0.000042094 10 1 0.000004276 0.000009541 0.000076771 11 8 0.000138424 -0.000259935 -0.000666211 12 16 -0.000970619 0.000007888 0.000192374 13 8 0.000223133 0.000497816 0.001089818 14 6 -0.000066185 -0.000095045 -0.000319905 15 1 -0.000018743 -0.000006326 -0.000035116 16 1 -0.000005399 -0.000008216 -0.000026310 17 6 0.000012155 -0.000249800 -0.000530158 18 1 0.000011936 0.000008844 -0.000080733 19 1 0.000016131 -0.000063246 -0.000062172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089818 RMS 0.000271103 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018848897 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.76108 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953514 -1.080583 -0.221048 2 6 0 1.680035 -1.559830 0.094178 3 6 0 0.632322 -0.658770 0.334572 4 6 0 0.874494 0.728790 0.264499 5 6 0 2.152120 1.200081 -0.055539 6 6 0 3.190165 0.296233 -0.298086 7 1 0 3.765020 -1.782439 -0.409877 8 1 0 1.502434 -2.631852 0.152952 9 1 0 2.338228 2.271414 -0.122211 10 1 0 4.183137 0.664391 -0.550353 11 8 0 -1.345652 1.312321 -0.415603 12 16 0 -1.935793 -0.270878 -0.470090 13 8 0 -3.211531 -0.347912 0.237705 14 6 0 -0.283984 1.662282 0.478671 15 1 0 -0.656278 1.640676 1.520724 16 1 0 -0.064121 2.711567 0.195460 17 6 0 -0.738969 -1.128243 0.640425 18 1 0 -0.868004 -2.217808 0.512413 19 1 0 -1.005657 -0.938345 1.700541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423752 1.402641 0.000000 4 C 2.798555 2.432218 1.410276 0.000000 5 C 2.423025 2.803995 2.432549 1.398880 0.000000 6 C 1.399129 2.424734 2.802650 2.421970 1.397608 7 H 1.089404 2.156569 3.410372 3.887955 3.409168 8 H 2.156837 1.088222 2.164055 3.420623 3.892206 9 H 3.409432 3.893388 3.421219 2.161423 1.089420 10 H 2.159942 3.410000 3.891290 3.408115 2.157971 11 O 4.924091 4.202845 2.891426 2.394180 3.518047 12 S 4.962153 3.879949 2.719036 3.071916 4.364241 13 O 6.225354 5.041504 3.857618 4.225589 5.590261 14 C 4.300501 3.793047 2.499532 1.503113 2.536457 15 H 4.844545 4.211488 2.890484 2.180115 3.250512 16 H 4.864155 4.614886 3.444352 2.194806 2.694312 17 C 3.791943 2.517187 1.481347 2.488605 3.776751 18 H 4.054040 2.664649 2.170992 3.432230 4.596268 19 H 4.403155 3.190546 2.151048 2.894222 4.198599 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409627 2.481447 0.000000 9 H 2.158255 4.307228 4.981594 0.000000 10 H 1.088656 2.486269 4.306510 2.483852 0.000000 11 O 4.649719 5.974659 4.898096 3.817972 5.568257 12 S 5.160101 5.898111 4.217082 4.985130 6.190515 13 O 6.456292 7.151887 5.238800 6.147376 7.505126 14 C 3.813024 5.389810 4.662292 2.758278 4.691466 15 H 4.462143 5.915473 4.978487 3.473346 5.353731 16 H 4.082623 5.935053 5.568485 2.462911 4.773508 17 C 4.283460 4.670870 2.742691 4.648486 5.372022 18 H 4.842112 4.743952 2.433026 5.552998 5.911901 19 H 4.808702 5.284479 3.399046 4.980617 5.878680 11 12 13 14 15 11 O 0.000000 12 S 1.690489 0.000000 13 O 2.581605 1.460963 0.000000 14 C 1.431551 2.713987 3.559420 0.000000 15 H 2.081445 3.042127 3.482806 1.106771 0.000000 16 H 1.993392 3.583447 4.389577 1.108850 1.803824 17 C 2.727566 1.844101 2.623865 2.831997 2.906661 18 H 3.681192 2.428173 3.010664 3.923941 3.993672 19 H 3.107919 2.454038 2.711897 2.962606 2.608783 16 17 18 19 16 H 0.000000 17 C 3.923973 0.000000 18 H 5.004541 1.104622 0.000000 19 H 4.058771 1.109518 1.751463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706911 0.6999216 0.5750430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009907977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778643233319E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-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 0.000163902 0.000092634 0.000208096 2 6 0.000142002 0.000023627 -0.000213609 3 6 0.000022396 -0.000059599 -0.000327946 4 6 0.000014046 -0.000047694 -0.000115535 5 6 0.000045588 0.000020501 0.000292026 6 6 0.000160761 0.000104496 0.000468708 7 1 0.000016198 0.000013219 0.000028645 8 1 0.000016189 0.000006294 -0.000035534 9 1 -0.000000949 -0.000001517 0.000040806 10 1 0.000002109 0.000008285 0.000072366 11 8 0.000130559 -0.000253618 -0.000632487 12 16 -0.000901885 0.000001148 0.000196532 13 8 0.000242945 0.000479645 0.001015234 14 6 -0.000065803 -0.000088672 -0.000305545 15 1 -0.000018139 -0.000005317 -0.000034066 16 1 -0.000005338 -0.000007865 -0.000025611 17 6 0.000008735 -0.000236226 -0.000495821 18 1 0.000011244 0.000010543 -0.000075753 19 1 0.000015441 -0.000059885 -0.000060506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015234 RMS 0.000254874 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020165433 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.03038 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957875 -1.078407 -0.216254 2 6 0 1.682794 -1.559575 0.089174 3 6 0 0.632706 -0.660295 0.326727 4 6 0 0.874194 0.727543 0.261909 5 6 0 2.153531 1.200885 -0.048573 6 6 0 3.194039 0.298866 -0.286874 7 1 0 3.771106 -1.779016 -0.402225 8 1 0 1.505771 -2.631953 0.143114 9 1 0 2.339033 2.272593 -0.110760 10 1 0 4.188439 0.668663 -0.530936 11 8 0 -1.343142 1.308034 -0.427063 12 16 0 -1.943014 -0.270879 -0.469024 13 8 0 -3.209199 -0.339368 0.257074 14 6 0 -0.285630 1.660332 0.471378 15 1 0 -0.661793 1.639404 1.512023 16 1 0 -0.065534 2.709494 0.187972 17 6 0 -0.738216 -1.133782 0.628392 18 1 0 -0.865190 -2.222477 0.490515 19 1 0 -1.002924 -0.954347 1.691048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424058 1.402790 0.000000 4 C 2.798540 2.431991 1.410182 0.000000 5 C 2.422862 2.803695 2.432642 1.398983 0.000000 6 C 1.399157 2.424680 2.803020 2.422108 1.397527 7 H 1.089396 2.156542 3.410640 3.887932 3.409022 8 H 2.156677 1.088228 2.164114 3.420411 3.891912 9 H 3.409296 3.893088 3.421225 2.161438 1.089421 10 H 2.159993 3.409962 3.891652 3.408268 2.157959 11 O 4.923240 4.200711 2.889030 2.393373 3.518729 12 S 4.973401 3.888291 2.723821 3.076975 4.373162 13 O 6.229207 5.044669 3.855914 4.220476 5.587903 14 C 4.300449 3.793227 2.499915 1.503052 2.535931 15 H 4.845146 4.213675 2.892969 2.180260 3.248662 16 H 4.863394 4.614256 3.444164 2.194695 2.693715 17 C 3.791778 2.516614 1.481424 2.489720 3.777717 18 H 4.052683 2.663219 2.170468 3.432249 4.595943 19 H 4.397854 3.185182 2.150145 2.897372 4.199346 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409521 2.481258 0.000000 9 H 2.158159 4.307125 4.981300 0.000000 10 H 1.088646 2.486337 4.306404 2.483836 0.000000 11 O 4.650170 5.973779 4.895396 3.819534 5.569379 12 S 5.171760 5.910171 4.224157 4.993349 6.203330 13 O 6.457915 7.157648 5.244032 6.143331 7.507472 14 C 3.812693 5.389750 4.662680 2.757282 4.690984 15 H 4.460999 5.916126 4.981639 3.469772 5.351708 16 H 4.081840 5.934211 5.567949 2.462126 4.772641 17 C 4.284018 4.670384 2.741439 4.649645 5.372595 18 H 4.841367 4.742244 2.431010 5.552858 5.911110 19 H 4.805956 5.277617 3.391756 4.982804 5.875511 11 12 13 14 15 11 O 0.000000 12 S 1.689548 0.000000 13 O 2.581500 1.461209 0.000000 14 C 1.431658 2.713090 3.548518 0.000000 15 H 2.081850 3.035664 3.461172 1.106742 0.000000 16 H 1.993650 3.583183 4.379836 1.108829 1.803810 17 C 2.728073 1.844034 2.621970 2.834883 2.911564 18 H 3.678980 2.427171 3.015787 3.925871 3.999872 19 H 3.117774 2.452919 2.702245 2.972987 2.622206 16 17 18 19 16 H 0.000000 17 C 3.926479 0.000000 18 H 5.005529 1.104713 0.000000 19 H 4.069603 1.109732 1.751687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762835 0.6988325 0.5742214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881793826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779936607747E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 0.000145499 0.000087595 0.000190008 2 6 0.000131101 0.000023504 -0.000202906 3 6 0.000018952 -0.000054603 -0.000304495 4 6 0.000011237 -0.000044075 -0.000105281 5 6 0.000035703 0.000018015 0.000279499 6 6 0.000142542 0.000096113 0.000440190 7 1 0.000014378 0.000012356 0.000025857 8 1 0.000015270 0.000006629 -0.000033813 9 1 -0.000001775 -0.000002113 0.000039109 10 1 0.000000079 0.000007048 0.000068027 11 8 0.000120082 -0.000244617 -0.000594756 12 16 -0.000836436 -0.000002852 0.000199624 13 8 0.000259012 0.000458480 0.000940895 14 6 -0.000064220 -0.000082330 -0.000290815 15 1 -0.000017231 -0.000004350 -0.000032779 16 1 -0.000005178 -0.000007507 -0.000024875 17 6 0.000005574 -0.000223010 -0.000463366 18 1 0.000010570 0.000012370 -0.000070993 19 1 0.000014841 -0.000056653 -0.000059129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940895 RMS 0.000238750 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021693009 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29967 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.962072 -1.076234 -0.211566 2 6 0 1.685474 -1.559302 0.084117 3 6 0 0.633045 -0.661809 0.318934 4 6 0 0.873811 0.726298 0.259379 5 6 0 2.154802 1.201670 -0.041486 6 6 0 3.197722 0.301476 -0.275635 7 1 0 3.776982 -1.775597 -0.394810 8 1 0 1.509057 -2.632021 0.133162 9 1 0 2.339684 2.273743 -0.099103 10 1 0 4.193487 0.672896 -0.511483 11 8 0 -1.340683 1.303652 -0.438549 12 16 0 -1.950104 -0.270912 -0.467882 13 8 0 -3.206437 -0.330665 0.276369 14 6 0 -0.287336 1.658423 0.463979 15 1 0 -0.667383 1.638347 1.503200 16 1 0 -0.066984 2.707412 0.180215 17 6 0 -0.737487 -1.139352 0.616356 18 1 0 -0.862385 -2.227064 0.468480 19 1 0 -1.000207 -0.970513 1.681462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424365 1.402940 0.000000 4 C 2.798525 2.431765 1.410090 0.000000 5 C 2.422696 2.803393 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803390 2.422246 1.397447 7 H 1.089388 2.156515 3.410908 3.887910 3.408875 8 H 2.156517 1.088234 2.164173 3.420200 3.891616 9 H 3.409158 3.892787 3.421232 2.161453 1.089422 10 H 2.160043 3.409923 3.892014 3.408421 2.157947 11 O 4.922305 4.198490 2.886593 2.392577 3.519443 12 S 4.984347 3.896419 2.728468 3.081855 4.381845 13 O 6.232533 5.047505 3.853971 4.214959 5.584977 14 C 4.300391 3.793420 2.500323 1.502991 2.535381 15 H 4.845856 4.216005 2.895569 2.180414 3.246764 16 H 4.862577 4.613588 3.443971 2.194579 2.693092 17 C 3.791593 2.516024 1.481509 2.490856 3.778688 18 H 4.051339 2.661809 2.169954 3.432265 4.595618 19 H 4.392537 3.179790 2.149254 2.900591 4.200120 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409414 2.481068 0.000000 9 H 2.158062 4.307020 4.981004 0.000000 10 H 1.088635 2.486405 4.306299 2.483819 0.000000 11 O 4.650593 5.972787 4.892586 3.821178 5.570477 12 S 5.183116 5.921902 4.231061 5.001354 6.215818 13 O 6.458913 7.162852 5.249060 6.138679 7.509110 14 C 3.812343 5.389684 4.663087 2.756249 4.690476 15 H 4.459879 5.916912 4.984971 3.466058 5.349683 16 H 4.081009 5.933305 5.567375 2.461329 4.771721 17 C 4.284566 4.669871 2.740163 4.650815 5.373153 18 H 4.840628 4.740550 2.429025 5.552716 5.910325 19 H 4.803206 5.270730 3.384412 4.985025 5.872330 11 12 13 14 15 11 O 0.000000 12 S 1.688641 0.000000 13 O 2.581306 1.461456 0.000000 14 C 1.431768 2.712102 3.537347 0.000000 15 H 2.082245 3.029160 3.439320 1.106716 0.000000 16 H 1.993921 3.582818 4.369820 1.108808 1.803793 17 C 2.728542 1.843963 2.620168 2.837852 2.916680 18 H 3.676606 2.426198 3.021228 3.927813 4.006255 19 H 3.127651 2.451821 2.692795 2.983581 2.636039 16 17 18 19 16 H 0.000000 17 C 3.929045 0.000000 18 H 5.006477 1.104800 0.000000 19 H 4.080659 1.109945 1.751925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815959 0.6978114 0.5734645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782055560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781146040296E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-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 0.000128867 0.000082184 0.000174516 2 6 0.000121338 0.000023255 -0.000190876 3 6 0.000015964 -0.000050043 -0.000282290 4 6 0.000009013 -0.000040684 -0.000097012 5 6 0.000026642 0.000015181 0.000264632 6 6 0.000125803 0.000087745 0.000411773 7 1 0.000012684 0.000011517 0.000023547 8 1 0.000014444 0.000006891 -0.000031855 9 1 -0.000002529 -0.000002675 0.000037067 10 1 -0.000001826 0.000005834 0.000063730 11 8 0.000107794 -0.000233326 -0.000554133 12 16 -0.000773872 -0.000004644 0.000201649 13 8 0.000271489 0.000434529 0.000866963 14 6 -0.000061630 -0.000076017 -0.000275600 15 1 -0.000016097 -0.000003436 -0.000031281 16 1 -0.000004935 -0.000007140 -0.000024072 17 6 0.000002629 -0.000210007 -0.000432355 18 1 0.000009912 0.000014344 -0.000066382 19 1 0.000014311 -0.000053507 -0.000058020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866963 RMS 0.000222711 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023477988 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.56897 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.966129 -1.074067 -0.206933 2 6 0 1.688091 -1.559015 0.079035 3 6 0 0.633344 -0.663314 0.311172 4 6 0 0.873345 0.725048 0.256869 5 6 0 2.155935 1.202429 -0.034320 6 6 0 3.201227 0.304055 -0.264366 7 1 0 3.782683 -1.772187 -0.387535 8 1 0 1.512313 -2.632059 0.123149 9 1 0 2.340173 2.274853 -0.087311 10 1 0 4.198296 0.677079 -0.491984 11 8 0 -1.338312 1.299205 -0.450010 12 16 0 -1.957073 -0.270962 -0.466664 13 8 0 -3.203254 -0.321837 0.295584 14 6 0 -0.289088 1.656559 0.456470 15 1 0 -0.672987 1.637513 1.494270 16 1 0 -0.068456 2.705324 0.172178 17 6 0 -0.736781 -1.144962 0.604280 18 1 0 -0.859587 -2.231568 0.446242 19 1 0 -0.997497 -0.986880 1.671748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424672 1.403089 0.000000 4 C 2.798513 2.431539 1.410000 0.000000 5 C 2.422529 2.803088 2.432827 1.399186 0.000000 6 C 1.399211 2.424569 2.803760 2.422386 1.397366 7 H 1.089380 2.156488 3.411176 3.887890 3.408725 8 H 2.156356 1.088241 2.164231 3.419990 3.891317 9 H 3.409017 3.892483 3.421239 2.161467 1.089424 10 H 2.160093 3.409883 3.892376 3.408575 2.157935 11 O 4.921353 4.196240 2.884147 2.391811 3.520217 12 S 4.995033 3.904368 2.732989 3.086551 4.390289 13 O 6.235355 5.050026 3.851796 4.209052 5.581499 14 C 4.300332 3.793627 2.500760 1.502931 2.534807 15 H 4.846641 4.218456 2.898280 2.180572 3.244794 16 H 4.861710 4.612886 3.443772 2.194459 2.692443 17 C 3.791389 2.515418 1.481600 2.492014 3.779664 18 H 4.050006 2.660420 2.169449 3.432272 4.595286 19 H 4.387182 3.174343 2.148372 2.903899 4.200938 6 7 8 9 10 6 C 0.000000 7 H 2.159640 0.000000 8 H 3.409305 2.480878 0.000000 9 H 2.157963 4.306913 4.980705 0.000000 10 H 1.088625 2.486473 4.306192 2.483799 0.000000 11 O 4.651042 5.971762 4.889725 3.822916 5.571609 12 S 5.194191 5.933357 4.237841 5.009132 6.228000 13 O 6.459307 7.167529 5.253897 6.133432 7.510062 14 C 3.811976 5.389615 4.663517 2.755176 4.689942 15 H 4.458749 5.917790 4.988462 3.462187 5.347620 16 H 4.080133 5.932339 5.566766 2.460515 4.770750 17 C 4.285102 4.669332 2.738862 4.651997 5.373696 18 H 4.839892 4.738870 2.427075 5.552564 5.909541 19 H 4.800451 5.263788 3.376968 4.987307 5.869136 11 12 13 14 15 11 O 0.000000 12 S 1.687770 0.000000 13 O 2.581026 1.461704 0.000000 14 C 1.431880 2.711031 3.525946 0.000000 15 H 2.082627 3.022651 3.417331 1.106694 0.000000 16 H 1.994197 3.582355 4.359574 1.108787 1.803775 17 C 2.728978 1.843884 2.618457 2.840914 2.922040 18 H 3.674071 2.425251 3.026969 3.929771 4.012850 19 H 3.137546 2.450741 2.683556 2.994414 2.650329 16 17 18 19 16 H 0.000000 17 C 3.931675 0.000000 18 H 5.007384 1.104884 0.000000 19 H 4.091967 1.110158 1.752178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866284 0.6968530 0.5727661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706581219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782271686494E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-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 0.000113659 0.000076441 0.000161043 2 6 0.000112482 0.000022898 -0.000177787 3 6 0.000013360 -0.000045810 -0.000261026 4 6 0.000007374 -0.000037441 -0.000090195 5 6 0.000018423 0.000012133 0.000247918 6 6 0.000110372 0.000079467 0.000383382 7 1 0.000011083 0.000010693 0.000021607 8 1 0.000013681 0.000007084 -0.000029719 9 1 -0.000003206 -0.000003193 0.000034756 10 1 -0.000003616 0.000004646 0.000059450 11 8 0.000094402 -0.000220151 -0.000511613 12 16 -0.000713878 -0.000004755 0.000202676 13 8 0.000280563 0.000408109 0.000793560 14 6 -0.000058223 -0.000069746 -0.000259838 15 1 -0.000014801 -0.000002585 -0.000029600 16 1 -0.000004629 -0.000006767 -0.000023175 17 6 -0.000000150 -0.000197094 -0.000402424 18 1 0.000009267 0.000016474 -0.000061859 19 1 0.000013838 -0.000050403 -0.000057155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793560 RMS 0.000206764 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025584293 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.83827 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.970063 -1.071914 -0.202314 2 6 0 1.690659 -1.558717 0.073953 3 6 0 0.633605 -0.664814 0.303423 4 6 0 0.872797 0.723792 0.254347 5 6 0 2.156931 1.203155 -0.027113 6 6 0 3.204563 0.306598 -0.253064 7 1 0 3.788238 -1.768792 -0.380312 8 1 0 1.515556 -2.632070 0.113123 9 1 0 2.340498 2.275916 -0.075448 10 1 0 4.202875 0.681205 -0.472434 11 8 0 -1.336060 1.294719 -0.461402 12 16 0 -1.963930 -0.271012 -0.465370 13 8 0 -3.199654 -0.312915 0.314716 14 6 0 -0.290872 1.654741 0.448852 15 1 0 -0.678552 1.636907 1.485248 16 1 0 -0.069932 2.703230 0.163855 17 6 0 -0.736094 -1.150614 0.592130 18 1 0 -0.856797 -2.235982 0.423738 19 1 0 -0.994787 -1.003484 1.661874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424981 1.403239 0.000000 4 C 2.798504 2.431314 1.409910 0.000000 5 C 2.422359 2.802778 2.432917 1.399289 0.000000 6 C 1.399236 2.424510 2.804130 2.422530 1.397284 7 H 1.089372 2.156461 3.411446 3.887873 3.408575 8 H 2.156195 1.088247 2.164289 3.419779 3.891013 9 H 3.408873 3.892174 3.421245 2.161481 1.089425 10 H 2.160143 3.409842 3.892738 3.408731 2.157923 11 O 4.920444 4.194011 2.881720 2.391088 3.521076 12 S 5.005490 3.912170 2.737391 3.091059 4.398492 13 O 6.237692 5.052242 3.849394 4.202768 5.577483 14 C 4.300274 3.793854 2.501229 1.502872 2.534207 15 H 4.847470 4.221010 2.901101 2.180729 3.242736 16 H 4.860798 4.612153 3.443569 2.194334 2.691767 17 C 3.791165 2.514793 1.481698 2.493196 3.780646 18 H 4.048685 2.659054 2.168950 3.432266 4.594942 19 H 4.381770 3.168815 2.147498 2.907315 4.201815 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409195 2.480688 0.000000 9 H 2.157862 4.306803 4.980403 0.000000 10 H 1.088614 2.486543 4.306084 2.483777 0.000000 11 O 4.651564 5.970770 4.886867 3.824759 5.572820 12 S 5.205001 5.944578 4.244534 5.016670 6.239893 13 O 6.459115 7.171699 5.258548 6.127606 7.510348 14 C 3.811593 5.389547 4.663973 2.754061 4.689382 15 H 4.457582 5.918725 4.992093 3.458145 5.345486 16 H 4.079213 5.931321 5.566127 2.459681 4.769730 17 C 4.285627 4.668765 2.737533 4.653191 5.374224 18 H 4.839155 4.737205 2.425165 5.552396 5.908756 19 H 4.797691 5.256761 3.369383 4.989676 5.865930 11 12 13 14 15 11 O 0.000000 12 S 1.686936 0.000000 13 O 2.580665 1.461952 0.000000 14 C 1.431990 2.709881 3.514354 0.000000 15 H 2.082992 3.016167 3.395277 1.106676 0.000000 16 H 1.994474 3.581797 4.349144 1.108768 1.803758 17 C 2.729386 1.843797 2.616835 2.844077 2.927668 18 H 3.671379 2.424327 3.032994 3.931747 4.019682 19 H 3.147460 2.449677 2.674539 3.005508 2.665120 16 17 18 19 16 H 0.000000 17 C 3.934375 0.000000 18 H 5.008245 1.104966 0.000000 19 H 4.103553 1.110369 1.752448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913797 0.6959529 0.5721210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651748440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783313722191E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-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 0.000099620 0.000070452 0.000149070 2 6 0.000104291 0.000022465 -0.000163913 3 6 0.000011081 -0.000041857 -0.000240438 4 6 0.000006312 -0.000034264 -0.000084397 5 6 0.000011033 0.000008989 0.000229854 6 6 0.000096119 0.000071322 0.000354959 7 1 0.000009554 0.000009876 0.000019943 8 1 0.000012961 0.000007212 -0.000027448 9 1 -0.000003798 -0.000003657 0.000032240 10 1 -0.000005301 0.000003493 0.000055170 11 8 0.000080522 -0.000205488 -0.000468038 12 16 -0.000656134 -0.000003678 0.000202704 13 8 0.000286342 0.000379606 0.000720865 14 6 -0.000054186 -0.000063546 -0.000243506 15 1 -0.000013401 -0.000001809 -0.000027773 16 1 -0.000004275 -0.000006390 -0.000022171 17 6 -0.000002785 -0.000184176 -0.000373244 18 1 0.000008633 0.000018764 -0.000057364 19 1 0.000013413 -0.000047316 -0.000056512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720865 RMS 0.000190931 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028092691 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.10757 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973890 -1.069780 -0.197670 2 6 0 1.693187 -1.558412 0.068895 3 6 0 0.633832 -0.666311 0.295670 4 6 0 0.872170 0.722526 0.251785 5 6 0 2.157790 1.203843 -0.019895 6 6 0 3.207740 0.309097 -0.241728 7 1 0 3.793669 -1.765418 -0.373068 8 1 0 1.518798 -2.632057 0.103128 9 1 0 2.340655 2.276926 -0.063568 10 1 0 4.207235 0.685266 -0.452830 11 8 0 -1.333952 1.290220 -0.472690 12 16 0 -1.970685 -0.271049 -0.464000 13 8 0 -3.195643 -0.303933 0.333764 14 6 0 -0.292676 1.652975 0.441124 15 1 0 -0.684034 1.636532 1.476146 16 1 0 -0.071397 2.701133 0.155244 17 6 0 -0.735426 -1.156313 0.579877 18 1 0 -0.854013 -2.240301 0.400909 19 1 0 -0.992071 -1.020356 1.651808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425293 1.403390 0.000000 4 C 2.798499 2.431089 1.409822 0.000000 5 C 2.422186 2.802462 2.433004 1.399392 0.000000 6 C 1.399260 2.424448 2.804500 2.422678 1.397202 7 H 1.089364 2.156435 3.411718 3.887861 3.408422 8 H 2.156033 1.088254 2.164346 3.419569 3.890703 9 H 3.408725 3.891860 3.421248 2.161494 1.089428 10 H 2.160193 3.409799 3.893100 3.408890 2.157911 11 O 4.919628 4.191848 2.879334 2.390422 3.522038 12 S 5.015748 3.919851 2.741685 3.095377 4.406455 13 O 6.239558 5.054159 3.846771 4.196122 5.572944 14 C 4.300221 3.794102 2.501731 1.502814 2.533583 15 H 4.848318 4.223647 2.904028 2.180880 3.240575 16 H 4.859846 4.611392 3.443362 2.194203 2.691064 17 C 3.790922 2.514149 1.481803 2.494402 3.781635 18 H 4.047377 2.657712 2.168456 3.432243 4.594580 19 H 4.376284 3.163183 2.146630 2.910858 4.202771 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409081 2.480497 0.000000 9 H 2.157759 4.306690 4.980095 0.000000 10 H 1.088604 2.486614 4.305974 2.483752 0.000000 11 O 4.652195 5.969870 4.884057 3.826710 5.574148 12 S 5.215559 5.955601 4.251174 5.023960 6.251509 13 O 6.458352 7.175377 5.263014 6.121217 7.509983 14 C 3.811194 5.389483 4.664459 2.752900 4.688796 15 H 4.456352 5.919686 4.995848 3.453921 5.343254 16 H 4.078254 5.930255 5.565460 2.458826 4.768665 17 C 4.286142 4.668170 2.736172 4.654398 5.374736 18 H 4.838414 4.735558 2.423299 5.552205 5.907965 19 H 4.794929 5.249624 3.361615 4.992159 5.862716 11 12 13 14 15 11 O 0.000000 12 S 1.686139 0.000000 13 O 2.580229 1.462200 0.000000 14 C 1.432098 2.708659 3.502604 0.000000 15 H 2.083336 3.009735 3.373221 1.106663 0.000000 16 H 1.994749 3.581149 4.338571 1.108750 1.803742 17 C 2.729772 1.843701 2.615300 2.847346 2.933585 18 H 3.668528 2.423423 3.039287 3.933741 4.026768 19 H 3.157394 2.448630 2.665751 3.016887 2.680447 16 17 18 19 16 H 0.000000 17 C 3.937148 0.000000 18 H 5.009053 1.105045 0.000000 19 H 4.115438 1.110580 1.752733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958464 0.6951074 0.5715246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614411778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784272432894E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-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 0.000086499 0.000064256 0.000138131 2 6 0.000096646 0.000021962 -0.000149522 3 6 0.000009089 -0.000038082 -0.000220357 4 6 0.000005785 -0.000031135 -0.000079219 5 6 0.000004493 0.000005838 0.000210849 6 6 0.000082912 0.000063421 0.000326503 7 1 0.000008082 0.000009064 0.000018477 8 1 0.000012267 0.000007278 -0.000025078 9 1 -0.000004299 -0.000004062 0.000029572 10 1 -0.000006873 0.000002380 0.000050895 11 8 0.000066656 -0.000189773 -0.000424163 12 16 -0.000600457 -0.000001791 0.000201824 13 8 0.000289006 0.000349439 0.000648995 14 6 -0.000049660 -0.000057439 -0.000226588 15 1 -0.000011954 -0.000001112 -0.000025828 16 1 -0.000003894 -0.000006014 -0.000021053 17 6 -0.000005337 -0.000171246 -0.000344522 18 1 0.000008018 0.000021214 -0.000052853 19 1 0.000013024 -0.000044199 -0.000056064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648995 RMS 0.000175251 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031107294 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.37687 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977621 -1.067669 -0.192968 2 6 0 1.695684 -1.558102 0.063882 3 6 0 0.634026 -0.667805 0.287902 4 6 0 0.871465 0.721249 0.249160 5 6 0 2.158515 1.204489 -0.012697 6 6 0 3.210763 0.311548 -0.230358 7 1 0 3.798995 -1.762072 -0.365736 8 1 0 1.522051 -2.632022 0.093206 9 1 0 2.340645 2.277878 -0.051723 10 1 0 4.211382 0.689255 -0.433174 11 8 0 -1.332010 1.285730 -0.483846 12 16 0 -1.977344 -0.271061 -0.462553 13 8 0 -3.191225 -0.294921 0.352726 14 6 0 -0.294489 1.651263 0.433289 15 1 0 -0.689396 1.636391 1.466979 16 1 0 -0.072838 2.699036 0.146345 17 6 0 -0.734774 -1.162058 0.567491 18 1 0 -0.851234 -2.244515 0.377703 19 1 0 -0.989348 -1.037526 1.641519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425606 1.403542 0.000000 4 C 2.798500 2.430865 1.409733 0.000000 5 C 2.422011 2.802139 2.433086 1.399496 0.000000 6 C 1.399283 2.424383 2.804870 2.422830 1.397120 7 H 1.089357 2.156408 3.411992 3.887854 3.408268 8 H 2.155871 1.088261 2.164404 3.419358 3.890387 9 H 3.408574 3.891540 3.421248 2.161507 1.089431 10 H 2.160242 3.409753 3.893460 3.409053 2.157898 11 O 4.918945 4.189787 2.877011 2.389820 3.523117 12 S 5.025827 3.927434 2.745877 3.099504 4.414176 13 O 6.240960 5.055782 3.843929 4.189126 5.567897 14 C 4.300175 3.794374 2.502270 1.502758 2.532932 15 H 4.849163 4.226354 2.907058 2.181021 3.238299 16 H 4.858859 4.610607 3.443154 2.194065 2.690335 17 C 3.790658 2.513483 1.481915 2.495633 3.782630 18 H 4.046080 2.656396 2.167967 3.432196 4.594196 19 H 4.370709 3.157425 2.145768 2.914546 4.203821 6 7 8 9 10 6 C 0.000000 7 H 2.159686 0.000000 8 H 3.408965 2.480306 0.000000 9 H 2.157654 4.306575 4.979781 0.000000 10 H 1.088593 2.486688 4.305863 2.483724 0.000000 11 O 4.652964 5.969109 4.881335 3.828770 5.575620 12 S 5.225878 5.966454 4.257789 5.030994 6.262858 13 O 6.457030 7.178572 5.267291 6.114282 7.508983 14 C 3.810782 5.389426 4.664977 2.751693 4.688186 15 H 4.455042 5.920646 4.999710 3.449508 5.340905 16 H 4.077259 5.929149 5.564770 2.457947 4.767557 17 C 4.286647 4.667547 2.734776 4.655619 5.375235 18 H 4.837667 4.733930 2.421484 5.551985 5.907166 19 H 4.792166 5.242354 3.353627 4.994780 5.859498 11 12 13 14 15 11 O 0.000000 12 S 1.685380 0.000000 13 O 2.579726 1.462449 0.000000 14 C 1.432201 2.707372 3.490730 0.000000 15 H 2.083659 3.003378 3.351220 1.106656 0.000000 16 H 1.995016 3.580415 4.327898 1.108735 1.803727 17 C 2.730140 1.843596 2.613848 2.850726 2.939806 18 H 3.665520 2.422534 3.045833 3.935752 4.034123 19 H 3.167351 2.447596 2.657200 3.028571 2.696344 16 17 18 19 16 H 0.000000 17 C 3.939996 0.000000 18 H 5.009803 1.105122 0.000000 19 H 4.127643 1.110789 1.753034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000240 0.6943134 0.5709729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591880520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785148274881E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-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 0.000074152 0.000057946 0.000127845 2 6 0.000089385 0.000021411 -0.000134834 3 6 0.000007339 -0.000034488 -0.000200605 4 6 0.000005753 -0.000027999 -0.000074342 5 6 -0.000001222 0.000002765 0.000191269 6 6 0.000070686 0.000055785 0.000298043 7 1 0.000006647 0.000008263 0.000017131 8 1 0.000011583 0.000007292 -0.000022658 9 1 -0.000004709 -0.000004408 0.000026827 10 1 -0.000008342 0.000001316 0.000046621 11 8 0.000053244 -0.000173324 -0.000380557 12 16 -0.000546689 0.000000457 0.000199995 13 8 0.000288679 0.000318071 0.000578154 14 6 -0.000044818 -0.000051470 -0.000209163 15 1 -0.000010494 -0.000000503 -0.000023806 16 1 -0.000003497 -0.000005644 -0.000019813 17 6 -0.000007779 -0.000158264 -0.000316034 18 1 0.000007414 0.000023826 -0.000048272 19 1 0.000012667 -0.000041033 -0.000055799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578154 RMS 0.000159772 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034771327 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.64617 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.981265 -1.065589 -0.188181 2 6 0 1.698155 -1.557790 0.058935 3 6 0 0.634191 -0.669295 0.280110 4 6 0 0.870686 0.719961 0.246455 5 6 0 2.159109 1.205089 -0.005542 6 6 0 3.213637 0.313944 -0.218956 7 1 0 3.804227 -1.758761 -0.358263 8 1 0 1.525319 -2.631968 0.083394 9 1 0 2.340467 2.278770 -0.039954 10 1 0 4.215319 0.693166 -0.413469 11 8 0 -1.330249 1.281269 -0.494847 12 16 0 -1.983912 -0.271037 -0.461030 13 8 0 -3.186403 -0.285909 0.371602 14 6 0 -0.296304 1.649611 0.425348 15 1 0 -0.694608 1.636489 1.457756 16 1 0 -0.074243 2.696942 0.137160 17 6 0 -0.734139 -1.167850 0.554949 18 1 0 -0.848461 -2.248611 0.354072 19 1 0 -0.986616 -1.055019 1.630978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425923 1.403696 0.000000 4 C 2.798507 2.430642 1.409644 0.000000 5 C 2.421833 2.801809 2.433164 1.399601 0.000000 6 C 1.399305 2.424314 2.805239 2.422989 1.397037 7 H 1.089349 2.156382 3.412270 3.887854 3.408113 8 H 2.155707 1.088268 2.164461 3.419146 3.890064 9 H 3.408420 3.891213 3.421243 2.161520 1.089434 10 H 2.160292 3.409704 3.893820 3.409221 2.157886 11 O 4.918429 4.187859 2.874767 2.389291 3.524322 12 S 5.035746 3.934935 2.749975 3.103440 4.421656 13 O 6.241905 5.057109 3.840871 4.181795 5.562356 14 C 4.300137 3.794673 2.502846 1.502703 2.532255 15 H 4.849987 4.229117 2.910188 2.181151 3.235900 16 H 4.857841 4.609801 3.442944 2.193921 2.689582 17 C 3.790373 2.512795 1.482033 2.496891 3.783632 18 H 4.044797 2.655107 2.167479 3.432123 4.593783 19 H 4.365035 3.151522 2.144911 2.918395 4.204981 6 7 8 9 10 6 C 0.000000 7 H 2.159702 0.000000 8 H 3.408846 2.480115 0.000000 9 H 2.157546 4.306457 4.979460 0.000000 10 H 1.088582 2.486763 4.305750 2.483691 0.000000 11 O 4.653895 5.968525 4.878735 3.830939 5.577259 12 S 5.235964 5.977159 4.264398 5.037765 6.273947 13 O 6.455160 7.181288 5.271374 6.106820 7.507357 14 C 3.810356 5.389378 4.665529 2.750438 4.687552 15 H 4.453635 5.921584 5.003665 3.444901 5.338420 16 H 4.076230 5.928007 5.564061 2.457044 4.766410 17 C 4.287141 4.666893 2.733342 4.656856 5.375719 18 H 4.836909 4.732322 2.419724 5.551729 5.906356 19 H 4.789409 5.234931 3.345385 4.997564 5.856282 11 12 13 14 15 11 O 0.000000 12 S 1.684658 0.000000 13 O 2.579164 1.462697 0.000000 14 C 1.432298 2.706026 3.478764 0.000000 15 H 2.083958 2.997115 3.329322 1.106655 0.000000 16 H 1.995273 3.579604 4.317164 1.108722 1.803715 17 C 2.730495 1.843480 2.612477 2.854222 2.946344 18 H 3.662354 2.421660 3.052618 3.937777 4.041755 19 H 3.177335 2.446575 2.648891 3.040575 2.712837 16 17 18 19 16 H 0.000000 17 C 3.942922 0.000000 18 H 5.010485 1.105198 0.000000 19 H 4.140184 1.110998 1.753351 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039071 0.6935688 0.5704631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581908942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785941912647E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-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 0.000062467 0.000051595 0.000117910 2 6 0.000082410 0.000020836 -0.000120098 3 6 0.000005778 -0.000031042 -0.000181102 4 6 0.000006179 -0.000024860 -0.000069536 5 6 -0.000006126 -0.000000155 0.000171472 6 6 0.000059365 0.000048472 0.000269620 7 1 0.000005246 0.000007477 0.000015856 8 1 0.000010900 0.000007253 -0.000020227 9 1 -0.000005027 -0.000004693 0.000024051 10 1 -0.000009701 0.000000306 0.000042349 11 8 0.000040631 -0.000156497 -0.000337730 12 16 -0.000494670 0.000002760 0.000197224 13 8 0.000285456 0.000285951 0.000508536 14 6 -0.000039796 -0.000045680 -0.000191281 15 1 -0.000009053 0.000000018 -0.000021735 16 1 -0.000003099 -0.000005284 -0.000018459 17 6 -0.000010121 -0.000145243 -0.000287570 18 1 0.000006827 0.000026584 -0.000043593 19 1 0.000012333 -0.000037799 -0.000055689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508536 RMS 0.000144546 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039266384 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.91547 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984826 -1.063543 -0.183286 2 6 0 1.700605 -1.557479 0.054072 3 6 0 0.634327 -0.670781 0.272289 4 6 0 0.869835 0.718663 0.243654 5 6 0 2.159573 1.205641 0.001549 6 6 0 3.216365 0.316282 -0.207527 7 1 0 3.809371 -1.755494 -0.350603 8 1 0 1.528608 -2.631897 0.073726 9 1 0 2.340125 2.279598 -0.028300 10 1 0 4.219051 0.696991 -0.393725 11 8 0 -1.328682 1.276856 -0.505677 12 16 0 -1.990393 -0.270970 -0.459430 13 8 0 -3.181181 -0.276927 0.390389 14 6 0 -0.298110 1.648021 0.417305 15 1 0 -0.699647 1.636826 1.448489 16 1 0 -0.075602 2.694854 0.127695 17 6 0 -0.733520 -1.173688 0.542229 18 1 0 -0.845692 -2.252575 0.329976 19 1 0 -0.983873 -1.072854 1.620158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426243 1.403851 0.000000 4 C 2.798521 2.430420 1.409553 0.000000 5 C 2.421652 2.801471 2.433235 1.399709 0.000000 6 C 1.399327 2.424241 2.805608 2.423154 1.396954 7 H 1.089342 2.156355 3.412550 3.887861 3.407956 8 H 2.155542 1.088276 2.164518 3.418934 3.889733 9 H 3.408262 3.890878 3.421234 2.161534 1.089438 10 H 2.160341 3.409652 3.894178 3.409394 2.157873 11 O 4.918105 4.186090 2.872617 2.388840 3.525659 12 S 5.045516 3.942367 2.753982 3.107186 4.428894 13 O 6.242396 5.058137 3.837600 4.174143 5.556335 14 C 4.300111 3.795000 2.503460 1.502650 2.531553 15 H 4.850775 4.231925 2.913415 2.181267 3.233372 16 H 4.856797 4.608977 3.442733 2.193771 2.688806 17 C 3.790066 2.512082 1.482157 2.498177 3.784643 18 H 4.043526 2.653848 2.166992 3.432017 4.593336 19 H 4.359252 3.145459 2.144059 2.922419 4.206268 6 7 8 9 10 6 C 0.000000 7 H 2.159718 0.000000 8 H 3.408723 2.479924 0.000000 9 H 2.157436 4.306336 4.979132 0.000000 10 H 1.088572 2.486841 4.305635 2.483655 0.000000 11 O 4.655002 5.968148 4.876286 3.833214 5.579079 12 S 5.245822 5.987731 4.271019 5.044269 6.284780 13 O 6.452751 7.183526 5.275251 6.098848 7.505117 14 C 3.809918 5.389341 4.666117 2.749134 4.686893 15 H 4.452120 5.922483 5.007703 3.440098 5.335788 16 H 4.075172 5.926836 5.563334 2.456117 4.765226 17 C 4.287625 4.666209 2.731866 4.658109 5.376189 18 H 4.836139 4.730739 2.418026 5.551431 5.905532 19 H 4.786662 5.227341 3.336859 5.000532 5.853076 11 12 13 14 15 11 O 0.000000 12 S 1.683973 0.000000 13 O 2.578551 1.462944 0.000000 14 C 1.432389 2.704628 3.466735 0.000000 15 H 2.084233 2.990964 3.307573 1.106661 0.000000 16 H 1.995517 3.578722 4.306404 1.108712 1.803705 17 C 2.730840 1.843354 2.611184 2.857837 2.953209 18 H 3.659026 2.420797 3.059631 3.939812 4.049671 19 H 3.187351 2.445565 2.640832 3.052915 2.729949 16 17 18 19 16 H 0.000000 17 C 3.945924 0.000000 18 H 5.011089 1.105274 0.000000 19 H 4.153075 1.111205 1.753683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074893 0.6928718 0.5699926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582644391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786654241385E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-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 0.000051370 0.000045279 0.000108063 2 6 0.000075639 0.000020251 -0.000105524 3 6 0.000004384 -0.000027748 -0.000161781 4 6 0.000007012 -0.000021699 -0.000064618 5 6 -0.000010246 -0.000002878 0.000151759 6 6 0.000048907 0.000041530 0.000241318 7 1 0.000003872 0.000006711 0.000014606 8 1 0.000010210 0.000007171 -0.000017814 9 1 -0.000005255 -0.000004920 0.000021285 10 1 -0.000010946 -0.000000642 0.000038092 11 8 0.000029077 -0.000139604 -0.000296080 12 16 -0.000444351 0.000004843 0.000193563 13 8 0.000279497 0.000253523 0.000440311 14 6 -0.000034707 -0.000040112 -0.000173028 15 1 -0.000007661 0.000000446 -0.000019646 16 1 -0.000002711 -0.000004939 -0.000016994 17 6 -0.000012373 -0.000132211 -0.000259012 18 1 0.000006257 0.000029478 -0.000038783 19 1 0.000012021 -0.000034479 -0.000055716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444351 RMS 0.000129635 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044864404 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.18477 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988307 -1.061536 -0.178265 2 6 0 1.703035 -1.557169 0.049310 3 6 0 0.634437 -0.672262 0.264434 4 6 0 0.868916 0.717356 0.240748 5 6 0 2.159910 1.206144 0.008557 6 6 0 3.218949 0.318558 -0.196074 7 1 0 3.814432 -1.752276 -0.342720 8 1 0 1.531917 -2.631813 0.064234 9 1 0 2.339620 2.280362 -0.016792 10 1 0 4.222578 0.700727 -0.373951 11 8 0 -1.327318 1.272507 -0.516320 12 16 0 -1.996790 -0.270851 -0.457753 13 8 0 -3.175563 -0.268001 0.409086 14 6 0 -0.299902 1.646498 0.409163 15 1 0 -0.704494 1.637405 1.439187 16 1 0 -0.076906 2.692777 0.117955 17 6 0 -0.732916 -1.179568 0.529315 18 1 0 -0.842928 -2.256390 0.305380 19 1 0 -0.981123 -1.091050 1.609033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426566 1.404009 0.000000 4 C 2.798544 2.430199 1.409461 0.000000 5 C 2.421470 2.801124 2.433300 1.399818 0.000000 6 C 1.399347 2.424162 2.805975 2.423325 1.396870 7 H 1.089335 2.156329 3.412834 3.887876 3.407798 8 H 2.155376 1.088284 2.164576 3.418722 3.889394 9 H 3.408101 3.890535 3.421218 2.161547 1.089442 10 H 2.160391 3.409596 3.894534 3.409572 2.157859 11 O 4.917993 4.184500 2.870572 2.388470 3.527132 12 S 5.055145 3.949738 2.757905 3.110744 4.435889 13 O 6.242433 5.058864 3.834116 4.166182 5.549846 14 C 4.300098 3.795357 2.504114 1.502600 2.530825 15 H 4.851516 4.234767 2.916734 2.181367 3.230711 16 H 4.855733 4.608138 3.442521 2.193615 2.688008 17 C 3.789736 2.511343 1.482286 2.499491 3.785663 18 H 4.042271 2.652623 2.166505 3.431873 4.592851 19 H 4.353353 3.139220 2.143213 2.926632 4.207696 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408596 2.479733 0.000000 9 H 2.157322 4.306213 4.978797 0.000000 10 H 1.088561 2.486922 4.305518 2.483615 0.000000 11 O 4.656298 5.968001 4.874010 3.835588 5.581088 12 S 5.255455 5.998179 4.277660 5.050504 6.295357 13 O 6.449809 7.185284 5.278910 6.090383 7.502270 14 C 3.809468 5.389318 4.666742 2.747781 4.686211 15 H 4.450487 5.923329 5.011811 3.435098 5.332998 16 H 4.074087 5.925641 5.562594 2.455166 4.764010 17 C 4.288100 4.665492 2.730345 4.659380 5.376645 18 H 4.835355 4.729183 2.416398 5.551084 5.904692 19 H 4.783932 5.219570 3.328021 5.003705 5.849888 11 12 13 14 15 11 O 0.000000 12 S 1.683323 0.000000 13 O 2.577896 1.463189 0.000000 14 C 1.432471 2.703184 3.454668 0.000000 15 H 2.084483 2.984937 3.286009 1.106673 0.000000 16 H 1.995746 3.577777 4.295653 1.108705 1.803699 17 C 2.731178 1.843216 2.609968 2.861571 2.960407 18 H 3.655535 2.419945 3.066860 3.941851 4.057871 19 H 3.197402 2.444567 2.633030 3.065602 2.747696 16 17 18 19 16 H 0.000000 17 C 3.949002 0.000000 18 H 5.011604 1.105349 0.000000 19 H 4.166325 1.111411 1.754032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107641 0.6922213 0.5695595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592610927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787286393082E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-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 0.000040806 0.000039058 0.000098113 2 6 0.000069046 0.000019666 -0.000091300 3 6 0.000003121 -0.000024588 -0.000142627 4 6 0.000008192 -0.000018539 -0.000059442 5 6 -0.000013597 -0.000005367 0.000132372 6 6 0.000039277 0.000035007 0.000213239 7 1 0.000002527 0.000005970 0.000013347 8 1 0.000009512 0.000007050 -0.000015457 9 1 -0.000005395 -0.000005091 0.000018563 10 1 -0.000012073 -0.000001525 0.000033864 11 8 0.000018766 -0.000122914 -0.000255934 12 16 -0.000395706 0.000006488 0.000189044 13 8 0.000270945 0.000221205 0.000373664 14 6 -0.000029646 -0.000034811 -0.000154496 15 1 -0.000006336 0.000000782 -0.000017564 16 1 -0.000002343 -0.000004613 -0.000015432 17 6 -0.000014531 -0.000119208 -0.000230270 18 1 0.000005704 0.000032490 -0.000033822 19 1 0.000011730 -0.000031059 -0.000055862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395706 RMS 0.000115108 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051952069 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.45407 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991708 -1.059574 -0.173104 2 6 0 1.705444 -1.556864 0.044664 3 6 0 0.634519 -0.673736 0.256546 4 6 0 0.867931 0.716041 0.237731 5 6 0 2.160122 1.206597 0.015469 6 6 0 3.221389 0.320769 -0.184603 7 1 0 3.819409 -1.749115 -0.334589 8 1 0 1.535245 -2.631717 0.054944 9 1 0 2.338956 2.281062 -0.005455 10 1 0 4.225901 0.704368 -0.354159 11 8 0 -1.326161 1.268235 -0.526769 12 16 0 -2.003104 -0.270678 -0.455998 13 8 0 -3.169551 -0.259154 0.427689 14 6 0 -0.301674 1.645047 0.400928 15 1 0 -0.709136 1.638228 1.429857 16 1 0 -0.078146 2.690712 0.107946 17 6 0 -0.732328 -1.185485 0.516192 18 1 0 -0.840169 -2.260040 0.280257 19 1 0 -0.978366 -1.109618 1.597578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426893 1.404169 0.000000 4 C 2.798575 2.429980 1.409366 0.000000 5 C 2.421285 2.800768 2.433358 1.399931 0.000000 6 C 1.399368 2.424079 2.806340 2.423504 1.396785 7 H 1.089327 2.156303 3.413122 3.887900 3.407639 8 H 2.155209 1.088293 2.164634 3.418508 3.889046 9 H 3.407937 3.890184 3.421196 2.161562 1.089447 10 H 2.160441 3.409536 3.894888 3.409756 2.157846 11 O 4.918106 4.183103 2.868641 2.388183 3.528739 12 S 5.064635 3.957052 2.761744 3.114115 4.442643 13 O 6.242013 5.059282 3.830420 4.157925 5.542902 14 C 4.300099 3.795745 2.504807 1.502551 2.530071 15 H 4.852202 4.237637 2.920144 2.181452 3.227916 16 H 4.854651 4.607288 3.442307 2.193452 2.687191 17 C 3.789383 2.510576 1.482422 2.500834 3.786694 18 H 4.041031 2.651435 2.166017 3.431686 4.592323 19 H 4.347334 3.132796 2.142373 2.931045 4.209279 6 7 8 9 10 6 C 0.000000 7 H 2.159755 0.000000 8 H 3.408465 2.479542 0.000000 9 H 2.157205 4.306088 4.978453 0.000000 10 H 1.088550 2.487006 4.305399 2.483569 0.000000 11 O 4.657788 5.968101 4.871925 3.838056 5.583291 12 S 5.264864 6.008508 4.284329 5.056466 6.305679 13 O 6.446342 7.186558 5.282338 6.081444 7.498824 14 C 3.809007 5.389308 4.667406 2.746378 4.685506 15 H 4.448731 5.924110 5.015980 3.429901 5.330046 16 H 4.072978 5.924427 5.561842 2.454192 4.762764 17 C 4.288565 4.664742 2.728776 4.660671 5.377089 18 H 4.834555 4.727658 2.414850 5.550682 5.903834 19 H 4.781226 5.211610 3.318847 5.007101 5.846728 11 12 13 14 15 11 O 0.000000 12 S 1.682710 0.000000 13 O 2.577206 1.463432 0.000000 14 C 1.432544 2.701700 3.442588 0.000000 15 H 2.084707 2.979047 3.264665 1.106692 0.000000 16 H 1.995957 3.576775 4.284942 1.108701 1.803696 17 C 2.731510 1.843067 2.608827 2.865425 2.967942 18 H 3.651876 2.419101 3.074296 3.943886 4.066355 19 H 3.207491 2.443579 2.625494 3.078646 2.766093 16 17 18 19 16 H 0.000000 17 C 3.952154 0.000000 18 H 5.012017 1.105424 0.000000 19 H 4.179941 1.111615 1.754396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137251 0.6916165 0.5691625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610670804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787839743720E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-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 0.000030767 0.000033004 0.000087921 2 6 0.000062592 0.000019095 -0.000077589 3 6 0.000001972 -0.000021582 -0.000123648 4 6 0.000009671 -0.000015381 -0.000053938 5 6 -0.000016224 -0.000007600 0.000113530 6 6 0.000030459 0.000028922 0.000185496 7 1 0.000001214 0.000005261 0.000012054 8 1 0.000008802 0.000006897 -0.000013182 9 1 -0.000005452 -0.000005208 0.000015919 10 1 -0.000013081 -0.000002338 0.000029683 11 8 0.000009820 -0.000106664 -0.000217527 12 16 -0.000348761 0.000007536 0.000183704 13 8 0.000259974 0.000189380 0.000308779 14 6 -0.000024693 -0.000029812 -0.000135794 15 1 -0.000005093 0.000001024 -0.000015514 16 1 -0.000002002 -0.000004311 -0.000013783 17 6 -0.000016591 -0.000106291 -0.000201303 18 1 0.000005169 0.000035603 -0.000028698 19 1 0.000011456 -0.000027534 -0.000056109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348761 RMS 0.000101046 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061109482 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.72337 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995028 -1.057659 -0.167793 2 6 0 1.707832 -1.556565 0.040147 3 6 0 0.634577 -0.675199 0.248626 4 6 0 0.866882 0.714720 0.234599 5 6 0 2.160213 1.207000 0.022272 6 6 0 3.223687 0.322911 -0.173122 7 1 0 3.824299 -1.746017 -0.326189 8 1 0 1.538588 -2.631611 0.045879 9 1 0 2.338138 2.281697 0.005688 10 1 0 4.229019 0.707911 -0.334364 11 8 0 -1.325216 1.264051 -0.537017 12 16 0 -2.009334 -0.270446 -0.454164 13 8 0 -3.163149 -0.250410 0.446196 14 6 0 -0.303422 1.643669 0.392602 15 1 0 -0.713562 1.639296 1.420508 16 1 0 -0.079318 2.688663 0.097675 17 6 0 -0.731756 -1.191436 0.502849 18 1 0 -0.837414 -2.263504 0.254585 19 1 0 -0.975607 -1.128569 1.585772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427223 1.404331 0.000000 4 C 2.798616 2.429762 1.409269 0.000000 5 C 2.421098 2.800403 2.433409 1.400045 0.000000 6 C 1.399388 2.423990 2.806704 2.423691 1.396699 7 H 1.089320 2.156276 3.413414 3.887933 3.407479 8 H 2.155040 1.088302 2.164692 3.418295 3.888690 9 H 3.407771 3.889824 3.421167 2.161576 1.089453 10 H 2.160490 3.409471 3.895239 3.409946 2.157832 11 O 4.918452 4.181911 2.866830 2.387981 3.530479 12 S 5.073988 3.964312 2.765502 3.117302 4.449153 13 O 6.241135 5.059385 3.826512 4.149385 5.535516 14 C 4.300114 3.796164 2.505538 1.502506 2.529293 15 H 4.852824 4.240528 2.923641 2.181519 3.224985 16 H 4.853555 4.606427 3.442092 2.193284 2.686357 17 C 3.789007 2.509782 1.482564 2.502206 3.787735 18 H 4.039811 2.650288 2.165526 3.431449 4.591747 19 H 4.341193 3.126177 2.141540 2.935668 4.211031 6 7 8 9 10 6 C 0.000000 7 H 2.159775 0.000000 8 H 3.408331 2.479352 0.000000 9 H 2.157085 4.305961 4.978102 0.000000 10 H 1.088539 2.487092 4.305277 2.483520 0.000000 11 O 4.659472 5.968456 4.870044 3.840612 5.585686 12 S 5.274047 6.018718 4.291025 5.062156 6.315742 13 O 6.442353 7.187340 5.285519 6.072049 7.494785 14 C 3.808535 5.389315 4.668109 2.744927 4.684778 15 H 4.446848 5.924819 5.020203 3.424510 5.326928 16 H 4.071849 5.923198 5.561081 2.453197 4.761492 17 C 4.289022 4.663958 2.727158 4.661982 5.377522 18 H 4.833737 4.726168 2.413390 5.550220 5.902958 19 H 4.778553 5.203454 3.309318 5.010737 5.843605 11 12 13 14 15 11 O 0.000000 12 S 1.682131 0.000000 13 O 2.576489 1.463673 0.000000 14 C 1.432608 2.700183 3.430517 0.000000 15 H 2.084907 2.973304 3.243570 1.106718 0.000000 16 H 1.996150 3.575726 4.274298 1.108700 1.803698 17 C 2.731837 1.842906 2.607759 2.869398 2.975815 18 H 3.648045 2.418264 3.081932 3.945909 4.075116 19 H 3.217622 2.442602 2.618231 3.092053 2.785149 16 17 18 19 16 H 0.000000 17 C 3.955377 0.000000 18 H 5.012314 1.105499 0.000000 19 H 4.193927 1.111817 1.754775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163661 0.6910570 0.5688006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635993642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788315907839E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-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 0.000021262 0.000027184 0.000077409 2 6 0.000056266 0.000018545 -0.000064531 3 6 0.000000925 -0.000018746 -0.000104891 4 6 0.000011400 -0.000012239 -0.000048069 5 6 -0.000018171 -0.000009558 0.000095406 6 6 0.000022439 0.000023286 0.000158207 7 1 -0.000000063 0.000004590 0.000010712 8 1 0.000008083 0.000006718 -0.000011012 9 1 -0.000005431 -0.000005278 0.000013377 10 1 -0.000013965 -0.000003079 0.000025568 11 8 0.000002306 -0.000091039 -0.000181044 12 16 -0.000303567 0.000007885 0.000177595 13 8 0.000246758 0.000158386 0.000245837 14 6 -0.000019915 -0.000025156 -0.000117029 15 1 -0.000003941 0.000001173 -0.000013514 16 1 -0.000001695 -0.000004037 -0.000012060 17 6 -0.000018547 -0.000093531 -0.000172117 18 1 0.000004656 0.000038794 -0.000023402 19 1 0.000011201 -0.000023899 -0.000056442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303567 RMS 0.000087546 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073234826 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.99267 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998263 -1.055796 -0.162325 2 6 0 1.710196 -1.556272 0.035770 3 6 0 0.634608 -0.676651 0.240677 4 6 0 0.865774 0.713396 0.231351 5 6 0 2.160185 1.207353 0.028959 6 6 0 3.225841 0.324983 -0.161636 7 1 0 3.829098 -1.742988 -0.317508 8 1 0 1.541943 -2.631498 0.037061 9 1 0 2.337171 2.282270 0.016623 10 1 0 4.231933 0.711352 -0.314580 11 8 0 -1.324482 1.259966 -0.547061 12 16 0 -2.015481 -0.270154 -0.452251 13 8 0 -3.156360 -0.241786 0.464603 14 6 0 -0.305141 1.642370 0.384192 15 1 0 -0.717768 1.640612 1.411145 16 1 0 -0.080415 2.686633 0.087149 17 6 0 -0.731201 -1.197414 0.489279 18 1 0 -0.834664 -2.266762 0.228348 19 1 0 -0.972849 -1.147906 1.573593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427556 1.404496 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420910 2.800029 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807065 2.423885 1.396612 7 H 1.089312 2.156250 3.413709 3.887976 3.407318 8 H 2.154869 1.088312 2.164750 3.418080 3.888325 9 H 3.407601 3.889456 3.421131 2.161592 1.089459 10 H 2.160540 3.409402 3.895589 3.410142 2.157817 11 O 4.919035 4.180928 2.865144 2.387863 3.532347 12 S 5.083200 3.971515 2.769180 3.120307 4.455421 13 O 6.239795 5.059164 3.822393 4.140573 5.527698 14 C 4.300146 3.796615 2.506308 1.502462 2.528490 15 H 4.853381 4.243434 2.927221 2.181570 3.221920 16 H 4.852450 4.605558 3.441875 2.193110 2.685507 17 C 3.788608 2.508958 1.482711 2.503608 3.788788 18 H 4.038613 2.649188 2.165033 3.431158 4.591117 19 H 4.334931 3.119358 2.140716 2.940509 4.212962 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408192 2.479163 0.000000 9 H 2.156961 4.305832 4.977743 0.000000 10 H 1.088528 2.487181 4.305153 2.483465 0.000000 11 O 4.661350 5.969072 4.868376 3.843248 5.588271 12 S 5.283001 6.028805 4.297748 5.067572 6.325542 13 O 6.437849 7.187623 5.288437 6.062214 7.490159 14 C 3.808053 5.389337 4.668851 2.743427 4.684027 15 H 4.444836 5.925451 5.024472 3.418928 5.323644 16 H 4.070702 5.921957 5.560312 2.452184 4.760196 17 C 4.289471 4.663141 2.725488 4.663315 5.377944 18 H 4.832901 4.724719 2.412029 5.549690 5.902062 19 H 4.775920 5.195101 3.299417 5.014628 5.840530 11 12 13 14 15 11 O 0.000000 12 S 1.681587 0.000000 13 O 2.575752 1.463910 0.000000 14 C 1.432662 2.698638 3.418474 0.000000 15 H 2.085082 2.967715 3.222747 1.106751 0.000000 16 H 1.996322 3.574636 4.263748 1.108702 1.803703 17 C 2.732160 1.842733 2.606766 2.873490 2.984025 18 H 3.644036 2.417435 3.089760 3.947911 4.084146 19 H 3.227796 2.441634 2.611252 3.105825 2.804869 16 17 18 19 16 H 0.000000 17 C 3.958668 0.000000 18 H 5.012480 1.105575 0.000000 19 H 4.208282 1.112017 1.755169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186816 0.6905426 0.5684732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668013026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788716731936E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-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 0.000012298 0.000021642 0.000066552 2 6 0.000050087 0.000018022 -0.000052247 3 6 -0.000000031 -0.000016089 -0.000086398 4 6 0.000013327 -0.000009138 -0.000041830 5 6 -0.000019480 -0.000011240 0.000078129 6 6 0.000015217 0.000018116 0.000131481 7 1 -0.000001298 0.000003961 0.000009304 8 1 0.000007358 0.000006518 -0.000008969 9 1 -0.000005340 -0.000005304 0.000010950 10 1 -0.000014726 -0.000003747 0.000021562 11 8 -0.000003781 -0.000076233 -0.000146599 12 16 -0.000260124 0.000007516 0.000170753 13 8 0.000231455 0.000128514 0.000185045 14 6 -0.000015370 -0.000020875 -0.000098326 15 1 -0.000002885 0.000001228 -0.000011580 16 1 -0.000001425 -0.000003792 -0.000010276 17 6 -0.000020411 -0.000080986 -0.000142773 18 1 0.000004159 0.000042041 -0.000017933 19 1 0.000010969 -0.000020153 -0.000056845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260124 RMS 0.000074729 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089801883 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 14.26197 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001351 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 2.765943 -1.139686 -0.433592 2 6 0 1.614104 -1.555133 0.141604 3 6 0 0.632013 -0.606632 0.667650 4 6 0 0.934200 0.819725 0.535340 5 6 0 2.180746 1.198910 -0.125813 6 6 0 3.058457 0.273258 -0.575687 7 1 0 3.505569 -1.848033 -0.807134 8 1 0 1.384840 -2.614258 0.252811 9 1 0 2.378017 2.266475 -0.230803 10 1 0 3.995327 0.552810 -1.052463 11 8 0 -1.424164 1.184642 -0.548330 12 16 0 -1.942510 -0.165592 -0.591626 13 8 0 -3.208452 -0.652957 -0.150329 14 6 0 0.021015 1.772286 0.884847 15 1 0 -0.820964 1.595823 1.544123 16 1 0 0.134700 2.813542 0.607946 17 6 0 -0.573461 -1.047352 1.138084 18 1 0 -0.834492 -2.097639 1.157354 19 1 0 -1.201687 -0.464769 1.803820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352841 0.000000 3 C 2.459784 1.463175 0.000000 4 C 2.851912 2.501450 1.464008 0.000000 5 C 2.430271 2.824421 2.507617 1.461089 0.000000 6 C 1.449886 2.437966 2.864913 2.458754 1.352625 7 H 1.090108 2.136243 3.460259 3.940953 3.391639 8 H 2.133766 1.089346 2.183896 3.474930 3.913703 9 H 3.434173 3.914964 3.480014 2.182812 1.090703 10 H 2.181498 3.396976 3.951579 3.458736 2.137482 11 O 4.792980 4.148909 2.985822 2.620951 3.629614 12 S 4.810754 3.888181 2.899734 3.242894 4.368076 13 O 6.000877 4.914895 3.926882 4.449775 5.698549 14 C 4.213371 3.763252 2.465714 1.365077 2.452474 15 H 4.925471 4.221983 2.780316 2.168081 3.457816 16 H 4.861713 4.635886 3.456657 2.149367 2.707719 17 C 3.691925 2.456879 1.367008 2.474332 3.772107 18 H 4.051162 2.705861 2.147917 3.467879 4.648163 19 H 4.604738 3.446815 2.161819 2.796602 4.234639 6 7 8 9 10 6 C 0.000000 7 H 2.180219 0.000000 8 H 3.438772 2.491602 0.000000 9 H 2.134211 4.304963 5.004182 0.000000 10 H 1.087745 2.462539 4.306821 2.495488 0.000000 11 O 4.574413 5.793648 4.792073 3.965825 5.479438 12 S 5.020210 5.706015 4.216668 4.971126 5.998864 13 O 6.349248 6.851107 5.010743 6.303823 7.359493 14 C 3.688671 5.302040 4.636945 2.654121 4.586441 15 H 4.614399 6.008947 4.925224 3.719357 5.570170 16 H 4.049986 5.924145 5.581217 2.456676 4.772034 17 C 4.227512 4.589494 2.659670 4.643977 5.313459 18 H 4.876437 4.770498 2.451638 5.593987 5.935935 19 H 4.935136 5.557766 3.703519 4.941019 6.016874 11 12 13 14 15 11 O 0.000000 12 S 1.446958 0.000000 13 O 2.592075 1.426491 0.000000 14 C 2.118458 3.129022 4.169274 0.000000 15 H 2.216140 2.986950 3.691649 1.083842 0.000000 16 H 2.533840 3.824789 4.875270 1.083427 1.809023 17 C 2.923950 2.375646 2.959515 2.892731 2.685609 18 H 3.745722 2.831861 3.071290 3.972716 3.713682 19 H 2.881434 2.525171 2.807351 2.709968 2.111499 16 17 18 19 16 H 0.000000 17 C 3.960940 0.000000 18 H 5.035959 1.082410 0.000000 19 H 3.736759 1.085023 1.794161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974040 0.6881993 0.5905247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9630156996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= -0.008559 0.007191 0.006252 Rot= 0.999979 0.005722 -0.002459 0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387097471150E-02 A.U. after 19 cycles NFock= 18 Conv=0.65D-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=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-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 0.000078754 0.000010514 -0.000124319 2 6 -0.000057136 -0.000053222 -0.000015308 3 6 0.000390264 0.000074122 0.000133336 4 6 0.000492501 -0.000078468 0.000209906 5 6 0.000122478 0.000082950 0.000061860 6 6 0.000090674 -0.000132231 -0.000126111 7 1 -0.000001437 -0.000001400 -0.000015711 8 1 0.000000616 -0.000007304 -0.000016636 9 1 0.000022626 0.000002009 -0.000011697 10 1 -0.000001096 -0.000012026 -0.000024975 11 8 -0.001255410 0.000176067 -0.001503632 12 16 -0.001739536 0.000010539 -0.001565195 13 8 -0.000159773 -0.000419381 -0.000114762 14 6 0.000907898 0.000627015 0.001396566 15 1 0.000165647 0.000089664 -0.000069569 16 1 0.000209584 0.000051307 0.000268820 17 6 0.000564140 -0.000324960 0.001382194 18 1 0.000087987 -0.000032628 0.000155893 19 1 0.000081216 -0.000062568 -0.000020661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739536 RMS 0.000526984 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 = 0.000003993 at pt 16 Maximum DWI gradient std dev = 0.075413158 at pt 19 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765794 -1.140789 -0.434682 2 6 0 1.614953 -1.555852 0.140534 3 6 0 0.632797 -0.607433 0.670727 4 6 0 0.936461 0.822302 0.538830 5 6 0 2.183827 1.199190 -0.125877 6 6 0 3.059083 0.273310 -0.576923 7 1 0 3.505345 -1.848548 -0.809338 8 1 0 1.384834 -2.614940 0.251001 9 1 0 2.381240 2.266713 -0.231469 10 1 0 3.995457 0.551346 -1.055714 11 8 0 -1.436064 1.183140 -0.560928 12 16 0 -1.949347 -0.164022 -0.598222 13 8 0 -3.209887 -0.656698 -0.151370 14 6 0 0.036235 1.777405 0.900074 15 1 0 -0.819815 1.598914 1.539551 16 1 0 0.157258 2.820825 0.635656 17 6 0 -0.563192 -1.050592 1.152883 18 1 0 -0.825313 -2.100389 1.173916 19 1 0 -1.201342 -0.462338 1.803299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351882 0.000000 3 C 2.460909 1.464662 0.000000 4 C 2.854454 2.504916 1.467566 0.000000 5 C 2.430956 2.825748 2.510808 1.462806 0.000000 6 C 1.451181 2.438461 2.866915 2.460045 1.351581 7 H 1.090059 2.135770 3.461574 3.943370 3.391495 8 H 2.133151 1.089414 2.184448 3.478291 3.915101 9 H 3.435149 3.916324 3.483063 2.183363 1.090746 10 H 2.181988 3.396777 3.953587 3.460266 2.136891 11 O 4.803352 4.159667 3.000551 2.639801 3.645976 12 S 4.818026 3.897074 2.911067 3.254783 4.377738 13 O 6.001947 4.916580 3.929948 4.456009 5.704132 14 C 4.212828 3.765615 2.468995 1.361296 2.449298 15 H 4.925460 4.223493 2.780810 2.165427 3.457643 16 H 4.862557 4.639539 3.461259 2.147237 2.704924 17 C 3.689261 2.454476 1.363545 2.476641 3.773972 18 H 4.050243 2.705419 2.146672 3.471211 4.650979 19 H 4.605109 3.448489 2.160518 2.796316 4.235773 6 7 8 9 10 6 C 0.000000 7 H 2.180699 0.000000 8 H 3.439557 2.491635 0.000000 9 H 2.133651 4.304988 5.005611 0.000000 10 H 1.087814 2.461788 4.306764 2.495508 0.000000 11 O 4.586327 5.802617 4.800219 3.981769 5.490482 12 S 5.027533 5.712781 4.224327 4.979656 6.005143 13 O 6.351850 6.851845 5.010795 6.309791 7.361670 14 C 3.685300 5.301354 4.640335 2.649314 4.582987 15 H 4.613301 6.009101 4.927210 3.718766 5.569528 16 H 4.047316 5.924588 5.585914 2.450519 4.768966 17 C 4.226798 4.586943 2.656197 4.646572 5.312757 18 H 4.877337 4.769834 2.449751 5.597203 5.936562 19 H 4.935369 5.558809 3.705621 4.941954 6.017328 11 12 13 14 15 11 O 0.000000 12 S 1.442115 0.000000 13 O 2.588279 1.425260 0.000000 14 C 2.157624 3.155403 4.191385 0.000000 15 H 2.228148 2.992301 3.695869 1.083333 0.000000 16 H 2.579244 3.856106 4.904105 1.083184 1.806866 17 C 2.947645 2.402873 2.976780 2.901860 2.689842 18 H 3.763544 2.855424 3.086555 3.981777 3.717333 19 H 2.890028 2.532945 2.809406 2.713644 2.112792 16 17 18 19 16 H 0.000000 17 C 3.971705 0.000000 18 H 5.047130 1.082231 0.000000 19 H 3.740100 1.084583 1.794640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829479 0.6852963 0.5889705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5801119508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000382 0.000091 0.000336 Rot= 1.000000 -0.000050 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422778703955E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-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=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-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 0.000043036 -0.000073847 -0.000187566 2 6 0.000022634 -0.000080373 -0.000084716 3 6 0.000353356 0.000025513 0.000338245 4 6 0.000534215 0.000120263 0.000422296 5 6 0.000333218 0.000067060 0.000062851 6 6 0.000119353 -0.000099856 -0.000188576 7 1 -0.000004289 -0.000005104 -0.000028187 8 1 -0.000000548 -0.000007792 -0.000022950 9 1 0.000038687 0.000001841 -0.000009182 10 1 -0.000001068 -0.000018476 -0.000038929 11 8 -0.002051805 -0.000007137 -0.002297833 12 16 -0.002644042 0.000337644 -0.002442755 13 8 -0.000258496 -0.000714453 -0.000191821 14 6 0.001747657 0.000803182 0.002081357 15 1 0.000129923 0.000087283 -0.000062716 16 1 0.000284923 0.000047366 0.000368651 17 6 0.001162535 -0.000416631 0.002058713 18 1 0.000125153 -0.000038234 0.000224457 19 1 0.000065557 -0.000028249 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644042 RMS 0.000819179 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 = 0.000002067 at pt 14 Maximum DWI gradient std dev = 0.039122284 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53842 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765676 -1.141848 -0.435985 2 6 0 1.615760 -1.556436 0.139560 3 6 0 0.633986 -0.607957 0.673871 4 6 0 0.939151 0.824628 0.542453 5 6 0 2.187066 1.199384 -0.125650 6 6 0 3.059826 0.273169 -0.578262 7 1 0 3.504860 -1.849199 -0.811997 8 1 0 1.384675 -2.615465 0.249134 9 1 0 2.384760 2.266834 -0.231833 10 1 0 3.995552 0.549810 -1.059262 11 8 0 -1.447745 1.182128 -0.573486 12 16 0 -1.956496 -0.162526 -0.605003 13 8 0 -3.211451 -0.660879 -0.152431 14 6 0 0.050953 1.782237 0.915079 15 1 0 -0.817559 1.602414 1.536442 16 1 0 0.180257 2.827716 0.663942 17 6 0 -0.553075 -1.053339 1.167752 18 1 0 -0.815446 -2.102847 1.191618 19 1 0 -1.199964 -0.460068 1.804158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351090 0.000000 3 C 2.461894 1.465940 0.000000 4 C 2.856669 2.507905 1.470611 0.000000 5 C 2.431556 2.826884 2.513518 1.464272 0.000000 6 C 1.452253 2.438862 2.868609 2.461172 1.350719 7 H 1.090011 2.135385 3.462716 3.945471 3.391388 8 H 2.132628 1.089472 2.184954 3.481202 3.916296 9 H 3.435969 3.917485 3.485675 2.183864 1.090782 10 H 2.182378 3.396595 3.955287 3.461589 2.136399 11 O 4.813802 4.170519 3.015611 2.659022 3.662336 12 S 4.825614 3.906197 2.923102 3.267400 4.387902 13 O 6.003148 4.918257 3.933569 4.462857 5.710104 14 C 4.212525 3.767863 2.472072 1.358220 2.446592 15 H 4.925547 4.225003 2.781501 2.163099 3.457275 16 H 4.863298 4.642891 3.465519 2.145470 2.702259 17 C 3.686992 2.452372 1.360660 2.478810 3.775715 18 H 4.049327 2.704839 2.145603 3.474210 4.653494 19 H 4.605362 3.449813 2.159350 2.796097 4.236733 6 7 8 9 10 6 C 0.000000 7 H 2.181085 0.000000 8 H 3.440192 2.491656 0.000000 9 H 2.133173 4.304990 5.006830 0.000000 10 H 1.087876 2.461130 4.306687 2.495488 0.000000 11 O 4.598307 5.811551 4.808432 3.997676 5.501390 12 S 5.035278 5.719625 4.232007 4.988743 6.011709 13 O 6.354738 6.852442 5.010593 6.316280 7.364035 14 C 3.682481 5.300905 4.643499 2.645165 4.580039 15 H 4.612264 6.009334 4.929249 3.717943 5.568814 16 H 4.044836 5.924940 5.590252 2.444757 4.766001 17 C 4.226256 4.584717 2.653106 4.649006 5.312220 18 H 4.878079 4.769051 2.447771 5.600147 5.937066 19 H 4.935521 5.559614 3.707316 4.942823 6.017675 11 12 13 14 15 11 O 0.000000 12 S 1.438025 0.000000 13 O 2.585463 1.424110 0.000000 14 C 2.195918 3.181604 4.213274 0.000000 15 H 2.241779 2.999663 3.702094 1.082932 0.000000 16 H 2.624801 3.888121 4.933604 1.082966 1.805065 17 C 2.971474 2.430185 2.993973 2.910187 2.694236 18 H 3.782387 2.880050 3.102673 3.990113 3.721272 19 H 2.900241 2.542623 2.813298 2.717202 2.114648 16 17 18 19 16 H 0.000000 17 C 3.981732 0.000000 18 H 5.057699 1.082070 0.000000 19 H 3.743612 1.084181 1.794932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685245 0.6822952 0.5873717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1901537149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470436305915E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030786 -0.000112543 -0.000254416 2 6 0.000058619 -0.000075298 -0.000106676 3 6 0.000397049 0.000034153 0.000456304 4 6 0.000627547 0.000191260 0.000556167 5 6 0.000471650 0.000048062 0.000109955 6 6 0.000154307 -0.000113706 -0.000238703 7 1 -0.000009134 -0.000008890 -0.000040698 8 1 -0.000003055 -0.000006194 -0.000027141 9 1 0.000051407 0.000000180 -0.000003791 10 1 -0.000001300 -0.000022821 -0.000050506 11 8 -0.002432693 0.000010885 -0.002717009 12 16 -0.003258692 0.000467077 -0.002988983 13 8 -0.000339610 -0.000963456 -0.000237179 14 6 0.002115375 0.000856437 0.002419575 15 1 0.000128778 0.000088786 -0.000041928 16 1 0.000329270 0.000044360 0.000427341 17 6 0.001455425 -0.000391158 0.002442332 18 1 0.000152003 -0.000034715 0.000272755 19 1 0.000072267 -0.000012420 0.000022601 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258692 RMS 0.000986208 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021761878 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.80766 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765567 -1.142888 -0.437558 2 6 0 1.616539 -1.556874 0.138688 3 6 0 0.635610 -0.608195 0.677146 4 6 0 0.942326 0.826730 0.546257 5 6 0 2.190555 1.199477 -0.125066 6 6 0 3.060714 0.272824 -0.579720 7 1 0 3.504041 -1.850021 -0.815237 8 1 0 1.384346 -2.615816 0.247237 9 1 0 2.388717 2.266821 -0.231725 10 1 0 3.995641 0.548173 -1.063132 11 8 0 -1.459223 1.181596 -0.585957 12 16 0 -1.963997 -0.161068 -0.611979 13 8 0 -3.213136 -0.665600 -0.153539 14 6 0 0.065125 1.786684 0.929796 15 1 0 -0.814174 1.606070 1.534925 16 1 0 0.203275 2.834054 0.692413 17 6 0 -0.543099 -1.055442 1.182684 18 1 0 -0.805066 -2.104802 1.210353 19 1 0 -1.197516 -0.457692 1.806391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350447 0.000000 3 C 2.462758 1.467022 0.000000 4 C 2.858582 2.510427 1.473165 0.000000 5 C 2.432070 2.827814 2.515765 1.465500 0.000000 6 C 1.453121 2.439169 2.870023 2.462154 1.350027 7 H 1.089965 2.135080 3.463703 3.947283 3.391315 8 H 2.132190 1.089520 2.185400 3.483664 3.917275 9 H 3.436640 3.918432 3.487857 2.184300 1.090810 10 H 2.182684 3.396427 3.956711 3.462724 2.136001 11 O 4.824323 4.181465 3.031024 2.678671 3.678807 12 S 4.833546 3.915613 2.935936 3.280849 4.398690 13 O 6.004445 4.919912 3.937788 4.470418 5.716573 14 C 4.212414 3.769896 2.474818 1.355764 2.444380 15 H 4.925647 4.226353 2.782198 2.161048 3.456774 16 H 4.863973 4.645877 3.469326 2.144040 2.699887 17 C 3.685118 2.450591 1.358290 2.480745 3.777265 18 H 4.048494 2.704231 2.144689 3.476821 4.655679 19 H 4.605521 3.450847 2.158285 2.795819 4.237424 6 7 8 9 10 6 C 0.000000 7 H 2.181393 0.000000 8 H 3.440684 2.491666 0.000000 9 H 2.132769 4.304976 5.007825 0.000000 10 H 1.087930 2.460580 4.306594 2.495434 0.000000 11 O 4.610394 5.820418 4.816683 4.013707 5.512210 12 S 5.043513 5.726545 4.239746 4.998536 6.018625 13 O 6.357945 6.852822 5.010071 6.323446 7.366619 14 C 3.680212 5.300651 4.646314 2.641731 4.577622 15 H 4.611293 6.009559 4.931121 3.717009 5.568067 16 H 4.042669 5.925252 5.594121 2.439660 4.763321 17 C 4.225851 4.582835 2.650447 4.651186 5.311819 18 H 4.878700 4.768263 2.445864 5.602761 5.937490 19 H 4.935555 5.560229 3.708702 4.943477 6.017874 11 12 13 14 15 11 O 0.000000 12 S 1.434650 0.000000 13 O 2.583666 1.423049 0.000000 14 C 2.233221 3.207513 4.234892 0.000000 15 H 2.257080 3.008998 3.710313 1.082576 0.000000 16 H 2.669971 3.920365 4.963374 1.082784 1.803600 17 C 2.995282 2.457575 3.011074 2.917459 2.698370 18 H 3.801981 2.905532 3.119343 3.997450 3.725051 19 H 2.911887 2.554211 2.819091 2.720277 2.116544 16 17 18 19 16 H 0.000000 17 C 3.990691 0.000000 18 H 5.067278 1.081919 0.000000 19 H 3.746833 1.083779 1.795062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542104 0.6791868 0.5857267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7945002479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524027357528E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-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 0.000016655 -0.000134859 -0.000314124 2 6 0.000077858 -0.000057285 -0.000108122 3 6 0.000441956 0.000057114 0.000535343 4 6 0.000703641 0.000221115 0.000642410 5 6 0.000571300 0.000025239 0.000166878 6 6 0.000182618 -0.000132393 -0.000271191 7 1 -0.000014974 -0.000012137 -0.000051928 8 1 -0.000005838 -0.000003607 -0.000028524 9 1 0.000061529 -0.000001775 0.000004207 10 1 -0.000001254 -0.000025642 -0.000057824 11 8 -0.002579269 0.000055343 -0.002874615 12 16 -0.003611934 0.000539650 -0.003265566 13 8 -0.000383837 -0.001149295 -0.000266781 14 6 0.002242436 0.000824218 0.002521811 15 1 0.000127661 0.000085478 -0.000015237 16 1 0.000341383 0.000033709 0.000445220 17 6 0.001585084 -0.000300606 0.002594539 18 1 0.000165600 -0.000025747 0.000297724 19 1 0.000079382 0.000001480 0.000045780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611934 RMS 0.001062911 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015071280 at pt 25 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07691 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765422 -1.143928 -0.439422 2 6 0 1.617296 -1.557177 0.137919 3 6 0 0.637641 -0.608167 0.680603 4 6 0 0.945974 0.828659 0.550272 5 6 0 2.194331 1.199476 -0.124124 6 6 0 3.061742 0.272296 -0.581287 7 1 0 3.502846 -1.851015 -0.819107 8 1 0 1.383852 -2.615998 0.245358 9 1 0 2.393172 2.266687 -0.231061 10 1 0 3.995752 0.546419 -1.067269 11 8 0 -1.470564 1.181435 -0.598311 12 16 0 -1.971827 -0.159611 -0.619113 13 8 0 -3.214896 -0.670853 -0.154711 14 6 0 0.078813 1.790731 0.944202 15 1 0 -0.809780 1.609724 1.534914 16 1 0 0.225926 2.839740 0.720570 17 6 0 -0.533255 -1.056872 1.197593 18 1 0 -0.794388 -2.106166 1.229787 19 1 0 -1.194137 -0.455058 1.809797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349923 0.000000 3 C 2.463524 1.467941 0.000000 4 C 2.860242 2.512552 1.475305 0.000000 5 C 2.432509 2.828563 2.517627 1.466530 0.000000 6 C 1.453830 2.439396 2.871211 2.463015 1.349468 7 H 1.089920 2.134839 3.464564 3.948853 3.391269 8 H 2.131819 1.089560 2.185785 3.485738 3.918065 9 H 3.437190 3.919191 3.489671 2.184671 1.090831 10 H 2.182928 3.396270 3.957908 3.463704 2.135678 11 O 4.834887 4.192482 3.046773 2.698768 3.695488 12 S 4.841766 3.925314 2.949540 3.295102 4.410102 13 O 6.005753 4.921512 3.942553 4.478658 5.723531 14 C 4.212423 3.771672 2.477193 1.353784 2.442605 15 H 4.925715 4.227476 2.782789 2.159225 3.456211 16 H 4.864589 4.648469 3.472631 2.142876 2.697886 17 C 3.683568 2.449099 1.356323 2.482412 3.778593 18 H 4.047766 2.703662 2.143901 3.479051 4.657551 19 H 4.605610 3.451666 2.157297 2.795426 4.237835 6 7 8 9 10 6 C 0.000000 7 H 2.181646 0.000000 8 H 3.441061 2.491670 0.000000 9 H 2.132426 4.304955 5.008624 0.000000 10 H 1.087978 2.460128 4.306494 2.495361 0.000000 11 O 4.622621 5.829177 4.824932 4.030024 5.523022 12 S 5.052207 5.733489 4.247556 5.009063 6.025888 13 O 6.361422 6.852902 5.009205 6.331302 7.369394 14 C 3.678401 5.300526 4.648739 2.638946 4.575668 15 H 4.610391 6.009731 4.932717 3.716069 5.567325 16 H 4.040848 5.925537 5.597472 2.435353 4.761016 17 C 4.225531 4.581250 2.648193 4.653071 5.311502 18 H 4.879223 4.767525 2.444128 5.605038 5.937855 19 H 4.935467 5.560709 3.709873 4.943863 6.017924 11 12 13 14 15 11 O 0.000000 12 S 1.431818 0.000000 13 O 2.582721 1.422061 0.000000 14 C 2.269615 3.233096 4.256233 0.000000 15 H 2.273921 3.020054 3.720275 1.082267 0.000000 16 H 2.714314 3.952338 4.992959 1.082623 1.802438 17 C 3.018913 2.484952 3.028024 2.923641 2.702033 18 H 3.821973 2.931530 3.136210 4.003729 3.728428 19 H 2.924638 2.567429 2.826539 2.722724 2.118163 16 17 18 19 16 H 0.000000 17 C 3.998436 0.000000 18 H 5.075660 1.081778 0.000000 19 H 3.749492 1.083392 1.795095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400899 0.6759847 0.5840433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3961749959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579576086596E-02 A.U. after 14 cycles NFock= 13 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=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-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 -0.000000809 -0.000146756 -0.000365337 2 6 0.000086018 -0.000035666 -0.000097132 3 6 0.000483336 0.000084721 0.000587868 4 6 0.000762704 0.000226624 0.000694493 5 6 0.000641486 0.000003905 0.000223432 6 6 0.000203851 -0.000150660 -0.000288939 7 1 -0.000021171 -0.000014654 -0.000061653 8 1 -0.000008409 -0.000000858 -0.000027820 9 1 0.000069624 -0.000003599 0.000013352 10 1 -0.000000831 -0.000027440 -0.000061468 11 8 -0.002586022 0.000102872 -0.002864192 12 16 -0.003773776 0.000574483 -0.003351292 13 8 -0.000397630 -0.001277780 -0.000286353 14 6 0.002223053 0.000747788 0.002478140 15 1 0.000126710 0.000078803 0.000011113 16 1 0.000331774 0.000022021 0.000434332 17 6 0.001606279 -0.000182982 0.002592884 18 1 0.000168412 -0.000014251 0.000304127 19 1 0.000085402 0.000013427 0.000064444 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773776 RMS 0.001080199 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011752317 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.34618 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765205 -1.144984 -0.441596 2 6 0 1.618034 -1.557359 0.137259 3 6 0 0.640067 -0.607896 0.684291 4 6 0 0.950092 0.830454 0.554521 5 6 0 2.198428 1.199389 -0.122824 6 6 0 3.062909 0.271599 -0.582952 7 1 0 3.501233 -1.852178 -0.823659 8 1 0 1.383198 -2.616024 0.243540 9 1 0 2.398181 2.266443 -0.229774 10 1 0 3.995914 0.544533 -1.071616 11 8 0 -1.481832 1.181570 -0.610521 12 16 0 -1.979960 -0.158137 -0.626371 13 8 0 -3.216693 -0.676624 -0.155961 14 6 0 0.092068 1.794389 0.958271 15 1 0 -0.804468 1.613257 1.536319 16 1 0 0.247913 2.844747 0.747996 17 6 0 -0.523548 -1.057620 1.212401 18 1 0 -0.783617 -2.106876 1.249600 19 1 0 -1.189939 -0.452058 1.814201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349492 0.000000 3 C 2.464203 1.468721 0.000000 4 C 2.861686 2.514341 1.477094 0.000000 5 C 2.432887 2.829163 2.519167 1.467396 0.000000 6 C 1.454413 2.439561 2.872207 2.463769 1.349014 7 H 1.089877 2.134648 3.465316 3.950217 3.391243 8 H 2.131505 1.089594 2.186111 3.487478 3.918699 9 H 3.437646 3.919797 3.491175 2.184981 1.090845 10 H 2.183126 3.396122 3.958916 3.464550 2.135416 11 O 4.845484 4.203579 3.062872 2.719349 3.712476 12 S 4.850216 3.935290 2.963892 3.310139 4.422144 13 O 6.007001 4.923033 3.947828 4.487556 5.730973 14 C 4.212506 3.773175 2.479182 1.352179 2.441217 15 H 4.925710 4.228321 2.783192 2.157589 3.455637 16 H 4.865167 4.650674 3.475427 2.141930 2.696301 17 C 3.682287 2.447865 1.354678 2.483797 3.779691 18 H 4.047162 2.703183 2.143220 3.480918 4.659134 19 H 4.605641 3.452323 2.156364 2.794881 4.237967 6 7 8 9 10 6 C 0.000000 7 H 2.181856 0.000000 8 H 3.441349 2.491676 0.000000 9 H 2.132135 4.304934 5.009261 0.000000 10 H 1.088019 2.459759 4.306396 2.495280 0.000000 11 O 4.635027 5.837807 4.833171 4.046779 5.533907 12 S 5.061332 5.740398 4.255442 5.020357 6.033495 13 O 6.365127 6.852611 5.007981 6.339866 7.372337 14 C 3.676976 5.300484 4.650763 2.636748 4.574123 15 H 4.609551 6.009809 4.933962 3.715198 5.566612 16 H 4.039395 5.925816 5.600301 2.431897 4.759148 17 C 4.225256 4.579926 2.646317 4.654650 5.311231 18 H 4.879667 4.766887 2.442637 5.606987 5.938176 19 H 4.935254 5.561091 3.710897 4.943954 6.017824 11 12 13 14 15 11 O 0.000000 12 S 1.429405 0.000000 13 O 2.582489 1.421135 0.000000 14 C 2.305172 3.258335 4.277303 0.000000 15 H 2.292182 3.032631 3.731782 1.082001 0.000000 16 H 2.757489 3.983669 5.022020 1.082477 1.801535 17 C 3.042257 2.512228 3.044766 2.928740 2.705074 18 H 3.842061 2.957716 3.152948 4.008936 3.731225 19 H 2.938234 2.582037 2.835436 2.724459 2.119276 16 17 18 19 16 H 0.000000 17 C 4.004909 0.000000 18 H 5.082739 1.081646 0.000000 19 H 3.751418 1.083026 1.795076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262160 0.6727009 0.5823255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9972370745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634563190295E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021480 -0.000152360 -0.000406788 2 6 0.000087659 -0.000015515 -0.000079503 3 6 0.000516589 0.000110303 0.000622009 4 6 0.000803931 0.000220059 0.000722245 5 6 0.000689275 -0.000013963 0.000273502 6 6 0.000217907 -0.000165213 -0.000294606 7 1 -0.000027272 -0.000016361 -0.000069684 8 1 -0.000010523 0.000001623 -0.000025683 9 1 0.000075963 -0.000005145 0.000022512 10 1 -0.000000097 -0.000028504 -0.000062175 11 8 -0.002514979 0.000141982 -0.002749682 12 16 -0.003796015 0.000583799 -0.003306068 13 8 -0.000388374 -0.001355721 -0.000299045 14 6 0.002122124 0.000654284 0.002347801 15 1 0.000124487 0.000070080 0.000034131 16 1 0.000308950 0.000012141 0.000404794 17 6 0.001559645 -0.000062676 0.002491994 18 1 0.000163076 -0.000002413 0.000296525 19 1 0.000089133 0.000023600 0.000077720 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796015 RMS 0.001059461 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= -0.0000084428 Current lowest Hessian eigenvalue = 0.0000446039 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009889768 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.61544 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764882 -1.146066 -0.444092 2 6 0 1.618755 -1.557438 0.136715 3 6 0 0.642878 -0.607402 0.688244 4 6 0 0.954675 0.832151 0.559022 5 6 0 2.202870 1.199228 -0.121164 6 6 0 3.064208 0.270745 -0.584699 7 1 0 3.499164 -1.853504 -0.828933 8 1 0 1.382392 -2.615909 0.241820 9 1 0 2.403792 2.266101 -0.227816 10 1 0 3.996150 0.542500 -1.076123 11 8 0 -1.493099 1.181948 -0.622559 12 16 0 -1.988365 -0.156641 -0.633722 13 8 0 -3.218495 -0.682892 -0.157301 14 6 0 0.104941 1.797688 0.971979 15 1 0 -0.798328 1.616604 1.539033 16 1 0 0.269034 2.849106 0.774356 17 6 0 -0.513989 -1.057699 1.227033 18 1 0 -0.772939 -2.106905 1.269483 19 1 0 -1.185025 -0.448630 1.819447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464801 1.469383 0.000000 4 C 2.862940 2.515846 1.478590 0.000000 5 C 2.433217 2.829646 2.520442 1.468124 0.000000 6 C 1.454896 2.439678 2.873041 2.464427 1.348647 7 H 1.089835 2.134495 3.465972 3.951402 3.391237 8 H 2.131241 1.089621 2.186384 3.488936 3.919210 9 H 3.438030 3.920283 3.492421 2.185238 1.090854 10 H 2.183287 3.395987 3.959760 3.465280 2.135203 11 O 4.856120 4.214779 3.079346 2.740455 3.729863 12 S 4.858835 3.945519 2.978963 3.325934 4.434811 13 O 6.008125 4.924455 3.953586 4.497090 5.738891 14 C 4.212627 3.774409 2.480794 1.350868 2.440168 15 H 4.925606 4.228868 2.783365 2.156110 3.455090 16 H 4.865724 4.652522 3.477732 2.141163 2.695139 17 C 3.681231 2.446861 1.353293 2.484904 3.780566 18 H 4.046693 2.702827 2.142635 3.482450 4.660456 19 H 4.605626 3.452857 2.155472 2.794170 4.237834 6 7 8 9 10 6 C 0.000000 7 H 2.182034 0.000000 8 H 3.441571 2.491685 0.000000 9 H 2.131891 4.304919 5.009774 0.000000 10 H 1.088055 2.459458 4.306304 2.495201 0.000000 11 O 4.647663 5.846302 4.841417 4.064107 5.544950 12 S 5.070854 5.747210 4.263400 5.032442 6.041435 13 O 6.369022 6.851887 5.006397 6.349144 7.375427 14 C 3.675876 5.300494 4.652403 2.635077 4.572934 15 H 4.608770 6.009771 4.934822 3.714454 5.565946 16 H 4.038313 5.926113 5.602637 2.429286 4.757740 17 C 4.225001 4.578831 2.644792 4.655929 5.310981 18 H 4.880052 4.766384 2.441440 5.608627 5.938470 19 H 4.934916 5.561404 3.711824 4.943749 6.017578 11 12 13 14 15 11 O 0.000000 12 S 1.427316 0.000000 13 O 2.582844 1.420259 0.000000 14 C 2.339961 3.283231 4.298113 0.000000 15 H 2.311734 3.046548 3.744655 1.081775 0.000000 16 H 2.799268 4.014106 5.050332 1.082341 1.800848 17 C 3.065235 2.539312 3.061244 2.932808 2.707414 18 H 3.861995 2.983787 3.169270 4.013107 3.733340 19 H 2.952471 2.597817 2.845594 2.725465 2.119754 16 17 18 19 16 H 0.000000 17 C 4.010133 0.000000 18 H 5.088507 1.081522 0.000000 19 H 3.752541 1.082686 1.795036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126206 0.6693474 0.5805756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5991295767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687461196253E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 -0.000043750 -0.000153921 -0.000437749 2 6 0.000085582 0.000001126 -0.000058998 3 6 0.000540040 0.000130992 0.000641719 4 6 0.000828285 0.000207949 0.000732138 5 6 0.000719239 -0.000028031 0.000314443 6 6 0.000225432 -0.000175149 -0.000290873 7 1 -0.000032930 -0.000017261 -0.000075858 8 1 -0.000012103 0.000003668 -0.000022684 9 1 0.000080688 -0.000006429 0.000030887 10 1 0.000000792 -0.000029013 -0.000060730 11 8 -0.002404614 0.000170898 -0.002574995 12 16 -0.003719121 0.000573311 -0.003175583 13 8 -0.000363535 -0.001390988 -0.000306427 14 6 0.001980377 0.000560919 0.002170474 15 1 0.000120790 0.000060782 0.000052384 16 1 0.000279692 0.000005351 0.000365052 17 6 0.001472484 0.000045724 0.002331534 18 1 0.000152243 0.000008241 0.000279284 19 1 0.000090411 0.000031833 0.000085982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719121 RMS 0.001015397 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008547193 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88471 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764424 -1.147183 -0.446914 2 6 0 1.619460 -1.557429 0.136294 3 6 0 0.646059 -0.606706 0.692485 4 6 0 0.959717 0.833776 0.563787 5 6 0 2.207674 1.199000 -0.119149 6 6 0 3.065634 0.269745 -0.586514 7 1 0 3.496612 -1.854985 -0.834949 8 1 0 1.381445 -2.615669 0.240231 9 1 0 2.410038 2.265668 -0.225161 10 1 0 3.996476 0.540310 -1.080742 11 8 0 -1.504434 1.182531 -0.634396 12 16 0 -1.997008 -0.155127 -0.641136 13 8 0 -3.220274 -0.689628 -0.158739 14 6 0 0.117483 1.800677 0.985299 15 1 0 -0.791443 1.619746 1.542923 16 1 0 0.289189 2.852886 0.799408 17 6 0 -0.504594 -1.057144 1.241419 18 1 0 -0.762509 -2.106257 1.289158 19 1 0 -1.179494 -0.444756 1.825395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465323 1.469943 0.000000 4 C 2.864032 2.517116 1.479841 0.000000 5 C 2.433511 2.830044 2.521500 1.468736 0.000000 6 C 1.455300 2.439761 2.873734 2.464997 1.348348 7 H 1.089795 2.134374 3.466541 3.952433 3.391247 8 H 2.131021 1.089645 2.186609 3.490159 3.919631 9 H 3.438359 3.920680 3.493455 2.185448 1.090858 10 H 2.183419 3.395864 3.960464 3.465906 2.135029 11 O 4.866813 4.226116 3.096224 2.762122 3.747732 12 S 4.867560 3.955969 2.994708 3.342453 4.448088 13 O 6.009077 4.925764 3.959796 4.507230 5.747269 14 C 4.212768 3.775397 2.482060 1.349789 2.439410 15 H 4.925397 4.229125 2.783297 2.154766 3.454593 16 H 4.866278 4.654054 3.479593 2.140545 2.694378 17 C 3.680361 2.446057 1.352119 2.485753 3.781234 18 H 4.046360 2.702607 2.142134 3.483679 4.661549 19 H 4.605571 3.453295 2.154613 2.793300 4.237463 6 7 8 9 10 6 C 0.000000 7 H 2.182186 0.000000 8 H 3.441745 2.491703 0.000000 9 H 2.131688 4.304912 5.010194 0.000000 10 H 1.088087 2.459210 4.306223 2.495129 0.000000 11 O 4.660579 5.854672 4.849700 4.082126 5.556230 12 S 5.080733 5.753863 4.271419 5.045329 6.049690 13 O 6.373070 6.850684 5.004460 6.359135 7.378639 14 C 3.675044 5.300536 4.653691 2.633864 4.572050 15 H 4.608042 6.009613 4.935300 3.713868 5.565336 16 H 4.037580 5.926444 5.604533 2.427461 4.756780 17 C 4.224749 4.577937 2.643581 4.656932 5.310737 18 H 4.880390 4.766034 2.440551 5.609986 5.938744 19 H 4.934464 5.561667 3.712683 4.943270 6.017197 11 12 13 14 15 11 O 0.000000 12 S 1.425483 0.000000 13 O 2.583666 1.419428 0.000000 14 C 2.374054 3.307799 4.318687 0.000000 15 H 2.332431 3.061647 3.758734 1.081585 0.000000 16 H 2.839536 4.043514 5.077773 1.082212 1.800337 17 C 3.087799 2.566115 3.077405 2.935935 2.709046 18 H 3.881577 3.009474 3.184941 4.016323 3.734747 19 H 2.967191 2.614572 2.856839 2.725781 2.119562 16 17 18 19 16 H 0.000000 17 C 4.014200 0.000000 18 H 5.093037 1.081405 0.000000 19 H 3.752882 1.082376 1.794996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993203 0.6659364 0.5787945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2028133836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737415028726E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065653 -0.000152671 -0.000457786 2 6 0.000081465 0.000013939 -0.000038316 3 6 0.000553110 0.000146065 0.000648880 4 6 0.000837366 0.000193803 0.000728488 5 6 0.000734694 -0.000038821 0.000345486 6 6 0.000227432 -0.000180665 -0.000280203 7 1 -0.000037886 -0.000017428 -0.000080046 8 1 -0.000013174 0.000005256 -0.000019296 9 1 0.000083900 -0.000007530 0.000037986 10 1 0.000001697 -0.000029078 -0.000057848 11 8 -0.002278325 0.000190920 -0.002370000 12 16 -0.003574532 0.000546956 -0.002993819 13 8 -0.000329363 -0.001391646 -0.000309342 14 6 0.001823357 0.000477511 0.001972730 15 1 0.000115873 0.000052115 0.000065457 16 1 0.000248825 0.000001650 0.000321505 17 6 0.001363429 0.000134805 0.002139846 18 1 0.000138251 0.000016865 0.000256215 19 1 0.000089533 0.000037957 0.000090061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574532 RMS 0.000958080 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007520058 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15397 # 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 2.763816 -1.148336 -0.450052 2 6 0 1.620151 -1.557345 0.135999 3 6 0 0.649590 -0.605825 0.697018 4 6 0 0.965200 0.835352 0.568818 5 6 0 2.212848 1.198712 -0.116783 6 6 0 3.067182 0.268607 -0.588380 7 1 0 3.493567 -1.856609 -0.841696 8 1 0 1.380366 -2.615316 0.238794 9 1 0 2.416938 2.265149 -0.221801 10 1 0 3.996905 0.537956 -1.085432 11 8 0 -1.515907 1.183295 -0.646006 12 16 0 -2.005849 -0.153610 -0.648585 13 8 0 -3.222007 -0.696793 -0.160278 14 6 0 0.129745 1.803419 0.998209 15 1 0 -0.783896 1.622712 1.547837 16 1 0 0.308368 2.856186 0.823010 17 6 0 -0.495384 -1.056005 1.255493 18 1 0 -0.752450 -2.104966 1.308387 19 1 0 -1.173439 -0.440455 1.831923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465774 1.470416 0.000000 4 C 2.864984 2.518191 1.480890 0.000000 5 C 2.433777 2.830378 2.522380 1.469253 0.000000 6 C 1.455642 2.439820 2.874305 2.465488 1.348105 7 H 1.089757 2.134276 3.467032 3.953332 3.391272 8 H 2.130839 1.089664 2.186792 3.491187 3.919984 9 H 3.438649 3.921014 3.494315 2.185621 1.090857 10 H 2.183529 3.395753 3.961046 3.466442 2.134887 11 O 4.877595 4.237629 3.113525 2.784377 3.766155 12 S 4.876331 3.966600 3.011063 3.359650 4.461949 13 O 6.009820 4.926948 3.966421 4.517937 5.756082 14 C 4.212915 3.776169 2.483024 1.348895 2.438892 15 H 4.925092 4.229124 2.783011 2.153544 3.454158 16 H 4.866838 4.655321 3.481066 2.140050 2.693970 17 C 3.679646 2.445424 1.351119 2.486375 3.781721 18 H 4.046155 2.702520 2.141707 3.484645 4.662444 19 H 4.605484 3.453657 2.153785 2.792292 4.236893 6 7 8 9 10 6 C 0.000000 7 H 2.182318 0.000000 8 H 3.441886 2.491730 0.000000 9 H 2.131520 4.304914 5.010546 0.000000 10 H 1.088115 2.459003 4.306156 2.495065 0.000000 11 O 4.673829 5.862946 4.858057 4.100930 5.567823 12 S 5.090926 5.760301 4.279473 5.059010 6.058230 13 O 6.377238 6.848974 5.002182 6.369819 7.381951 14 C 3.674432 5.300599 4.654674 2.633035 4.571421 15 H 4.607366 6.009345 4.935434 3.713446 5.564788 16 H 4.037157 5.926818 5.606052 2.426318 4.756222 17 C 4.224493 4.577216 2.642644 4.657691 5.310490 18 H 4.880692 4.765836 2.439956 5.611096 5.939004 19 H 4.933913 5.561895 3.713489 4.942558 6.016702 11 12 13 14 15 11 O 0.000000 12 S 1.423856 0.000000 13 O 2.584849 1.418638 0.000000 14 C 2.407523 3.332065 4.339055 0.000000 15 H 2.354118 3.077784 3.773877 1.081428 0.000000 16 H 2.878289 4.071862 5.104318 1.082090 1.799965 17 C 3.109925 2.592554 3.093204 2.938246 2.710024 18 H 3.900664 3.034558 3.199788 4.018700 3.735493 19 H 2.982278 2.632130 2.869008 2.725498 2.118751 16 17 18 19 16 H 0.000000 17 C 4.017250 0.000000 18 H 5.096465 1.081295 0.000000 19 H 3.752532 1.082096 1.794971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863211 0.6624801 0.5769821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8088949639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784017853061E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085394 -0.000149392 -0.000466948 2 6 0.000076144 0.000023434 -0.000019418 3 6 0.000555919 0.000155902 0.000644549 4 6 0.000833129 0.000179487 0.000714265 5 6 0.000738261 -0.000047104 0.000366808 6 6 0.000225135 -0.000182376 -0.000264632 7 1 -0.000041942 -0.000016981 -0.000082166 8 1 -0.000013821 0.000006442 -0.000015890 9 1 0.000085712 -0.000008539 0.000043562 10 1 0.000002518 -0.000028788 -0.000054094 11 8 -0.002149670 0.000204014 -0.002154724 12 16 -0.003386710 0.000508374 -0.002785429 13 8 -0.000290610 -0.001365511 -0.000308361 14 6 0.001666636 0.000408455 0.001772175 15 1 0.000110175 0.000044809 0.000073659 16 1 0.000219411 0.000000384 0.000278558 17 6 0.001245246 0.000202227 0.001936766 18 1 0.000122958 0.000023175 0.000230394 19 1 0.000086903 0.000041988 0.000090927 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386710 RMS 0.000894365 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716191 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.42324 # 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 2.763048 -1.149530 -0.453483 2 6 0 1.620822 -1.557196 0.135827 3 6 0 0.653439 -0.604776 0.701829 4 6 0 0.971100 0.836897 0.574103 5 6 0 2.218390 1.198366 -0.114080 6 6 0 3.068844 0.267338 -0.590279 7 1 0 3.490036 -1.858364 -0.849131 8 1 0 1.379161 -2.614864 0.237522 9 1 0 2.424494 2.264543 -0.217753 10 1 0 3.997443 0.535435 -1.090158 11 8 0 -1.527582 1.184226 -0.657364 12 16 0 -2.014845 -0.152107 -0.656045 13 8 0 -3.223676 -0.704346 -0.161919 14 6 0 0.141786 1.805983 1.010699 15 1 0 -0.775766 1.625562 1.553612 16 1 0 0.326642 2.859111 0.845109 17 6 0 -0.486377 -1.054346 1.269204 18 1 0 -0.742845 -2.103090 1.326981 19 1 0 -1.166947 -0.435772 1.838924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470814 0.000000 4 C 2.865816 2.519108 1.481770 0.000000 5 C 2.434022 2.830665 2.523113 1.469690 0.000000 6 C 1.455933 2.439861 2.874771 2.465910 1.347906 7 H 1.089722 2.134198 3.467454 3.954119 3.391310 8 H 2.130689 1.089680 2.186940 3.492056 3.920288 9 H 3.438907 3.921301 3.495034 2.185764 1.090853 10 H 2.183619 3.395655 3.961523 3.466900 2.134769 11 O 4.888506 4.249352 3.131259 2.807234 3.785190 12 S 4.885095 3.977363 3.027948 3.377464 4.476358 13 O 6.010330 4.927999 3.973412 4.529162 5.765300 14 C 4.213063 3.776762 2.483737 1.348149 2.438567 15 H 4.924711 4.228913 2.782547 2.152434 3.453790 16 H 4.867404 4.656367 3.482217 2.139654 2.693850 17 C 3.679059 2.444931 1.350262 2.486806 3.782056 18 H 4.046062 2.702549 2.141347 3.485391 4.663173 19 H 4.605371 3.453953 2.152987 2.791183 4.236170 6 7 8 9 10 6 C 0.000000 7 H 2.182433 0.000000 8 H 3.442002 2.491767 0.000000 9 H 2.131382 4.304925 5.010849 0.000000 10 H 1.088141 2.458826 4.306103 2.495010 0.000000 11 O 4.687463 5.871168 4.866524 4.120588 5.579798 12 S 5.101387 5.766481 4.287530 5.073463 6.067024 13 O 6.381495 6.846747 4.999574 6.381164 7.385340 14 C 3.673994 5.300677 4.655404 2.632514 4.570994 15 H 4.606742 6.008991 4.935283 3.713179 5.564299 16 H 4.036991 5.927232 5.607260 2.425731 4.755998 17 C 4.224230 4.576641 2.641933 4.658244 5.310239 18 H 4.880962 4.765777 2.439619 5.611992 5.939251 19 H 4.933286 5.562094 3.714242 4.941667 6.016119 11 12 13 14 15 11 O 0.000000 12 S 1.422396 0.000000 13 O 2.586291 1.417886 0.000000 14 C 2.440451 3.356070 4.359257 0.000000 15 H 2.376640 3.094836 3.789958 1.081299 0.000000 16 H 2.915615 4.099202 5.130019 1.081975 1.799701 17 C 3.131609 2.618556 3.108605 2.939881 2.710451 18 H 3.919168 3.058874 3.213695 4.020380 3.735678 19 H 2.997650 2.650333 2.881951 2.724739 2.117433 16 17 18 19 16 H 0.000000 17 C 4.019453 0.000000 18 H 5.098965 1.081192 0.000000 19 H 3.751630 1.081846 1.794964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736225 0.6589906 0.5751384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4177252480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827153743649E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-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 -0.000101666 -0.000144625 -0.000465728 2 6 0.000069944 0.000030371 -0.000003673 3 6 0.000549162 0.000161364 0.000629785 4 6 0.000817755 0.000165966 0.000691668 5 6 0.000732154 -0.000053563 0.000378991 6 6 0.000219830 -0.000181055 -0.000245722 7 1 -0.000044976 -0.000016064 -0.000082259 8 1 -0.000014166 0.000007307 -0.000012755 9 1 0.000086252 -0.000009514 0.000047531 10 1 0.000003222 -0.000028222 -0.000049870 11 8 -0.002025833 0.000211937 -0.001942234 12 16 -0.003174531 0.000461315 -0.002567746 13 8 -0.000250645 -0.001319859 -0.000303978 14 6 0.001519071 0.000354352 0.001580098 15 1 0.000104132 0.000039141 0.000077749 16 1 0.000193075 0.000000699 0.000238902 17 6 0.001126451 0.000249039 0.001735655 18 1 0.000107721 0.000027291 0.000204108 19 1 0.000083049 0.000044120 0.000089477 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174531 RMS 0.000828850 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100268 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69252 # 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 2.762122 -1.150762 -0.457171 2 6 0 1.621469 -1.556990 0.135768 3 6 0 0.657567 -0.603574 0.706884 4 6 0 0.977385 0.838426 0.579624 5 6 0 2.224289 1.197964 -0.111059 6 6 0 3.070617 0.265948 -0.592191 7 1 0 3.486045 -1.860237 -0.857172 8 1 0 1.377832 -2.614320 0.236411 9 1 0 2.432691 2.263849 -0.213055 10 1 0 3.998098 0.532747 -1.094883 11 8 0 -1.539519 1.185312 -0.668448 12 16 0 -2.023956 -0.150639 -0.663494 13 8 0 -3.225266 -0.712240 -0.163657 14 6 0 0.153663 1.808439 1.022768 15 1 0 -0.767120 1.628376 1.560095 16 1 0 0.344132 2.861767 0.865733 17 6 0 -0.477586 -1.052236 1.282511 18 1 0 -0.733743 -2.100698 1.344808 19 1 0 -1.160098 -0.430767 1.846308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466494 1.471150 0.000000 4 C 2.866549 2.519895 1.482512 0.000000 5 C 2.434250 2.830917 2.523726 1.470062 0.000000 6 C 1.456182 2.439889 2.875148 2.466273 1.347743 7 H 1.089688 2.134135 3.467818 3.954812 3.391357 8 H 2.130567 1.089694 2.187059 3.492793 3.920552 9 H 3.439141 3.921552 3.495636 2.185884 1.090846 10 H 2.183693 3.395567 3.961911 3.467293 2.134671 11 O 4.899592 4.261317 3.149419 2.830692 3.804878 12 S 4.893808 3.988203 3.045267 3.395826 4.491269 13 O 6.010597 4.928904 3.980709 4.540849 5.774886 14 C 4.213212 3.777213 2.484252 1.347524 2.438388 15 H 4.924279 4.228548 2.781960 2.151428 3.453482 16 H 4.867971 4.657236 3.483111 2.139340 2.693948 17 C 3.678574 2.444550 1.349524 2.487086 3.782270 18 H 4.046058 2.702669 2.141044 3.485960 4.663762 19 H 4.605239 3.454192 2.152221 2.790014 4.235343 6 7 8 9 10 6 C 0.000000 7 H 2.182535 0.000000 8 H 3.442098 2.491811 0.000000 9 H 2.131268 4.304942 5.011115 0.000000 10 H 1.088165 2.458674 4.306062 2.494962 0.000000 11 O 4.701532 5.879394 4.875132 4.141145 5.592217 12 S 5.112074 5.772377 4.295546 5.088649 6.076039 13 O 6.385816 6.844016 4.996647 6.393124 7.388787 14 C 3.673689 5.300767 4.655936 2.632228 4.570724 15 H 4.606167 6.008578 4.934919 3.713042 5.563867 16 H 4.037021 5.927676 5.608218 2.425566 4.756030 17 C 4.223963 4.576186 2.641402 4.658632 5.309983 18 H 4.881202 4.765831 2.439488 5.612710 5.939482 19 H 4.932610 5.562269 3.714938 4.940655 6.015477 11 12 13 14 15 11 O 0.000000 12 S 1.421079 0.000000 13 O 2.587906 1.417173 0.000000 14 C 2.472926 3.379865 4.379337 0.000000 15 H 2.399857 3.112696 3.806875 1.081196 0.000000 16 H 2.951670 4.125647 5.154976 1.081867 1.799520 17 C 3.152866 2.644063 3.123579 2.940987 2.710455 18 H 3.937046 3.082313 3.226604 4.021512 3.735433 19 H 3.013249 2.669050 2.895532 2.723644 2.115756 16 17 18 19 16 H 0.000000 17 C 4.020988 0.000000 18 H 5.100724 1.081097 0.000000 19 H 3.750336 1.081626 1.794979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612201 0.6554788 0.5732631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0294844014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866887775436E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-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 -0.000113713 -0.000138793 -0.000455139 2 6 0.000062920 0.000035446 0.000008105 3 6 0.000534087 0.000163418 0.000605988 4 6 0.000793560 0.000153673 0.000662528 5 6 0.000718270 -0.000058660 0.000382803 6 6 0.000212756 -0.000177487 -0.000224603 7 1 -0.000046938 -0.000014835 -0.000080497 8 1 -0.000014338 0.000007931 -0.000010098 9 1 0.000085663 -0.000010475 0.000049926 10 1 0.000003827 -0.000027456 -0.000045428 11 8 -0.001910002 0.000216000 -0.001740650 12 16 -0.002952275 0.000409528 -0.002352403 13 8 -0.000211656 -0.001261151 -0.000296702 14 6 0.001384980 0.000313481 0.001403209 15 1 0.000098096 0.000035023 0.000078706 16 1 0.000170415 0.000001825 0.000203893 17 6 0.001012498 0.000278262 0.001544971 18 1 0.000093407 0.000029581 0.000178910 19 1 0.000078444 0.000044689 0.000086480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952275 RMS 0.000764526 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005658491 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96180 # 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 2.761048 -1.152031 -0.461067 2 6 0 1.622079 -1.556730 0.135805 3 6 0 0.661927 -0.602231 0.712138 4 6 0 0.984017 0.839952 0.585347 5 6 0 2.230529 1.197505 -0.107750 6 6 0 3.072501 0.264442 -0.594090 7 1 0 3.481637 -1.862217 -0.865712 8 1 0 1.376374 -2.613689 0.235440 9 1 0 2.441498 2.263063 -0.207769 10 1 0 3.998878 0.529896 -1.099570 11 8 0 -1.551770 1.186546 -0.679244 12 16 0 -2.033142 -0.149225 -0.670915 13 8 0 -3.226764 -0.720433 -0.165485 14 6 0 0.165435 1.810850 1.034431 15 1 0 -0.758011 1.631236 1.567151 16 1 0 0.360987 2.864245 0.884970 17 6 0 -0.469023 -1.049741 1.295388 18 1 0 -0.725164 -2.097864 1.361786 19 1 0 -1.152964 -0.425504 1.854001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466779 1.471435 0.000000 4 C 2.867197 2.520574 1.483141 0.000000 5 C 2.434462 2.831137 2.524237 1.470381 0.000000 6 C 1.456398 2.439905 2.875451 2.466587 1.347609 7 H 1.089655 2.134084 3.468132 3.955426 3.391412 8 H 2.130466 1.089706 2.187153 3.493424 3.920785 9 H 3.439352 3.921774 3.496142 2.185985 1.090838 10 H 2.183755 3.395487 3.962226 3.467632 2.134589 11 O 4.910901 4.273544 3.167984 2.854738 3.825246 12 S 4.902440 3.999063 3.062915 3.414661 4.506631 13 O 6.010619 4.929650 3.988247 4.552936 5.784796 14 C 4.213358 3.777556 2.484620 1.346995 2.438315 15 H 4.923822 4.228085 2.781303 2.150519 3.453229 16 H 4.868530 4.657963 3.483804 2.139089 2.694198 17 C 3.678173 2.444254 1.348886 2.487251 3.782392 18 H 4.046118 2.702852 2.140790 3.486390 4.664237 19 H 4.605092 3.454379 2.151491 2.788825 4.234459 6 7 8 9 10 6 C 0.000000 7 H 2.182624 0.000000 8 H 3.442180 2.491862 0.000000 9 H 2.131172 4.304964 5.011350 0.000000 10 H 1.088187 2.458542 4.306030 2.494917 0.000000 11 O 4.716079 5.887691 4.883898 4.162615 5.605136 12 S 5.122950 5.777982 4.303471 5.104512 6.085246 13 O 6.390182 6.840806 4.993400 6.405641 7.392276 14 C 3.673485 5.300864 4.656318 2.632113 4.570568 15 H 4.605639 6.008132 4.934414 3.713005 5.563483 16 H 4.037190 5.928135 5.608980 2.425701 4.756242 17 C 4.223694 4.575826 2.641006 4.658893 5.309728 18 H 4.881414 4.765968 2.439508 5.613282 5.939694 19 H 4.931909 5.562419 3.715568 4.939579 6.014802 11 12 13 14 15 11 O 0.000000 12 S 1.419885 0.000000 13 O 2.589619 1.416500 0.000000 14 C 2.505041 3.403504 4.399342 0.000000 15 H 2.423653 3.131284 3.824541 1.081113 0.000000 16 H 2.986650 4.151341 5.179318 1.081767 1.799400 17 C 3.173719 2.669034 3.138110 2.941703 2.710167 18 H 3.954293 3.104814 3.238499 4.022234 3.734894 19 H 3.029040 2.688168 2.909632 2.722343 2.113871 16 17 18 19 16 H 0.000000 17 C 4.022020 0.000000 18 H 5.101921 1.081008 0.000000 19 H 3.748802 1.081432 1.795014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491084 0.6519549 0.5713562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6442533606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903390631186E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121299 -0.000132259 -0.000436650 2 6 0.000055066 0.000039169 0.000015662 3 6 0.000512338 0.000162946 0.000574956 4 6 0.000762818 0.000142733 0.000628493 5 6 0.000698248 -0.000062651 0.000379147 6 6 0.000204975 -0.000172384 -0.000202096 7 1 -0.000047848 -0.000013443 -0.000077173 8 1 -0.000014451 0.000008385 -0.000008040 9 1 0.000084098 -0.000011406 0.000050852 10 1 0.000004379 -0.000026559 -0.000040923 11 8 -0.001803023 0.000217090 -0.001554576 12 16 -0.002730402 0.000356466 -0.002146701 13 8 -0.000174870 -0.001194791 -0.000287095 14 6 0.001265724 0.000283033 0.001244883 15 1 0.000092313 0.000032152 0.000077523 16 1 0.000151377 0.000003197 0.000173946 17 6 0.000906587 0.000293724 0.001369511 18 1 0.000080480 0.000030499 0.000155737 19 1 0.000073491 0.000044097 0.000082544 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730402 RMS 0.000703241 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379566 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 3.23108 # 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 2.759845 -1.153335 -0.465114 2 6 0 1.622640 -1.556418 0.135912 3 6 0 0.666471 -0.600756 0.717535 4 6 0 0.990956 0.841482 0.591235 5 6 0 2.237083 1.196987 -0.104190 6 6 0 3.074497 0.262827 -0.595953 7 1 0 3.476870 -1.864292 -0.874622 8 1 0 1.374774 -2.612975 0.234572 9 1 0 2.450868 2.262182 -0.201977 10 1 0 3.999796 0.526883 -1.104176 11 8 0 -1.564372 1.187923 -0.689746 12 16 0 -2.042371 -0.147883 -0.678295 13 8 0 -3.228158 -0.728885 -0.167393 14 6 0 0.177158 1.813265 1.045719 15 1 0 -0.748480 1.634210 1.574675 16 1 0 0.377362 2.866620 0.902950 17 6 0 -0.460691 -1.046920 1.307824 18 1 0 -0.717106 -2.094654 1.377881 19 1 0 -1.145599 -0.420039 1.861946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467025 1.471677 0.000000 4 C 2.867776 2.521164 1.483676 0.000000 5 C 2.434659 2.831330 2.524666 1.470658 0.000000 6 C 1.456585 2.439911 2.875694 2.466861 1.347497 7 H 1.089625 2.134042 3.468404 3.955973 3.391470 8 H 2.130382 1.089717 2.187229 3.493966 3.920988 9 H 3.439544 3.921968 3.496568 2.186074 1.090828 10 H 2.183807 3.395413 3.962481 3.467926 2.134518 11 O 4.922479 4.286043 3.186922 2.879346 3.846299 12 S 4.910973 4.009888 3.080789 3.433893 4.522388 13 O 6.010405 4.930218 3.995954 4.565358 5.794984 14 C 4.213503 3.777821 2.484881 1.346545 2.438315 15 H 4.923362 4.227571 2.780621 2.149700 3.453019 16 H 4.869072 4.658576 3.484345 2.138889 2.694544 17 C 3.677837 2.444020 1.348331 2.487336 3.782445 18 H 4.046220 2.703072 2.140578 3.486715 4.664619 19 H 4.604934 3.454518 2.150798 2.787652 4.233557 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.442247 2.491916 0.000000 9 H 2.131091 4.304987 5.011557 0.000000 10 H 1.088207 2.458428 4.306007 2.494875 0.000000 11 O 4.731142 5.896127 4.892828 4.184986 5.618602 12 S 5.133984 5.783305 4.311251 5.120985 6.094625 13 O 6.394577 6.837157 4.989825 6.418646 7.395798 14 C 3.673352 5.300966 4.656592 2.632115 4.570491 15 H 4.605157 6.007675 4.933829 3.713041 5.563141 16 H 4.037448 5.928595 5.609592 2.426034 4.756569 17 C 4.223429 4.575538 2.640706 4.659059 5.309476 18 H 4.881597 4.766159 2.439626 5.613736 5.939884 19 H 4.931205 5.562543 3.716126 4.938488 6.014119 11 12 13 14 15 11 O 0.000000 12 S 1.418799 0.000000 13 O 2.591368 1.415866 0.000000 14 C 2.536892 3.427044 4.419315 0.000000 15 H 2.447950 3.150537 3.842892 1.081047 0.000000 16 H 3.020768 4.176442 5.203178 1.081675 1.799325 17 C 3.194201 2.693445 3.152188 2.942144 2.709703 18 H 3.970926 3.126356 3.249397 4.022670 3.734185 19 H 3.045003 2.707599 2.924150 2.720948 2.111910 16 17 18 19 16 H 0.000000 17 C 4.022692 0.000000 18 H 5.102711 1.080927 0.000000 19 H 3.747160 1.081263 1.795066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372822 0.6484273 0.5694182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2620720300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936888205831E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 -0.000124619 -0.000125326 -0.000412031 2 6 0.000046431 0.000041883 0.000019234 3 6 0.000485735 0.000160645 0.000538723 4 6 0.000727615 0.000133116 0.000591161 5 6 0.000673480 -0.000065646 0.000369081 6 6 0.000197270 -0.000166353 -0.000178882 7 1 -0.000047782 -0.000012017 -0.000072653 8 1 -0.000014577 0.000008719 -0.000006611 9 1 0.000081716 -0.000012263 0.000050479 10 1 0.000004929 -0.000025591 -0.000036454 11 8 -0.001704476 0.000215879 -0.001386170 12 16 -0.002516137 0.000304974 -0.001954817 13 8 -0.000140890 -0.001125066 -0.000275715 14 6 0.001160922 0.000260012 0.001106113 15 1 0.000086924 0.000030156 0.000075052 16 1 0.000135551 0.000004465 0.000148879 17 6 0.000810288 0.000299203 0.001211470 18 1 0.000069113 0.000030487 0.000135039 19 1 0.000068508 0.000042724 0.000078102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516137 RMS 0.000646040 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244672 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 3.50036 # 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 2.758534 -1.154671 -0.469252 2 6 0 1.623135 -1.556056 0.136060 3 6 0 0.671150 -0.599160 0.723016 4 6 0 0.998161 0.843024 0.597245 5 6 0 2.243921 1.196412 -0.100426 6 6 0 3.076610 0.261109 -0.597750 7 1 0 3.471808 -1.866454 -0.883767 8 1 0 1.373012 -2.612181 0.233760 9 1 0 2.460743 2.261202 -0.195779 10 1 0 4.000868 0.523713 -1.108654 11 8 0 -1.577355 1.189436 -0.699952 12 16 0 -2.051614 -0.146623 -0.685625 13 8 0 -3.229438 -0.737560 -0.169370 14 6 0 0.188881 1.815723 1.056671 15 1 0 -0.738553 1.637349 1.582598 16 1 0 0.393401 2.868947 0.919825 17 6 0 -0.452591 -1.043823 1.319818 18 1 0 -0.709554 -2.091127 1.393093 19 1 0 -1.138050 -0.414416 1.870095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868295 2.521680 1.484133 0.000000 5 C 2.434841 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467101 1.347403 7 H 1.089595 2.134007 3.468641 3.956463 3.391531 8 H 2.130313 1.089728 2.187289 3.494435 3.921166 9 H 3.439718 3.922137 3.496927 2.186152 1.090817 10 H 2.183850 3.395344 3.962686 3.468184 2.134458 11 O 4.934369 4.298812 3.206196 2.904481 3.868027 12 S 4.919401 4.020628 3.098790 3.453445 4.538482 13 O 6.009968 4.930587 4.003760 4.578050 5.805399 14 C 4.213644 3.778029 2.485070 1.346161 2.438362 15 H 4.922914 4.227041 2.779949 2.148964 3.452846 16 H 4.869589 4.659097 3.484774 2.138728 2.694942 17 C 3.677551 2.443830 1.347847 2.487365 3.782449 18 H 4.046345 2.703307 2.140400 3.486963 4.664925 19 H 4.604768 3.454615 2.150145 2.786521 4.232664 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442303 2.491972 0.000000 9 H 2.131020 4.305012 5.011738 0.000000 10 H 1.088226 2.458328 4.305988 2.494833 0.000000 11 O 4.746749 5.904770 4.901916 4.208219 5.632654 12 S 5.145158 5.788374 4.318832 5.137989 6.104166 13 O 6.398991 6.833115 4.985906 6.432063 7.399350 14 C 3.673270 5.301070 4.656789 2.632193 4.570466 15 H 4.604717 6.007223 4.933211 3.713127 5.562834 16 H 4.037755 5.929044 5.610088 2.426486 4.756960 17 C 4.223171 4.575305 2.640472 4.659156 5.309231 18 H 4.881752 4.766378 2.439801 5.614095 5.940050 19 H 4.930512 5.562640 3.716610 4.937416 6.013444 11 12 13 14 15 11 O 0.000000 12 S 1.417808 0.000000 13 O 2.593108 1.415272 0.000000 14 C 2.568570 3.450538 4.439294 0.000000 15 H 2.472701 3.170413 3.861877 1.080995 0.000000 16 H 3.054229 4.201099 5.226682 1.081589 1.799283 17 C 3.214345 2.717286 3.165810 2.942403 2.709153 18 H 3.986981 3.146950 3.259333 4.022915 3.733402 19 H 3.061123 2.727273 2.939004 2.719545 2.109975 16 17 18 19 16 H 0.000000 17 C 4.023116 0.000000 18 H 5.103217 1.080854 0.000000 19 H 3.745508 1.081116 1.795132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257371 0.6449032 0.5674501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8829768728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967628971762E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 -0.000124168 -0.000118247 -0.000383161 2 6 0.000037220 0.000043787 0.000019464 3 6 0.000456055 0.000157058 0.000499373 4 6 0.000689754 0.000124666 0.000552008 5 6 0.000645190 -0.000067696 0.000353828 6 6 0.000190095 -0.000159880 -0.000155615 7 1 -0.000046875 -0.000010651 -0.000067336 8 1 -0.000014754 0.000008974 -0.000005765 9 1 0.000078679 -0.000012998 0.000049023 10 1 0.000005507 -0.000024597 -0.000032102 11 8 -0.001613450 0.000212793 -0.001235914 12 16 -0.002314119 0.000257188 -0.001778731 13 8 -0.000109816 -0.001055073 -0.000263133 14 6 0.001069213 0.000241849 0.000986277 15 1 0.000081994 0.000028690 0.000071941 16 1 0.000122417 0.000005454 0.000128195 17 6 0.000724074 0.000297886 0.001071215 18 1 0.000059287 0.000029903 0.000116934 19 1 0.000063699 0.000040894 0.000073499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314119 RMS 0.000593407 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230766 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76965 # 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 2.757143 -1.156037 -0.473421 2 6 0 1.623551 -1.555645 0.136220 3 6 0 0.675919 -0.597450 0.728525 4 6 0 1.005593 0.844583 0.603334 5 6 0 2.251008 1.195780 -0.096508 6 6 0 3.078846 0.259293 -0.599454 7 1 0 3.466521 -1.868693 -0.893014 8 1 0 1.371067 -2.611307 0.232951 9 1 0 2.471053 2.260124 -0.189284 10 1 0 4.002111 0.520390 -1.112958 11 8 0 -1.590735 1.191081 -0.709869 12 16 0 -2.060851 -0.145453 -0.692897 13 8 0 -3.230593 -0.746431 -0.171404 14 6 0 0.200645 1.818246 1.067334 15 1 0 -0.728244 1.640683 1.590877 16 1 0 0.409227 2.871264 0.935755 17 6 0 -0.444719 -1.040490 1.331379 18 1 0 -0.702483 -2.087329 1.407453 19 1 0 -1.130348 -0.408669 1.878417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868763 2.522133 1.484526 0.000000 5 C 2.435010 2.831643 2.525324 1.471113 0.000000 6 C 1.456892 2.439897 2.876038 2.467314 1.347323 7 H 1.089567 2.133978 3.468849 3.956904 3.391591 8 H 2.130253 1.089738 2.187337 3.494843 3.921320 9 H 3.439874 3.922283 3.497229 2.186223 1.090805 10 H 2.183887 3.395278 3.962850 3.468411 2.134405 11 O 4.946606 4.311844 3.225762 2.930099 3.890401 12 S 4.927729 4.031240 3.116834 3.473250 4.554856 13 O 6.009323 4.930737 4.011596 4.590949 5.815989 14 C 4.213782 3.778197 2.485209 1.345830 2.438438 15 H 4.922488 4.226520 2.779310 2.148304 3.452702 16 H 4.870075 4.659545 3.485118 2.138596 2.695361 17 C 3.677305 2.443671 1.347422 2.487359 3.782420 18 H 4.046480 2.703545 2.140251 3.487153 4.665170 19 H 4.604594 3.454673 2.149533 2.785449 4.231803 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492028 0.000000 9 H 2.130957 4.305035 5.011895 0.000000 10 H 1.088244 2.458242 4.305972 2.494792 0.000000 11 O 4.762920 5.913679 4.911144 4.232255 5.647321 12 S 5.156456 5.793225 4.326164 5.155442 6.113862 13 O 6.403415 6.828728 4.981620 6.445809 7.402929 14 C 3.673222 5.301173 4.656933 2.632318 4.570476 15 H 4.604316 6.006787 4.932595 3.713244 5.562557 16 H 4.038085 5.929472 5.610495 2.427001 4.757378 17 C 4.222921 4.575111 2.640282 4.659205 5.308995 18 H 4.881881 4.766608 2.440003 5.614379 5.940191 19 H 4.929841 5.562707 3.717022 4.936389 6.012788 11 12 13 14 15 11 O 0.000000 12 S 1.416904 0.000000 13 O 2.594808 1.414717 0.000000 14 C 2.600159 3.474030 4.459308 0.000000 15 H 2.497892 3.190885 3.881455 1.080953 0.000000 16 H 3.087222 4.225443 5.249933 1.081511 1.799265 17 C 3.234185 2.740560 3.178981 2.942547 2.708582 18 H 4.002501 3.166625 3.268353 4.023038 3.732611 19 H 3.077398 2.747139 2.954129 2.718188 2.108129 16 17 18 19 16 H 0.000000 17 C 4.023377 0.000000 18 H 5.103532 1.080787 0.000000 19 H 3.743910 1.080989 1.795209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144688 0.6413885 0.5654534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5070222551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995863633085E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120646 -0.000111209 -0.000351867 2 6 0.000027730 0.000045022 0.000017226 3 6 0.000424900 0.000152556 0.000458832 4 6 0.000650710 0.000117189 0.000512405 5 6 0.000614435 -0.000068847 0.000334709 6 6 0.000183596 -0.000153322 -0.000132950 7 1 -0.000045287 -0.000009406 -0.000061591 8 1 -0.000014974 0.000009177 -0.000005392 9 1 0.000075150 -0.000013563 0.000046727 10 1 0.000006109 -0.000023607 -0.000027949 11 8 -0.001528919 0.000208187 -0.001103201 12 16 -0.002126896 0.000214472 -0.001618996 13 8 -0.000081519 -0.000986890 -0.000249861 14 6 0.000988869 0.000226612 0.000883754 15 1 0.000077531 0.000027494 0.000068622 16 1 0.000111445 0.000006107 0.000111256 17 6 0.000647682 0.000292192 0.000948039 18 1 0.000050887 0.000029003 0.000101319 19 1 0.000059197 0.000038834 0.000068920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126896 RMS 0.000545447 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308530 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.03894 # 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 2.755697 -1.157429 -0.477566 2 6 0 1.623873 -1.555185 0.136364 3 6 0 0.680739 -0.595635 0.734013 4 6 0 1.013216 0.846159 0.609459 5 6 0 2.258306 1.195091 -0.092488 6 6 0 3.081211 0.257384 -0.601043 7 1 0 3.461076 -1.871004 -0.902242 8 1 0 1.368920 -2.610356 0.232095 9 1 0 2.481725 2.258949 -0.182603 10 1 0 4.003542 0.516919 -1.117047 11 8 0 -1.604516 1.192850 -0.719506 12 16 0 -2.070066 -0.144373 -0.700108 13 8 0 -3.231611 -0.755471 -0.173482 14 6 0 0.212482 1.820844 1.077758 15 1 0 -0.717563 1.644221 1.599498 16 1 0 0.424938 2.873591 0.950893 17 6 0 -0.437067 -1.036953 1.342523 18 1 0 -0.695867 -2.083297 1.421004 19 1 0 -1.122519 -0.402819 1.886885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472216 0.000000 4 C 2.869187 2.522534 1.484865 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457018 2.439879 2.876157 2.467504 1.347254 7 H 1.089540 2.133954 3.469030 3.957301 3.391650 8 H 2.130203 1.089747 2.187376 3.495200 3.921452 9 H 3.440015 3.922406 3.497483 2.186289 1.090793 10 H 2.183917 3.395215 3.962981 3.468613 2.134358 11 O 4.959215 4.325125 3.245580 2.956157 3.913382 12 S 4.935970 4.041690 3.134847 3.493243 4.571452 13 O 6.008486 4.930646 4.019400 4.603995 5.826701 14 C 4.213916 3.778336 2.485316 1.345544 2.438533 15 H 4.922090 4.226024 2.778717 2.147713 3.452583 16 H 4.870530 4.659932 3.485399 2.138488 2.695783 17 C 3.677089 2.443533 1.347047 2.487330 3.782369 18 H 4.046615 2.703774 2.140126 3.487303 4.665365 19 H 4.604413 3.454698 2.148960 2.784443 4.230982 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442381 2.492084 0.000000 9 H 2.130900 4.305057 5.012029 0.000000 10 H 1.088262 2.458167 4.305957 2.494751 0.000000 11 O 4.779662 5.922906 4.920492 4.257018 5.662618 12 S 5.167870 5.797900 4.333209 5.173256 6.123713 13 O 6.407839 6.824043 4.976944 6.459801 7.406533 14 C 3.673198 5.301274 4.657040 2.632473 4.570506 15 H 4.603952 6.006374 4.932000 3.713384 5.562307 16 H 4.038419 5.929876 5.610833 2.427544 4.757803 17 C 4.222681 4.574946 2.640120 4.659219 5.308767 18 H 4.881985 4.766835 2.440213 5.614601 5.940309 19 H 4.929198 5.562745 3.717366 4.935419 6.012156 11 12 13 14 15 11 O 0.000000 12 S 1.416078 0.000000 13 O 2.596447 1.414200 0.000000 14 C 2.631733 3.497558 4.479373 0.000000 15 H 2.523529 3.211934 3.901592 1.080921 0.000000 16 H 3.119905 4.249583 5.273013 1.081439 1.799264 17 C 3.253755 2.763282 3.191705 2.942620 2.708026 18 H 4.017532 3.185431 3.276508 4.023087 3.731852 19 H 3.093826 2.767160 2.969469 2.716908 2.106408 16 17 18 19 16 H 0.000000 17 C 4.023529 0.000000 18 H 5.103719 1.080728 0.000000 19 H 3.742402 1.080879 1.795295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034729 0.6378879 0.5634303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1342874892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102183297742E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114866 -0.000104380 -0.000319753 2 6 0.000018385 0.000045676 0.000013490 3 6 0.000393540 0.000147417 0.000418740 4 6 0.000611611 0.000110490 0.000473495 5 6 0.000582166 -0.000069174 0.000313074 6 6 0.000177666 -0.000146872 -0.000111574 7 1 -0.000043194 -0.000008313 -0.000055733 8 1 -0.000015202 0.000009343 -0.000005352 9 1 0.000071292 -0.000013933 0.000043849 10 1 0.000006714 -0.000022639 -0.000024063 11 8 -0.001449917 0.000202362 -0.000986748 12 16 -0.001955520 0.000177484 -0.001475301 13 8 -0.000055725 -0.000921723 -0.000236339 14 6 0.000918106 0.000213000 0.000796418 15 1 0.000073494 0.000026393 0.000065327 16 1 0.000102179 0.000006440 0.000097407 17 6 0.000580457 0.000283792 0.000840616 18 1 0.000043751 0.000027955 0.000087973 19 1 0.000055064 0.000036682 0.000064474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955520 RMS 0.000502028 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448576 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.30823 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.754222 -1.158848 -0.481640 2 6 0 1.624091 -1.554680 0.136471 3 6 0 0.685576 -0.593723 0.739437 4 6 0 1.020993 0.847753 0.615588 5 6 0 2.265779 1.194348 -0.088414 6 6 0 3.083706 0.255388 -0.602497 7 1 0 3.455533 -1.873378 -0.911348 8 1 0 1.366556 -2.609328 0.231152 9 1 0 2.492686 2.257680 -0.175837 10 1 0 4.005171 0.513305 -1.120889 11 8 0 -1.618694 1.194738 -0.728877 12 16 0 -2.079249 -0.143380 -0.707258 13 8 0 -3.232482 -0.764661 -0.175594 14 6 0 0.224415 1.823518 1.087992 15 1 0 -0.706516 1.647957 1.608455 16 1 0 0.440609 2.875941 0.965377 17 6 0 -0.429626 -1.033237 1.353272 18 1 0 -0.689676 -2.079060 1.433804 19 1 0 -1.114579 -0.396883 1.895479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869571 2.522888 1.485159 0.000000 5 C 2.435310 2.831871 2.525783 1.471474 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 1.089514 2.133934 3.469189 3.957660 3.391708 8 H 2.130160 1.089757 2.187407 3.495513 3.921565 9 H 3.440142 3.922510 3.497696 2.186350 1.090781 10 H 2.183943 3.395153 3.963084 3.468793 2.134318 11 O 4.972211 4.338638 3.265609 2.982605 3.936918 12 S 4.944140 4.051959 3.152776 3.513370 4.588219 13 O 6.007468 4.930296 4.027119 4.617131 5.837482 14 C 4.214045 3.778454 2.485401 1.345296 2.438638 15 H 4.921724 4.225560 2.778173 2.147185 3.452487 16 H 4.870953 4.660270 3.485631 2.138397 2.696196 17 C 3.676897 2.443412 1.346715 2.487288 3.782302 18 H 4.046746 2.703991 2.140021 3.487421 4.665519 19 H 4.604227 3.454695 2.148427 2.783507 4.230209 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442407 2.492139 0.000000 9 H 2.130849 4.305078 5.012143 0.000000 10 H 1.088278 2.458102 4.305942 2.494710 0.000000 11 O 4.796969 5.932488 4.929938 4.282423 5.678546 12 S 5.179391 5.802445 4.339940 5.191347 6.133718 13 O 6.412252 6.819101 4.971860 6.473955 7.410156 14 C 3.673192 5.301371 4.657122 2.632644 4.570551 15 H 4.603623 6.005987 4.931437 3.713537 5.562082 16 H 4.038749 5.930253 5.611117 2.428093 4.758220 17 C 4.222451 4.574802 2.639979 4.659208 5.308549 18 H 4.882068 4.767055 2.440420 5.614774 5.940405 19 H 4.928584 5.562755 3.717651 4.934513 6.011552 11 12 13 14 15 11 O 0.000000 12 S 1.415322 0.000000 13 O 2.598015 1.413720 0.000000 14 C 2.663349 3.521147 4.499495 0.000000 15 H 2.549628 3.233545 3.922252 1.080896 0.000000 16 H 3.152407 4.273603 5.295979 1.081373 1.799274 17 C 3.273087 2.785477 3.203992 2.942651 2.707506 18 H 4.032124 3.203423 3.283850 4.023092 3.731146 19 H 3.110408 2.787309 2.984982 2.715717 2.104820 16 17 18 19 16 H 0.000000 17 C 4.023610 0.000000 18 H 5.103822 1.080675 0.000000 19 H 3.740999 1.080784 1.795385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927432 0.6344056 0.5613833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7648755350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104576101761E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-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 -0.000107603 -0.000097838 -0.000288133 2 6 0.000009568 0.000045832 0.000009150 3 6 0.000363010 0.000141813 0.000380409 4 6 0.000573300 0.000104387 0.000436225 5 6 0.000549187 -0.000068790 0.000290131 6 6 0.000172050 -0.000140648 -0.000092027 7 1 -0.000040773 -0.000007373 -0.000050015 8 1 -0.000015390 0.000009479 -0.000005495 9 1 0.000067241 -0.000014101 0.000040617 10 1 0.000007267 -0.000021697 -0.000020530 11 8 -0.001375666 0.000195588 -0.000884901 12 16 -0.001799900 0.000146345 -0.001346836 13 8 -0.000032159 -0.000860132 -0.000222931 14 6 0.000855261 0.000200224 0.000721954 15 1 0.000069836 0.000025296 0.000062160 16 1 0.000094231 0.000006499 0.000086041 17 6 0.000521519 0.000273745 0.000747325 18 1 0.000037713 0.000026850 0.000076629 19 1 0.000051308 0.000034520 0.000060228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799900 RMS 0.000462864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632664 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.57753 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752738 -1.160290 -0.485607 2 6 0 1.624202 -1.554131 0.136528 3 6 0 0.690407 -0.591724 0.744771 4 6 0 1.028896 0.849364 0.621691 5 6 0 2.273388 1.193555 -0.084329 6 6 0 3.086330 0.253309 -0.603809 7 1 0 3.449946 -1.875812 -0.920253 8 1 0 1.363970 -2.608226 0.230094 9 1 0 2.503864 2.256322 -0.169079 10 1 0 4.007001 0.509556 -1.124468 11 8 0 -1.633255 1.196738 -0.737999 12 16 0 -2.088392 -0.142467 -0.714349 13 8 0 -3.233193 -0.773981 -0.177728 14 6 0 0.236456 1.826264 1.098078 15 1 0 -0.695113 1.651877 1.617752 16 1 0 0.456289 2.878312 0.979327 17 6 0 -0.422386 -1.029365 1.363651 18 1 0 -0.683880 -2.074645 1.445913 19 1 0 -1.106544 -0.390872 1.904182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435443 2.831960 2.525957 1.471629 0.000000 6 C 1.457229 2.439827 2.876317 2.467826 1.347143 7 H 1.089489 2.133918 3.469329 3.957986 3.391764 8 H 2.130123 1.089766 2.187432 3.495790 3.921662 9 H 3.440257 3.922596 3.497873 2.186407 1.090769 10 H 2.183965 3.395092 3.963164 3.468955 2.134281 11 O 4.985601 4.352367 3.285818 3.009398 3.960954 12 S 4.952255 4.062037 3.170581 3.533584 4.605107 13 O 6.006280 4.929673 4.034707 4.630305 5.848278 14 C 4.214171 3.778556 2.485470 1.345080 2.438749 15 H 4.921390 4.225131 2.777679 2.146712 3.452411 16 H 4.871346 4.660567 3.485825 2.138320 2.696594 17 C 3.676725 2.443303 1.346420 2.487236 3.782223 18 H 4.046869 2.704193 2.139934 3.487516 4.665640 19 H 4.604036 3.454670 2.147931 2.782638 4.229483 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492193 0.000000 9 H 2.130803 4.305097 5.012237 0.000000 10 H 1.088294 2.458047 4.305928 2.494671 0.000000 11 O 4.814826 5.942449 4.939464 4.308380 5.695091 12 S 5.191012 5.806898 4.346348 5.209637 6.143871 13 O 6.416638 6.813936 4.966355 6.488192 7.413785 14 C 3.673198 5.301465 4.657185 2.632826 4.570606 15 H 4.603329 6.005628 4.930911 3.713700 5.561883 16 H 4.039068 5.930605 5.611357 2.428635 4.758625 17 C 4.222231 4.574673 2.639852 4.659177 5.308341 18 H 4.882131 4.767262 2.440617 5.614907 5.940481 19 H 4.927999 5.562740 3.717884 4.933669 6.010976 11 12 13 14 15 11 O 0.000000 12 S 1.414630 0.000000 13 O 2.599508 1.413274 0.000000 14 C 2.695051 3.544815 4.519670 0.000000 15 H 2.576203 3.255701 3.943397 1.080876 0.000000 16 H 3.184822 4.297563 5.318863 1.081311 1.799294 17 C 3.292213 2.807178 3.215853 2.942654 2.707028 18 H 4.046322 3.220667 3.290431 4.023070 3.730498 19 H 3.127147 2.807568 3.000626 2.714617 2.103364 16 17 18 19 16 H 0.000000 17 C 4.023644 0.000000 18 H 5.103868 1.080628 0.000000 19 H 3.739702 1.080703 1.795479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822712 0.6309450 0.5593156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3989024431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106785145600E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-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 -0.000099591 -0.000091641 -0.000257992 2 6 0.000001653 0.000045557 0.000004967 3 6 0.000334007 0.000135863 0.000344738 4 6 0.000536349 0.000098709 0.000401259 5 6 0.000516176 -0.000067825 0.000266896 6 6 0.000166427 -0.000134657 -0.000074751 7 1 -0.000038179 -0.000006573 -0.000044607 8 1 -0.000015484 0.000009590 -0.000005691 9 1 0.000063123 -0.000014083 0.000037239 10 1 0.000007720 -0.000020779 -0.000017396 11 8 -0.001305500 0.000188124 -0.000795838 12 16 -0.001659294 0.000120785 -0.001232527 13 8 -0.000010549 -0.000802241 -0.000209930 14 6 0.000798865 0.000187868 0.000658113 15 1 0.000066484 0.000024154 0.000059127 16 1 0.000087297 0.000006340 0.000076636 17 6 0.000469965 0.000262688 0.000666532 18 1 0.000032619 0.000025731 0.000067014 19 1 0.000047912 0.000032390 0.000056209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659294 RMS 0.000427590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848575 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.84682 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751261 -1.161754 -0.489440 2 6 0 1.624205 -1.553541 0.136530 3 6 0 0.695212 -0.589647 0.749997 4 6 0 1.036898 0.850987 0.627750 5 6 0 2.281099 1.192712 -0.080269 6 6 0 3.089075 0.251154 -0.604976 7 1 0 3.444354 -1.878297 -0.928898 8 1 0 1.361166 -2.607053 0.228915 9 1 0 2.515193 2.254882 -0.162402 10 1 0 4.009025 0.505681 -1.127781 11 8 0 -1.648180 1.198843 -0.746884 12 16 0 -2.097493 -0.141623 -0.721388 13 8 0 -3.233732 -0.783414 -0.179875 14 6 0 0.248611 1.829069 1.108051 15 1 0 -0.683367 1.655955 1.627386 16 1 0 0.472009 2.880701 0.992838 17 6 0 -0.415332 -1.025357 1.373687 18 1 0 -0.678445 -2.070073 1.457393 19 1 0 -1.098425 -0.384801 1.912981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523486 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471768 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 1.089465 2.133904 3.469451 3.958281 3.391818 8 H 2.130091 1.089775 2.187452 3.496035 3.921745 9 H 3.440361 3.922666 3.498020 2.186462 1.090757 10 H 2.183984 3.395032 3.963225 3.469101 2.134250 11 O 4.999378 4.366296 3.306181 3.036490 3.985430 12 S 4.960331 4.071925 3.188243 3.553851 4.622072 13 O 6.004924 4.928769 4.042129 4.643470 5.859041 14 C 4.214292 3.778646 2.485526 1.344890 2.438865 15 H 4.921088 4.224738 2.777232 2.146290 3.452353 16 H 4.871713 4.660829 3.485988 2.138254 2.696975 17 C 3.676569 2.443204 1.346157 2.487180 3.782137 18 H 4.046985 2.704382 2.139860 3.487593 4.665734 19 H 4.603843 3.454627 2.147470 2.781834 4.228804 6 7 8 9 10 6 C 0.000000 7 H 2.183051 0.000000 8 H 3.442439 2.492246 0.000000 9 H 2.130760 4.305116 5.012316 0.000000 10 H 1.088310 2.457999 4.305913 2.494633 0.000000 11 O 4.833202 5.952799 4.949059 4.334803 5.712226 12 S 5.202722 5.811296 4.352441 5.228056 6.154163 13 O 6.420976 6.808571 4.960429 6.502437 7.417400 14 C 3.673215 5.301556 4.657234 2.633014 4.570669 15 H 4.603067 6.005298 4.930423 3.713871 5.561710 16 H 4.039377 5.930934 5.611562 2.429163 4.759016 17 C 4.222020 4.574557 2.639736 4.659132 5.308140 18 H 4.882178 4.767456 2.440803 5.615006 5.940539 19 H 4.927444 5.562702 3.718074 4.932887 6.010428 11 12 13 14 15 11 O 0.000000 12 S 1.413994 0.000000 13 O 2.600926 1.412859 0.000000 14 C 2.726864 3.568568 4.539882 0.000000 15 H 2.603262 3.278380 3.964981 1.080861 0.000000 16 H 3.217217 4.321499 5.341677 1.081255 1.799319 17 C 3.311163 2.828425 3.227301 2.942640 2.706592 18 H 4.060176 3.237237 3.296305 4.023031 3.729907 19 H 3.144049 2.827927 3.016368 2.713602 2.102028 16 17 18 19 16 H 0.000000 17 C 4.023644 0.000000 18 H 5.103873 1.080586 0.000000 19 H 3.738506 1.080633 1.795574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720458 0.6275090 0.5572305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0364887706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108828624855E-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-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 -0.000091421 -0.000085818 -0.000229981 2 6 -0.000005071 0.000044903 0.000001484 3 6 0.000307007 0.000129644 0.000312310 4 6 0.000501105 0.000093324 0.000368965 5 6 0.000483684 -0.000066429 0.000244150 6 6 0.000160500 -0.000128847 -0.000059988 7 1 -0.000035550 -0.000005891 -0.000039620 8 1 -0.000015451 0.000009665 -0.000005839 9 1 0.000059033 -0.000013909 0.000033868 10 1 0.000008026 -0.000019879 -0.000014695 11 8 -0.001238877 0.000180205 -0.000717728 12 16 -0.001532545 0.000100318 -0.001131177 13 8 0.000009324 -0.000747913 -0.000197555 14 6 0.000747648 0.000175733 0.000602860 15 1 0.000063373 0.000022953 0.000056196 16 1 0.000081143 0.000006021 0.000068753 17 6 0.000424898 0.000250996 0.000596690 18 1 0.000028330 0.000024616 0.000058875 19 1 0.000044844 0.000030305 0.000052432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532545 RMS 0.000395802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096202 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11612 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749804 -1.163239 -0.493123 2 6 0 1.624107 -1.552915 0.136483 3 6 0 0.699981 -0.587504 0.755110 4 6 0 1.044977 0.852618 0.633753 5 6 0 2.288880 1.191824 -0.076262 6 6 0 3.091928 0.248928 -0.606006 7 1 0 3.438788 -1.880829 -0.937251 8 1 0 1.358159 -2.605814 0.227620 9 1 0 2.526617 2.253364 -0.155862 10 1 0 4.011225 0.501689 -1.130844 11 8 0 -1.663447 1.201047 -0.755546 12 16 0 -2.106550 -0.140836 -0.728384 13 8 0 -3.234086 -0.792943 -0.182029 14 6 0 0.260875 1.831920 1.117937 15 1 0 -0.671298 1.660166 1.637348 16 1 0 0.487780 2.883100 1.005985 17 6 0 -0.408449 -1.021236 1.383411 18 1 0 -0.673339 -2.065368 1.468308 19 1 0 -1.090233 -0.378681 1.921867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870533 2.523739 1.485833 0.000000 5 C 2.435681 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 1.089442 2.133893 3.469559 3.958549 3.391870 8 H 2.130063 1.089785 2.187469 3.496252 3.921816 9 H 3.440455 3.922722 3.498142 2.186513 1.090744 10 H 2.184000 3.394974 3.963269 3.469234 2.134221 11 O 5.013531 4.380415 3.326678 3.063840 4.010287 12 S 4.968383 4.081638 3.205758 3.574142 4.639079 13 O 6.003402 4.927580 4.049360 4.656581 5.869722 14 C 4.214411 3.778726 2.485572 1.344724 2.438983 15 H 4.920819 4.224379 2.776827 2.145912 3.452312 16 H 4.872057 4.661063 3.486124 2.138196 2.697339 17 C 3.676426 2.443112 1.345921 2.487119 3.782045 18 H 4.047092 2.704556 2.139799 3.487654 4.665805 19 H 4.603649 3.454572 2.147043 2.781089 4.228168 6 7 8 9 10 6 C 0.000000 7 H 2.183094 0.000000 8 H 3.442447 2.492298 0.000000 9 H 2.130720 4.305133 5.012381 0.000000 10 H 1.088324 2.457957 4.305899 2.494597 0.000000 11 O 4.852060 5.963537 4.958720 4.361609 5.729908 12 S 5.214506 5.815667 4.358242 5.246543 6.164575 13 O 6.425239 6.803021 4.954092 6.516622 7.420973 14 C 3.673242 5.301644 4.657272 2.633205 4.570739 15 H 4.602837 6.004999 4.929971 3.714048 5.561563 16 H 4.039674 5.931242 5.611737 2.429674 4.759393 17 C 4.221817 4.574451 2.639629 4.659075 5.307947 18 H 4.882211 4.767636 2.440977 5.615077 5.940582 19 H 4.926916 5.562646 3.718227 4.932162 6.009906 11 12 13 14 15 11 O 0.000000 12 S 1.413410 0.000000 13 O 2.602273 1.412474 0.000000 14 C 2.758796 3.592405 4.560106 0.000000 15 H 2.630797 3.301552 3.986948 1.080849 0.000000 16 H 3.249626 4.345432 5.364415 1.081202 1.799347 17 C 3.329970 2.849269 3.238355 2.942613 2.706195 18 H 4.073734 3.253210 3.301531 4.022980 3.729367 19 H 3.161116 2.848386 3.032177 2.712665 2.100798 16 17 18 19 16 H 0.000000 17 C 4.023620 0.000000 18 H 5.103849 1.080549 0.000000 19 H 3.737403 1.080574 1.795670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620530 0.6241000 0.5551317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6777441285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110722559447E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-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 -0.000083521 -0.000080360 -0.000204463 2 6 -0.000010465 0.000043917 -0.000000969 3 6 0.000282257 0.000123202 0.000283378 4 6 0.000467756 0.000088106 0.000339490 5 6 0.000452086 -0.000064735 0.000222412 6 6 0.000154068 -0.000123165 -0.000047801 7 1 -0.000032987 -0.000005299 -0.000035109 8 1 -0.000015264 0.000009698 -0.000005871 9 1 0.000055044 -0.000013611 0.000030620 10 1 0.000008158 -0.000018991 -0.000012427 11 8 -0.001175347 0.000172036 -0.000648813 12 16 -0.001418352 0.000084349 -0.001041550 13 8 0.000027662 -0.000696868 -0.000185980 14 6 0.000700557 0.000163767 0.000554414 15 1 0.000060435 0.000021698 0.000053319 16 1 0.000075584 0.000005594 0.000062044 17 6 0.000385533 0.000238884 0.000536410 18 1 0.000024729 0.000023508 0.000051989 19 1 0.000042068 0.000028273 0.000048905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418352 RMS 0.000367097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377517 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38541 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748371 -1.164742 -0.496649 2 6 0 1.623918 -1.552258 0.136397 3 6 0 0.704711 -0.585306 0.760115 4 6 0 1.053113 0.854250 0.639694 5 6 0 2.296702 1.190892 -0.072329 6 6 0 3.094873 0.246638 -0.606914 7 1 0 3.433268 -1.883400 -0.945295 8 1 0 1.354972 -2.604516 0.226234 9 1 0 2.538087 2.251775 -0.149500 10 1 0 4.013575 0.497594 -1.133686 11 8 0 -1.679029 1.203345 -0.763994 12 16 0 -2.115566 -0.140092 -0.735352 13 8 0 -3.234241 -0.802550 -0.184185 14 6 0 0.273238 1.834803 1.127753 15 1 0 -0.658933 1.664481 1.647619 16 1 0 0.503602 2.885497 1.018820 17 6 0 -0.401719 -1.017021 1.392860 18 1 0 -0.668524 -2.060552 1.478725 19 1 0 -1.081973 -0.372528 1.930834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870802 2.523966 1.486004 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347024 7 H 1.089420 2.133884 3.469654 3.958795 3.391920 8 H 2.130040 1.089794 2.187482 3.496445 3.921876 9 H 3.440541 3.922768 3.498242 2.186562 1.090732 10 H 2.184014 3.394917 3.963299 3.469354 2.134197 11 O 5.028040 4.394714 3.347297 3.091409 4.035467 12 S 4.976421 4.091198 3.223134 3.594439 4.656095 13 O 6.001705 4.926109 4.056382 4.669600 5.880277 14 C 4.214527 3.778797 2.485610 1.344578 2.439103 15 H 4.920581 4.224051 2.776460 2.145574 3.452287 16 H 4.872379 4.661271 3.486237 2.138145 2.697684 17 C 3.676294 2.443028 1.345708 2.487056 3.781948 18 H 4.047191 2.704718 2.139748 3.487703 4.665857 19 H 4.603457 3.454507 2.146648 2.780398 4.227575 6 7 8 9 10 6 C 0.000000 7 H 2.183134 0.000000 8 H 3.442451 2.492349 0.000000 9 H 2.130684 4.305150 5.012435 0.000000 10 H 1.088339 2.457921 4.305884 2.494562 0.000000 11 O 4.871356 5.974651 4.968453 4.388721 5.748087 12 S 5.226349 5.820031 4.363790 5.265048 6.175086 13 O 6.429400 6.797294 4.947363 6.530687 7.424471 14 C 3.673277 5.301731 4.657299 2.633397 4.570816 15 H 4.602636 6.004729 4.929552 3.714228 5.561440 16 H 4.039960 5.931532 5.611886 2.430165 4.759756 17 C 4.221621 4.574353 2.639530 4.659009 5.307760 18 H 4.882230 4.767804 2.441141 5.615126 5.940610 19 H 4.926416 5.562576 3.718351 4.931490 6.009410 11 12 13 14 15 11 O 0.000000 12 S 1.412873 0.000000 13 O 2.603551 1.412115 0.000000 14 C 2.790841 3.616318 4.580308 0.000000 15 H 2.658782 3.325179 4.009234 1.080839 0.000000 16 H 3.282063 4.369365 5.387057 1.081153 1.799377 17 C 3.348667 2.869767 3.249039 2.942575 2.705829 18 H 4.087045 3.268675 3.306168 4.022920 3.728872 19 H 3.178356 2.868952 3.048029 2.711797 2.099661 16 17 18 19 16 H 0.000000 17 C 4.023576 0.000000 18 H 5.103802 1.080516 0.000000 19 H 3.736381 1.080524 1.795764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522762 0.6207200 0.5530227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3227579010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112480897030E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-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 -0.000076186 -0.000075265 -0.000181567 2 6 -0.000014463 0.000042633 -0.000002268 3 6 0.000259815 0.000116557 0.000257964 4 6 0.000436348 0.000082984 0.000312767 5 6 0.000421663 -0.000062868 0.000202007 6 6 0.000147010 -0.000117543 -0.000038083 7 1 -0.000030559 -0.000004773 -0.000031082 8 1 -0.000014917 0.000009677 -0.000005754 9 1 0.000051200 -0.000013227 0.000027563 10 1 0.000008104 -0.000018105 -0.000010574 11 8 -0.001114533 0.000163780 -0.000587483 12 16 -0.001315388 0.000072287 -0.000962420 13 8 0.000044618 -0.000648795 -0.000175327 14 6 0.000656732 0.000151976 0.000511287 15 1 0.000057609 0.000020401 0.000050448 16 1 0.000070478 0.000005102 0.000056227 17 6 0.000351190 0.000226481 0.000484483 18 1 0.000021722 0.000022407 0.000046178 19 1 0.000039557 0.000026290 0.000045635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315388 RMS 0.000341091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703244 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.65471 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746966 -1.166262 -0.500020 2 6 0 1.623652 -1.551574 0.136290 3 6 0 0.709402 -0.583067 0.765027 4 6 0 1.061290 0.855875 0.645575 5 6 0 2.304540 1.189919 -0.068483 6 6 0 3.097888 0.244290 -0.607721 7 1 0 3.427803 -1.886004 -0.953033 8 1 0 1.351636 -2.603166 0.224788 9 1 0 2.549560 2.250121 -0.143340 10 1 0 4.016044 0.493407 -1.136343 11 8 0 -1.694901 1.205734 -0.772231 12 16 0 -2.124543 -0.139376 -0.742307 13 8 0 -3.234186 -0.812221 -0.186341 14 6 0 0.285683 1.837701 1.137507 15 1 0 -0.646306 1.668870 1.658168 16 1 0 0.519460 2.887881 1.031375 17 6 0 -0.395121 -1.012734 1.402074 18 1 0 -0.663961 -2.055648 1.488713 19 1 0 -1.073649 -0.366359 1.939883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 1.089399 2.133876 3.469738 3.959019 3.391969 8 H 2.130020 1.089802 2.187492 3.496617 3.921929 9 H 3.440620 3.922804 3.498324 2.186608 1.090719 10 H 2.184025 3.394861 3.963318 3.469465 2.134175 11 O 5.042881 4.409190 3.368033 3.119161 4.060916 12 S 4.984456 4.100635 3.240396 3.614730 4.673097 13 O 5.999827 4.924361 4.063189 4.682494 5.890665 14 C 4.214641 3.778860 2.485639 1.344450 2.439224 15 H 4.920371 4.223753 2.776125 2.145272 3.452276 16 H 4.872682 4.661457 3.486331 2.138099 2.698013 17 C 3.676172 2.442950 1.345516 2.486991 3.781849 18 H 4.047282 2.704868 2.139706 3.487742 4.665893 19 H 4.603268 3.454435 2.146281 2.779758 4.227020 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 H 2.130651 4.305165 5.012478 0.000000 10 H 1.088352 2.457891 4.305869 2.494529 0.000000 11 O 4.891040 5.986120 4.978268 4.416073 5.766705 12 S 5.238235 5.824403 4.369137 5.283531 6.185668 13 O 6.433424 6.791387 4.940271 6.544579 7.427854 14 C 3.673320 5.301816 4.657318 2.633590 4.570899 15 H 4.602464 6.004488 4.929163 3.714411 5.561342 16 H 4.040235 5.931805 5.612014 2.430637 4.760106 17 C 4.221433 4.574263 2.639439 4.658935 5.307579 18 H 4.882239 4.767959 2.441293 5.615155 5.940627 19 H 4.925942 5.562496 3.718450 4.930865 6.008939 11 12 13 14 15 11 O 0.000000 12 S 1.412377 0.000000 13 O 2.604766 1.411781 0.000000 14 C 2.822976 3.640292 4.600450 0.000000 15 H 2.687171 3.349212 4.031768 1.080831 0.000000 16 H 3.314515 4.393289 5.409570 1.081108 1.799408 17 C 3.367288 2.889987 3.259380 2.942528 2.705491 18 H 4.100161 3.283726 3.310284 4.022852 3.728413 19 H 3.195777 2.889644 3.063910 2.710991 2.098605 16 17 18 19 16 H 0.000000 17 C 4.023515 0.000000 18 H 5.103737 1.080487 0.000000 19 H 3.735433 1.080482 1.795856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426967 0.6173706 0.5509072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9715905557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114115693470E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-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 -0.000069559 -0.000070519 -0.000161242 2 6 -0.000017122 0.000041081 -0.000002431 3 6 0.000239647 0.000109740 0.000235910 4 6 0.000406837 0.000077876 0.000288598 5 6 0.000392564 -0.000060924 0.000183077 6 6 0.000139331 -0.000111932 -0.000030621 7 1 -0.000028310 -0.000004293 -0.000027520 8 1 -0.000014420 0.000009594 -0.000005483 9 1 0.000047529 -0.000012789 0.000024736 10 1 0.000007875 -0.000017218 -0.000009092 11 8 -0.001056123 0.000155623 -0.000532330 12 16 -0.001222439 0.000063514 -0.000892577 13 8 0.000060341 -0.000603379 -0.000165703 14 6 0.000615484 0.000140424 0.000472267 15 1 0.000054844 0.000019082 0.000047546 16 1 0.000065725 0.000004580 0.000051097 17 6 0.000321287 0.000213873 0.000439857 18 1 0.000019228 0.000021302 0.000041285 19 1 0.000037280 0.000024364 0.000042626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222439 RMS 0.000317434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083605 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.92401 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745587 -1.167797 -0.503239 2 6 0 1.623325 -1.550872 0.136183 3 6 0 0.714062 -0.580801 0.769866 4 6 0 1.069496 0.857487 0.651397 5 6 0 2.312372 1.188905 -0.064734 6 6 0 3.100953 0.241890 -0.608447 7 1 0 3.422397 -1.888635 -0.960476 8 1 0 1.348184 -2.601773 0.223320 9 1 0 2.561003 2.248407 -0.137398 10 1 0 4.018597 0.489141 -1.138858 11 8 0 -1.711036 1.208211 -0.780255 12 16 0 -2.133489 -0.138669 -0.749269 13 8 0 -3.233908 -0.821939 -0.188498 14 6 0 0.298190 1.840600 1.147195 15 1 0 -0.633457 1.673307 1.668952 16 1 0 0.535334 2.890240 1.043666 17 6 0 -0.388630 -1.008396 1.411096 18 1 0 -0.659606 -2.050680 1.498345 19 1 0 -1.065258 -0.360190 1.949024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871279 2.524355 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 1.089378 2.133871 3.469812 3.959225 3.392015 8 H 2.130003 1.089811 2.187499 3.496770 3.921973 9 H 3.440692 3.922832 3.498391 2.186652 1.090707 10 H 2.184035 3.394807 3.963327 3.469566 2.134155 11 O 5.058027 4.423840 3.388884 3.147061 4.086581 12 S 4.992497 4.109987 3.257575 3.635011 4.690066 13 O 5.997753 4.922344 4.069776 4.695230 5.900850 14 C 4.214752 3.778916 2.485660 1.344336 2.439345 15 H 4.920186 4.223479 2.775818 2.145001 3.452277 16 H 4.872967 4.661623 3.486407 2.138058 2.698325 17 C 3.676059 2.442877 1.345341 2.486925 3.781748 18 H 4.047365 2.705007 2.139671 3.487772 4.665917 19 H 4.603083 3.454359 2.145941 2.779164 4.226500 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492448 0.000000 9 H 2.130621 4.305180 5.012514 0.000000 10 H 1.088366 2.457864 4.305855 2.494498 0.000000 11 O 4.911062 5.997922 4.988183 4.443601 5.785702 12 S 5.250147 5.828796 4.374341 5.301960 6.196296 13 O 6.437278 6.785292 4.932846 6.558250 7.431080 14 C 3.673368 5.301900 4.657328 2.633783 4.570986 15 H 4.602317 6.004272 4.928799 3.714595 5.561264 16 H 4.040500 5.932063 5.612121 2.431090 4.760443 17 C 4.221251 4.574178 2.639353 4.658856 5.307404 18 H 4.882238 4.768103 2.441436 5.615170 5.940632 19 H 4.925493 5.562408 3.718528 4.930285 6.008491 11 12 13 14 15 11 O 0.000000 12 S 1.411919 0.000000 13 O 2.605922 1.411469 0.000000 14 C 2.855165 3.664307 4.620488 0.000000 15 H 2.715899 3.373596 4.054470 1.080825 0.000000 16 H 3.346952 4.417185 5.431914 1.081065 1.799439 17 C 3.385872 2.910006 3.269415 2.942472 2.705173 18 H 4.113137 3.298467 3.313952 4.022778 3.727985 19 H 3.213390 2.910494 3.079814 2.710240 2.097619 16 17 18 19 16 H 0.000000 17 C 4.023441 0.000000 18 H 5.103657 1.080461 0.000000 19 H 3.734551 1.080446 1.795946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332943 0.6140526 0.5487884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6242698177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115637349513E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-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 -0.000063683 -0.000066089 -0.000143343 2 6 -0.000018561 0.000039282 -0.000001569 3 6 0.000221608 0.000102768 0.000216926 4 6 0.000379131 0.000072751 0.000266707 5 6 0.000364863 -0.000058968 0.000165639 6 6 0.000131113 -0.000106335 -0.000025090 7 1 -0.000026254 -0.000003842 -0.000024388 8 1 -0.000013794 0.000009442 -0.000005070 9 1 0.000044043 -0.000012322 0.000022150 10 1 0.000007491 -0.000016329 -0.000007932 11 8 -0.000999902 0.000147668 -0.000482168 12 16 -0.001138371 0.000057552 -0.000830896 13 8 0.000074926 -0.000560378 -0.000157164 14 6 0.000576284 0.000129177 0.000436388 15 1 0.000052107 0.000017761 0.000044606 16 1 0.000061243 0.000004053 0.000046486 17 6 0.000295353 0.000201125 0.000401644 18 1 0.000017181 0.000020189 0.000037186 19 1 0.000035222 0.000022494 0.000039889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138371 RMS 0.000295822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537593 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.19331 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.744233 -1.169346 -0.506318 2 6 0 1.622954 -1.550158 0.136098 3 6 0 0.718699 -0.578520 0.774656 4 6 0 1.077718 0.859077 0.657163 5 6 0 2.320179 1.187853 -0.061087 6 6 0 3.104045 0.239445 -0.609116 7 1 0 3.417047 -1.891287 -0.967646 8 1 0 1.344653 -2.600348 0.221873 9 1 0 2.572388 2.246636 -0.131678 10 1 0 4.021198 0.484809 -1.141276 11 8 0 -1.727408 1.210777 -0.788059 12 16 0 -2.142410 -0.137955 -0.756261 13 8 0 -3.233393 -0.831692 -0.190661 14 6 0 0.310733 1.843484 1.156808 15 1 0 -0.620430 1.677766 1.679918 16 1 0 0.551191 2.892564 1.055693 17 6 0 -0.382216 -1.004030 1.419978 18 1 0 -0.655410 -2.045672 1.507698 19 1 0 -1.056792 -0.354044 1.958274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 1.089358 2.133867 3.469878 3.959415 3.392060 8 H 2.129989 1.089820 2.187504 3.496906 3.922012 9 H 3.440759 3.922853 3.498444 2.186694 1.090695 10 H 2.184042 3.394753 3.963327 3.469659 2.134138 11 O 5.073453 4.438665 3.409853 3.175073 4.112416 12 S 5.000552 4.119295 3.274714 3.655279 4.706988 13 O 5.995470 4.920069 4.076146 4.707780 5.910796 14 C 4.214861 3.778965 2.485674 1.344235 2.439466 15 H 4.920023 4.223227 2.775534 2.144758 3.452288 16 H 4.873235 4.661771 3.486468 2.138019 2.698621 17 C 3.675953 2.442808 1.345182 2.486858 3.781646 18 H 4.047441 2.705137 2.139641 3.487794 4.665930 19 H 4.602903 3.454281 2.145626 2.778612 4.226014 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442445 2.492497 0.000000 9 H 2.130592 4.305194 5.012543 0.000000 10 H 1.088379 2.457840 4.305841 2.494469 0.000000 11 O 4.931373 6.010030 4.998218 4.471251 5.805021 12 S 5.262069 5.833217 4.379467 5.320311 6.206943 13 O 6.440929 6.778997 4.925123 6.571658 7.434107 14 C 3.673421 5.301981 4.657331 2.633973 4.571077 15 H 4.602191 6.004078 4.928458 3.714779 5.561205 16 H 4.040754 5.932306 5.612211 2.431525 4.760768 17 C 4.221075 4.574098 2.639273 4.658772 5.307233 18 H 4.882229 4.768235 2.441570 5.615171 5.940628 19 H 4.925067 5.562316 3.718590 4.929745 6.008067 11 12 13 14 15 11 O 0.000000 12 S 1.411494 0.000000 13 O 2.607021 1.411176 0.000000 14 C 2.887359 3.688339 4.640374 0.000000 15 H 2.744884 3.398269 4.077257 1.080819 0.000000 16 H 3.379325 4.441026 5.454041 1.081024 1.799468 17 C 3.404458 2.929912 3.279187 2.942409 2.704874 18 H 4.126031 3.313014 3.317253 4.022696 3.727583 19 H 3.231212 2.931546 3.095749 2.709538 2.096698 16 17 18 19 16 H 0.000000 17 C 4.023356 0.000000 18 H 5.103564 1.080439 0.000000 19 H 3.733727 1.080416 1.796033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240480 0.6107668 0.5466693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2807892665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117054878300E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-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 -0.000058523 -0.000061970 -0.000127630 2 6 -0.000018953 0.000037268 0.000000130 3 6 0.000205534 0.000095653 0.000200707 4 6 0.000353109 0.000067580 0.000246748 5 6 0.000338594 -0.000057057 0.000149664 6 6 0.000122493 -0.000100746 -0.000021165 7 1 -0.000024397 -0.000003409 -0.000021644 8 1 -0.000013063 0.000009222 -0.000004545 9 1 0.000040747 -0.000011841 0.000019802 10 1 0.000006983 -0.000015441 -0.000007036 11 8 -0.000945710 0.000140058 -0.000436043 12 16 -0.001062276 0.000053897 -0.000776307 13 8 0.000088504 -0.000519575 -0.000149766 14 6 0.000538739 0.000118318 0.000402917 15 1 0.000049365 0.000016452 0.000041625 16 1 0.000056978 0.000003549 0.000042276 17 6 0.000272977 0.000188299 0.000369073 18 1 0.000015531 0.000019065 0.000033778 19 1 0.000033368 0.000020679 0.000037416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062276 RMS 0.000276004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008070074 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.46261 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742898 -1.170908 -0.509265 2 6 0 1.622557 -1.549441 0.136056 3 6 0 0.723326 -0.576239 0.779423 4 6 0 1.085945 0.860635 0.662877 5 6 0 2.327944 1.186761 -0.057545 6 6 0 3.107142 0.236960 -0.609752 7 1 0 3.411748 -1.893953 -0.974567 8 1 0 1.341078 -2.598901 0.220486 9 1 0 2.583690 2.244812 -0.126183 10 1 0 4.023814 0.480424 -1.143637 11 8 0 -1.743993 1.213432 -0.795628 12 16 0 -2.151317 -0.137215 -0.763305 13 8 0 -3.232630 -0.841468 -0.192835 14 6 0 0.323282 1.846339 1.166327 15 1 0 -0.607277 1.682222 1.691004 16 1 0 0.566994 2.894840 1.067442 17 6 0 -0.375848 -0.999659 1.428773 18 1 0 -0.651321 -2.040649 1.516855 19 1 0 -1.048234 -0.347939 1.967661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 1.089339 2.133864 3.469937 3.959588 3.392103 8 H 2.129977 1.089828 2.187508 3.497026 3.922046 9 H 3.440820 3.922869 3.498486 2.186733 1.090683 10 H 2.184049 3.394702 3.963321 3.469745 2.134123 11 O 5.089133 4.453668 3.430943 3.203163 4.138375 12 S 5.008633 4.128603 3.291858 3.675536 4.723854 13 O 5.992962 4.917543 4.082305 4.720115 5.920473 14 C 4.214965 3.779007 2.485682 1.344146 2.439585 15 H 4.919879 4.222993 2.775271 2.144540 3.452307 16 H 4.873487 4.661902 3.486515 2.137984 2.698903 17 C 3.675853 2.442744 1.345036 2.486791 3.781543 18 H 4.047510 2.705257 2.139616 3.487810 4.665933 19 H 4.602731 3.454202 2.145333 2.778099 4.225558 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442439 2.492544 0.000000 9 H 2.130566 4.305208 5.012566 0.000000 10 H 1.088391 2.457819 4.305827 2.494441 0.000000 11 O 4.951925 6.022418 5.008396 4.498971 5.824603 12 S 5.273991 5.837676 4.384583 5.338564 6.217586 13 O 6.444341 6.772487 4.917134 6.584766 7.436894 14 C 3.673478 5.302060 4.657326 2.634162 4.571170 15 H 4.602083 6.003903 4.928136 3.714962 5.561161 16 H 4.040998 5.932535 5.612284 2.431941 4.761080 17 C 4.220904 4.574023 2.639198 4.658685 5.307067 18 H 4.882213 4.768357 2.441695 5.615162 5.940615 19 H 4.924664 5.562221 3.718637 4.929241 6.007664 11 12 13 14 15 11 O 0.000000 12 S 1.411100 0.000000 13 O 2.608067 1.410902 0.000000 14 C 2.919497 3.712358 4.660057 0.000000 15 H 2.774027 3.423163 4.100041 1.080814 0.000000 16 H 3.411572 4.464775 5.475897 1.080986 1.799496 17 C 3.423091 2.949799 3.288745 2.942340 2.704591 18 H 4.138907 3.327489 3.320276 4.022610 3.727202 19 H 3.249265 2.952858 3.111735 2.708883 2.095837 16 17 18 19 16 H 0.000000 17 C 4.023262 0.000000 18 H 5.103462 1.080418 0.000000 19 H 3.732958 1.080390 1.796116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149366 0.6075134 0.5445524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9411148076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118376183136E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-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 -0.000054000 -0.000058148 -0.000113848 2 6 -0.000018482 0.000035065 0.000002441 3 6 0.000191223 0.000088411 0.000186902 4 6 0.000328646 0.000062369 0.000228421 5 6 0.000313741 -0.000055218 0.000135048 6 6 0.000113650 -0.000095207 -0.000018482 7 1 -0.000022725 -0.000002990 -0.000019239 8 1 -0.000012255 0.000008937 -0.000003938 9 1 0.000037641 -0.000011360 0.000017680 10 1 0.000006385 -0.000014557 -0.000006348 11 8 -0.000893501 0.000132890 -0.000393223 12 16 -0.000993322 0.000052144 -0.000727857 13 8 0.000101148 -0.000480820 -0.000143526 14 6 0.000502589 0.000107924 0.000371319 15 1 0.000046608 0.000015170 0.000038623 16 1 0.000052890 0.000003083 0.000038377 17 6 0.000253818 0.000175462 0.000341460 18 1 0.000014228 0.000017926 0.000030969 19 1 0.000031718 0.000018920 0.000035220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993322 RMS 0.000257776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693849 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.73191 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741580 -1.172483 -0.512094 2 6 0 1.622151 -1.548730 0.136079 3 6 0 0.727956 -0.573975 0.784197 4 6 0 1.094164 0.862152 0.668541 5 6 0 2.335652 1.185629 -0.054108 6 6 0 3.110226 0.234439 -0.610372 7 1 0 3.406493 -1.896629 -0.981266 8 1 0 1.337494 -2.597446 0.219196 9 1 0 2.594887 2.242936 -0.120909 10 1 0 4.026412 0.475996 -1.145978 11 8 0 -1.760768 1.216181 -0.802941 12 16 0 -2.160221 -0.136428 -0.770426 13 8 0 -3.231603 -0.851255 -0.195032 14 6 0 0.335803 1.849152 1.175725 15 1 0 -0.594051 1.686653 1.702142 16 1 0 0.582701 2.897062 1.078886 17 6 0 -0.369486 -0.995308 1.437542 18 1 0 -0.647280 -2.035638 1.525905 19 1 0 -1.039563 -0.341900 1.977220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 1.089321 2.133862 3.469990 3.959747 3.392144 8 H 2.129967 1.089836 2.187509 3.497132 3.922075 9 H 3.440877 3.922880 3.498519 2.186770 1.090671 10 H 2.184053 3.394651 3.963310 3.469823 2.134110 11 O 5.105042 4.468852 3.452161 3.231290 4.164414 12 S 5.016752 4.137957 3.309058 3.695783 4.740656 13 O 5.990212 4.914777 4.088262 4.732207 5.929848 14 C 4.215065 3.779041 2.485683 1.344067 2.439703 15 H 4.919749 4.222772 2.775025 2.144342 3.452332 16 H 4.873723 4.662017 3.486551 2.137952 2.699170 17 C 3.675759 2.442684 1.344902 2.486724 3.781439 18 H 4.047573 2.705368 2.139595 3.487820 4.665929 19 H 4.602564 3.454123 2.145061 2.777621 4.225130 6 7 8 9 10 6 C 0.000000 7 H 2.183297 0.000000 8 H 3.442431 2.492591 0.000000 9 H 2.130542 4.305220 5.012585 0.000000 10 H 1.088403 2.457801 4.305813 2.494415 0.000000 11 O 4.972674 6.035063 5.018739 4.526713 5.844400 12 S 5.285903 5.842180 4.389757 5.356706 6.228205 13 O 6.447483 6.765744 4.908912 6.597538 7.439401 14 C 3.673536 5.302134 4.657313 2.634348 4.571264 15 H 4.601990 6.003744 4.927828 3.715144 5.561129 16 H 4.041230 5.932748 5.612343 2.432341 4.761379 17 C 4.220738 4.573951 2.639128 4.658595 5.306905 18 H 4.882190 4.768470 2.441811 5.615144 5.940595 19 H 4.924282 5.562125 3.718674 4.928768 6.007281 11 12 13 14 15 11 O 0.000000 12 S 1.410734 0.000000 13 O 2.609062 1.410644 0.000000 14 C 2.951505 3.736330 4.679483 0.000000 15 H 2.803215 3.448203 4.122733 1.080809 0.000000 16 H 3.443614 4.488389 5.497423 1.080949 1.799523 17 C 3.441819 2.969769 3.298146 2.942267 2.704322 18 H 4.151832 3.342024 3.323118 4.022520 3.726841 19 H 3.267576 2.974500 3.127804 2.708272 2.095036 16 17 18 19 16 H 0.000000 17 C 4.023162 0.000000 18 H 5.103352 1.080400 0.000000 19 H 3.732240 1.080369 1.796196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059396 0.6042927 0.5424401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6051894488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119608323656E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-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 -0.000050029 -0.000054618 -0.000101763 2 6 -0.000017328 0.000032698 0.000005186 3 6 0.000178474 0.000081085 0.000175167 4 6 0.000305645 0.000057115 0.000211467 5 6 0.000290296 -0.000053471 0.000121705 6 6 0.000104766 -0.000089755 -0.000016743 7 1 -0.000021223 -0.000002583 -0.000017124 8 1 -0.000011400 0.000008595 -0.000003278 9 1 0.000034717 -0.000010885 0.000015768 10 1 0.000005732 -0.000013685 -0.000005819 11 8 -0.000843285 0.000126224 -0.000353198 12 16 -0.000930853 0.000051960 -0.000684674 13 8 0.000112950 -0.000444014 -0.000138447 14 6 0.000467660 0.000098061 0.000341213 15 1 0.000043828 0.000013936 0.000035616 16 1 0.000048964 0.000002668 0.000034737 17 6 0.000237590 0.000162680 0.000318220 18 1 0.000013236 0.000016770 0.000028684 19 1 0.000030258 0.000017219 0.000033283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930853 RMS 0.000240984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416747 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.00121 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740275 -1.174072 -0.514812 2 6 0 1.621754 -1.548034 0.136184 3 6 0 0.732604 -0.571742 0.789004 4 6 0 1.102364 0.863619 0.674152 5 6 0 2.343289 1.184457 -0.050779 6 6 0 3.113279 0.231887 -0.610996 7 1 0 3.401277 -1.899311 -0.987766 8 1 0 1.333934 -2.595994 0.218036 9 1 0 2.605961 2.241010 -0.115853 10 1 0 4.028967 0.471538 -1.148328 11 8 0 -1.777713 1.219031 -0.809975 12 16 0 -2.169133 -0.135574 -0.777647 13 8 0 -3.230301 -0.861045 -0.197263 14 6 0 0.348260 1.851911 1.184968 15 1 0 -0.580810 1.691039 1.713256 16 1 0 0.598260 2.899219 1.089987 17 6 0 -0.363092 -0.991001 1.446347 18 1 0 -0.643223 -2.030668 1.534939 19 1 0 -1.030750 -0.335952 1.986997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 1.089302 2.133861 3.470038 3.959893 3.392183 8 H 2.129959 1.089845 2.187509 3.497226 3.922100 9 H 3.440930 3.922887 3.498543 2.186805 1.090659 10 H 2.184057 3.394602 3.963294 3.469894 2.134098 11 O 5.121160 4.484221 3.473513 3.259416 4.190493 12 S 5.024923 4.147403 3.326367 3.716019 4.757391 13 O 5.987203 4.911779 4.094024 4.744029 5.938892 14 C 4.215159 3.779068 2.485679 1.343997 2.439817 15 H 4.919630 4.222562 2.774793 2.144163 3.452362 16 H 4.873942 4.662117 3.486576 2.137921 2.699423 17 C 3.675670 2.442627 1.344779 2.486657 3.781336 18 H 4.047629 2.705471 2.139576 3.487825 4.665917 19 H 4.602404 3.454045 2.144808 2.777176 4.224726 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492636 0.000000 9 H 2.130520 4.305231 5.012599 0.000000 10 H 1.088414 2.457784 4.305800 2.494390 0.000000 11 O 4.993580 6.047941 5.029271 4.554431 5.864363 12 S 5.297799 5.846741 4.395057 5.374722 6.238784 13 O 6.450323 6.758750 4.900485 6.609941 7.441590 14 C 3.673594 5.302202 4.657292 2.634530 4.571357 15 H 4.601909 6.003594 4.927532 3.715322 5.561105 16 H 4.041451 5.932946 5.612386 2.432725 4.761664 17 C 4.220577 4.573883 2.639061 4.658502 5.306745 18 H 4.882161 4.768572 2.441920 5.615117 5.940566 19 H 4.923919 5.562029 3.718702 4.928324 6.006916 11 12 13 14 15 11 O 0.000000 12 S 1.410393 0.000000 13 O 2.610008 1.410400 0.000000 14 C 2.983302 3.760215 4.698594 0.000000 15 H 2.832325 3.473310 4.145240 1.080805 0.000000 16 H 3.475361 4.511816 5.518557 1.080914 1.799547 17 C 3.460691 2.989931 3.307451 2.942191 2.704068 18 H 4.164880 3.356759 3.325885 4.022429 3.726499 19 H 3.286180 2.996552 3.144001 2.707704 2.094295 16 17 18 19 16 H 0.000000 17 C 4.023059 0.000000 18 H 5.103239 1.080383 0.000000 19 H 3.731572 1.080352 1.796273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970376 0.6011045 0.5403344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2729459788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120757755018E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-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 -0.000046510 -0.000051373 -0.000091133 2 6 -0.000015660 0.000030208 0.000008173 3 6 0.000167110 0.000073703 0.000165213 4 6 0.000284011 0.000051840 0.000195648 5 6 0.000268236 -0.000051826 0.000109527 6 6 0.000096024 -0.000084449 -0.000015657 7 1 -0.000019874 -0.000002190 -0.000015266 8 1 -0.000010521 0.000008206 -0.000002601 9 1 0.000031976 -0.000010421 0.000014049 10 1 0.000005051 -0.000012831 -0.000005404 11 8 -0.000795154 0.000120106 -0.000315636 12 16 -0.000874311 0.000053029 -0.000645999 13 8 0.000123995 -0.000409073 -0.000134514 14 6 0.000433879 0.000088789 0.000312395 15 1 0.000041037 0.000012757 0.000032638 16 1 0.000045179 0.000002315 0.000031301 17 6 0.000224022 0.000150035 0.000298810 18 1 0.000012517 0.000015600 0.000026857 19 1 0.000028992 0.000015576 0.000031600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874311 RMS 0.000225511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251597 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.27051 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738981 -1.175675 -0.517431 2 6 0 1.621381 -1.547364 0.136390 3 6 0 0.737286 -0.569557 0.793871 4 6 0 1.110529 0.865026 0.679706 5 6 0 2.350840 1.183241 -0.047559 6 6 0 3.116286 0.229307 -0.611635 7 1 0 3.396093 -1.901993 -0.994093 8 1 0 1.330427 -2.594560 0.217035 9 1 0 2.616890 2.239035 -0.111012 10 1 0 4.031456 0.467060 -1.150712 11 8 0 -1.794805 1.221989 -0.816700 12 16 0 -2.178065 -0.134631 -0.784990 13 8 0 -3.228707 -0.870827 -0.199544 14 6 0 0.360610 1.854604 1.194015 15 1 0 -0.567616 1.695362 1.724268 16 1 0 0.613615 2.901305 1.100697 17 6 0 -0.356621 -0.986766 1.455253 18 1 0 -0.639085 -2.025768 1.544051 19 1 0 -1.021758 -0.330121 1.997044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439434 2.876329 2.468756 1.346877 7 H 1.089284 2.133860 3.470081 3.960026 3.392219 8 H 2.129953 1.089852 2.187508 3.497307 3.922121 9 H 3.440978 3.922890 3.498560 2.186838 1.090647 10 H 2.184059 3.394553 3.963273 3.469959 2.134088 11 O 5.137467 4.499779 3.495004 3.287495 4.216569 12 S 5.033160 4.156987 3.343834 3.736242 4.774052 13 O 5.983919 4.908554 4.099602 4.755548 5.947575 14 C 4.215245 3.779087 2.485671 1.343934 2.439928 15 H 4.919518 4.222361 2.774575 2.144000 3.452394 16 H 4.874145 4.662202 3.486592 2.137893 2.699664 17 C 3.675585 2.442573 1.344664 2.486591 3.781233 18 H 4.047678 2.705565 2.139559 3.487826 4.665899 19 H 4.602251 3.453968 2.144573 2.776762 4.224345 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442414 2.492681 0.000000 9 H 2.130499 4.305242 5.012609 0.000000 10 H 1.088424 2.457768 4.305787 2.494367 0.000000 11 O 5.014606 6.061036 5.040012 4.582077 5.884454 12 S 5.309675 5.851370 4.400547 5.392600 6.249314 13 O 6.452833 6.751488 4.891881 6.621940 7.443429 14 C 3.673651 5.302264 4.657263 2.634708 4.571448 15 H 4.601835 6.003452 4.927245 3.715496 5.561087 16 H 4.041659 5.933127 5.612416 2.433095 4.761935 17 C 4.220419 4.573817 2.638999 4.658407 5.306588 18 H 4.882126 4.768664 2.442022 5.615083 5.940529 19 H 4.923573 5.561933 3.718722 4.927904 6.006566 11 12 13 14 15 11 O 0.000000 12 S 1.410075 0.000000 13 O 2.610907 1.410170 0.000000 14 C 3.014795 3.783965 4.717328 0.000000 15 H 2.861222 3.498399 4.167467 1.080800 0.000000 16 H 3.506708 4.534997 5.539228 1.080880 1.799568 17 C 3.479762 3.010395 3.316727 2.942116 2.703830 18 H 4.178128 3.371837 3.328687 4.022338 3.726177 19 H 3.305118 3.019101 3.160377 2.707180 2.093618 16 17 18 19 16 H 0.000000 17 C 4.022955 0.000000 18 H 5.103123 1.080368 0.000000 19 H 3.730952 1.080337 1.796346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882125 0.5979491 0.5382369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9443186335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121830526249E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-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 -0.000043366 -0.000048412 -0.000081765 2 6 -0.000013625 0.000027620 0.000011255 3 6 0.000156946 0.000066304 0.000156787 4 6 0.000263699 0.000046580 0.000180822 5 6 0.000247542 -0.000050279 0.000098436 6 6 0.000087571 -0.000079343 -0.000015019 7 1 -0.000018660 -0.000001813 -0.000013625 8 1 -0.000009639 0.000007778 -0.000001930 9 1 0.000029411 -0.000009966 0.000012502 10 1 0.000004374 -0.000012004 -0.000005066 11 8 -0.000749242 0.000114551 -0.000280362 12 16 -0.000823217 0.000055090 -0.000611154 13 8 0.000134358 -0.000375955 -0.000131696 14 6 0.000401228 0.000080147 0.000284725 15 1 0.000038247 0.000011645 0.000029723 16 1 0.000041539 0.000002030 0.000028053 17 6 0.000212879 0.000137617 0.000282738 18 1 0.000012040 0.000014417 0.000025424 19 1 0.000027915 0.000013994 0.000030152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823217 RMS 0.000211274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011207658 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.53981 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737697 -1.177295 -0.519958 2 6 0 1.621047 -1.546730 0.136709 3 6 0 0.742014 -0.567438 0.798822 4 6 0 1.118645 0.866364 0.685197 5 6 0 2.358292 1.181982 -0.044448 6 6 0 3.119234 0.226703 -0.612299 7 1 0 3.390940 -1.904673 -1.000267 8 1 0 1.327002 -2.593158 0.216214 9 1 0 2.627657 2.237012 -0.106383 10 1 0 4.033861 0.462570 -1.153143 11 8 0 -1.812024 1.225064 -0.823086 12 16 0 -2.187028 -0.133578 -0.792474 13 8 0 -3.226809 -0.880593 -0.201890 14 6 0 0.372809 1.857221 1.202822 15 1 0 -0.554532 1.699605 1.735096 16 1 0 0.628706 2.903313 1.110958 17 6 0 -0.350028 -0.982630 1.464326 18 1 0 -0.634793 -2.020970 1.553337 19 1 0 -1.012550 -0.324438 2.007418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472658 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 1.089267 2.133860 3.470119 3.960146 3.392254 8 H 2.129948 1.089860 2.187506 3.497377 3.922140 9 H 3.441024 3.922890 3.498570 2.186869 1.090635 10 H 2.184060 3.394506 3.963248 3.470018 2.134078 11 O 5.153947 4.515531 3.516640 3.315479 4.242601 12 S 5.041481 4.166752 3.361510 3.756444 4.790634 13 O 5.980346 4.905110 4.105003 4.766734 5.955867 14 C 4.215324 3.779097 2.485659 1.343877 2.440036 15 H 4.919409 4.222164 2.774369 2.143851 3.452427 16 H 4.874330 4.662273 3.486601 2.137868 2.699891 17 C 3.675503 2.442521 1.344558 2.486527 3.781129 18 H 4.047720 2.705652 2.139544 3.487823 4.665874 19 H 4.602103 3.453894 2.144353 2.776377 4.223983 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 H 2.130480 4.305251 5.012616 0.000000 10 H 1.088433 2.457754 4.305775 2.494346 0.000000 11 O 5.035718 6.074329 5.050984 4.609606 5.904634 12 S 5.321530 5.856081 4.406290 5.410325 6.259787 13 O 6.454983 6.743942 4.883122 6.633503 7.444884 14 C 3.673705 5.302317 4.657226 2.634882 4.571534 15 H 4.601767 6.003313 4.926964 3.715667 5.561072 16 H 4.041855 5.933291 5.612431 2.433451 4.762191 17 C 4.220265 4.573753 2.638941 4.658308 5.306432 18 H 4.882083 4.768747 2.442117 5.615040 5.940483 19 H 4.923242 5.561837 3.718737 4.927504 6.006229 11 12 13 14 15 11 O 0.000000 12 S 1.409778 0.000000 13 O 2.611760 1.409953 0.000000 14 C 3.045885 3.807526 4.735619 0.000000 15 H 2.889769 3.523381 4.189319 1.080795 0.000000 16 H 3.537543 4.557864 5.559363 1.080848 1.799587 17 C 3.499085 3.031272 3.326043 2.942045 2.703612 18 H 4.191658 3.387405 3.331640 4.022249 3.725876 19 H 3.324435 3.042241 3.176995 2.706701 2.093010 16 17 18 19 16 H 0.000000 17 C 4.022852 0.000000 18 H 5.103009 1.080354 0.000000 19 H 3.730381 1.080325 1.796416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794486 0.5948269 0.5361496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6192573146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122832429186E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-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 -0.000040532 -0.000045742 -0.000073473 2 6 -0.000011340 0.000024970 0.000014298 3 6 0.000147823 0.000058944 0.000149681 4 6 0.000244646 0.000041366 0.000166865 5 6 0.000228200 -0.000048831 0.000088343 6 6 0.000079534 -0.000074480 -0.000014649 7 1 -0.000017565 -0.000001454 -0.000012174 8 1 -0.000008775 0.000007324 -0.000001285 9 1 0.000027020 -0.000009524 0.000011119 10 1 0.000003724 -0.000011211 -0.000004774 11 8 -0.000705718 0.000109546 -0.000247319 12 16 -0.000777128 0.000057911 -0.000579545 13 8 0.000144101 -0.000344623 -0.000129942 14 6 0.000369759 0.000072161 0.000258195 15 1 0.000035481 0.000010606 0.000026903 16 1 0.000038045 0.000001815 0.000024978 17 6 0.000203934 0.000125515 0.000269540 18 1 0.000011773 0.000013232 0.000024334 19 1 0.000027019 0.000012474 0.000028910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777128 RMS 0.000198213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297548 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.80910 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736423 -1.178931 -0.522398 2 6 0 1.620768 -1.546143 0.137155 3 6 0 0.746804 -0.565401 0.803881 4 6 0 1.126692 0.867622 0.690613 5 6 0 2.365629 1.180676 -0.041448 6 6 0 3.122112 0.224077 -0.612996 7 1 0 3.385814 -1.907346 -1.006306 8 1 0 1.323683 -2.591801 0.215592 9 1 0 2.638241 2.234942 -0.101963 10 1 0 4.036168 0.458078 -1.155630 11 8 0 -1.829349 1.228267 -0.829101 12 16 0 -2.196033 -0.132392 -0.800117 13 8 0 -3.224593 -0.890332 -0.204319 14 6 0 0.384806 1.859751 1.211339 15 1 0 -0.541625 1.703750 1.745657 16 1 0 0.643464 2.905239 1.120709 17 6 0 -0.343266 -0.978622 1.473630 18 1 0 -0.630279 -2.016309 1.562890 19 1 0 -1.003082 -0.318933 2.018179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 1.089249 2.133860 3.470153 3.960254 3.392287 8 H 2.129945 1.089868 2.187503 3.497436 3.922156 9 H 3.441066 3.922886 3.498573 2.186898 1.090622 10 H 2.184060 3.394460 3.963220 3.470071 2.134070 11 O 5.170585 4.531480 3.538424 3.343318 4.268548 12 S 5.049901 4.176738 3.379438 3.776613 4.807128 13 O 5.976469 4.901450 4.110236 4.777550 5.963738 14 C 4.215392 3.779099 2.485644 1.343827 2.440138 15 H 4.919302 4.221970 2.774175 2.143715 3.452460 16 H 4.874497 4.662328 3.486603 2.137844 2.700107 17 C 3.675424 2.442473 1.344458 2.486465 3.781024 18 H 4.047754 2.705732 2.139529 3.487817 4.665841 19 H 4.601959 3.453822 2.144148 2.776019 4.223636 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.442394 2.492769 0.000000 9 H 2.130462 4.305259 5.012620 0.000000 10 H 1.088442 2.457741 4.305762 2.494326 0.000000 11 O 5.056884 6.087807 5.062205 4.636969 5.924872 12 S 5.333363 5.860887 4.412342 5.427881 6.270198 13 O 6.456748 6.736095 4.874232 6.644594 7.445929 14 C 3.673755 5.302359 4.657179 2.635052 4.571616 15 H 4.601701 6.003174 4.926687 3.715833 5.561058 16 H 4.042036 5.933434 5.612431 2.433795 4.762432 17 C 4.220111 4.573691 2.638888 4.658205 5.306276 18 H 4.882033 4.768819 2.442206 5.614988 5.940427 19 H 4.922923 5.561742 3.718748 4.927120 6.005902 11 12 13 14 15 11 O 0.000000 12 S 1.409499 0.000000 13 O 2.612569 1.409746 0.000000 14 C 3.076468 3.830838 4.753400 0.000000 15 H 2.917824 3.548161 4.210699 1.080790 0.000000 16 H 3.567745 4.580340 5.578882 1.080816 1.799603 17 C 3.518717 3.052666 3.335468 2.941979 2.703418 18 H 4.205551 3.403606 3.334864 4.022166 3.725601 19 H 3.344181 3.066059 3.193916 2.706268 2.092477 16 17 18 19 16 H 0.000000 17 C 4.022756 0.000000 18 H 5.102898 1.080341 0.000000 19 H 3.729860 1.080315 1.796484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707328 0.5917386 0.5340742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2977428177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123769090964E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-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 -0.000037952 -0.000043345 -0.000066120 2 6 -0.000008928 0.000022299 0.000017235 3 6 0.000139612 0.000051673 0.000143698 4 6 0.000226834 0.000036226 0.000153723 5 6 0.000210192 -0.000047470 0.000079191 6 6 0.000072006 -0.000069913 -0.000014426 7 1 -0.000016579 -0.000001117 -0.000010894 8 1 -0.000007940 0.000006853 -0.000000677 9 1 0.000024799 -0.000009091 0.000009880 10 1 0.000003113 -0.000010459 -0.000004520 11 8 -0.000664743 0.000105045 -0.000216520 12 16 -0.000735615 0.000061298 -0.000550639 13 8 0.000153264 -0.000315060 -0.000129184 14 6 0.000339547 0.000064848 0.000232837 15 1 0.000032759 0.000009645 0.000024197 16 1 0.000034705 0.000001664 0.000022069 17 6 0.000196944 0.000113831 0.000258778 18 1 0.000011683 0.000012053 0.000023521 19 1 0.000026298 0.000011021 0.000027851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735615 RMS 0.000186276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013522842 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.07840 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735161 -1.180587 -0.524757 2 6 0 1.620555 -1.545616 0.137736 3 6 0 0.751668 -0.563465 0.809066 4 6 0 1.134652 0.868791 0.695942 5 6 0 2.372836 1.179322 -0.038562 6 6 0 3.124913 0.221431 -0.613729 7 1 0 3.380716 -1.910010 -1.012224 8 1 0 1.320494 -2.590505 0.215181 9 1 0 2.648620 2.232826 -0.097750 10 1 0 4.038369 0.453593 -1.158177 11 8 0 -1.846760 1.231608 -0.834718 12 16 0 -2.205086 -0.131052 -0.807926 13 8 0 -3.222045 -0.900034 -0.206852 14 6 0 0.396552 1.862183 1.219515 15 1 0 -0.528963 1.707785 1.755871 16 1 0 0.657821 2.907076 1.129883 17 6 0 -0.336293 -0.974771 1.483223 18 1 0 -0.625470 -2.011816 1.572798 19 1 0 -0.993314 -0.313638 2.029382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 1.089231 2.133860 3.470184 3.960350 3.392317 8 H 2.129944 1.089875 2.187499 3.497484 3.922169 9 H 3.441106 3.922880 3.498569 2.186925 1.090610 10 H 2.184059 3.394414 3.963187 3.470118 2.134062 11 O 5.187365 4.547627 3.560357 3.370960 4.294367 12 S 5.058433 4.186979 3.397652 3.796729 4.823523 13 O 5.972275 4.897580 4.115308 4.787962 5.971159 14 C 4.215450 3.779090 2.485628 1.343781 2.440236 15 H 4.919193 4.221777 2.773992 2.143589 3.452492 16 H 4.874645 4.662368 3.486601 2.137822 2.700310 17 C 3.675347 2.442428 1.344366 2.486405 3.780916 18 H 4.047780 2.705804 2.139514 3.487808 4.665800 19 H 4.601820 3.453752 2.143956 2.775687 4.223303 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442384 2.492812 0.000000 9 H 2.130445 4.305266 5.012620 0.000000 10 H 1.088450 2.457728 4.305751 2.494309 0.000000 11 O 5.078073 6.101457 5.073690 4.664119 5.945139 12 S 5.345170 5.865800 4.418752 5.445248 6.280542 13 O 6.458104 6.727936 4.865229 6.655180 7.446538 14 C 3.673799 5.302389 4.657122 2.635218 4.571692 15 H 4.601637 6.003031 4.926409 3.715995 5.561042 16 H 4.042204 5.933557 5.612416 2.434128 4.762657 17 C 4.219959 4.573630 2.638839 4.658096 5.306117 18 H 4.881974 4.768882 2.442290 5.614925 5.940359 19 H 4.922614 5.561646 3.718757 4.926749 6.005581 11 12 13 14 15 11 O 0.000000 12 S 1.409239 0.000000 13 O 2.613335 1.409549 0.000000 14 C 3.106437 3.853832 4.770598 0.000000 15 H 2.945248 3.572641 4.231511 1.080785 0.000000 16 H 3.597191 4.602343 5.597705 1.080785 1.799616 17 C 3.538710 3.074673 3.345071 2.941923 2.703250 18 H 4.219891 3.420571 3.338474 4.022091 3.725354 19 H 3.364405 3.090639 3.211205 2.705885 2.092028 16 17 18 19 16 H 0.000000 17 C 4.022667 0.000000 18 H 5.102795 1.080329 0.000000 19 H 3.729390 1.080306 1.796549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620553 0.5886855 0.5320127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9798008247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124646008796E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 -0.000035596 -0.000041228 -0.000059575 2 6 -0.000006469 0.000019637 0.000019986 3 6 0.000132145 0.000044557 0.000138687 4 6 0.000210226 0.000031219 0.000141363 5 6 0.000193502 -0.000046196 0.000070924 6 6 0.000065044 -0.000065666 -0.000014271 7 1 -0.000015687 -0.000000807 -0.000009753 8 1 -0.000007145 0.000006372 -0.000000119 9 1 0.000022746 -0.000008671 0.000008776 10 1 0.000002556 -0.000009751 -0.000004285 11 8 -0.000626457 0.000100976 -0.000188012 12 16 -0.000698242 0.000065074 -0.000523968 13 8 0.000161883 -0.000287243 -0.000129321 14 6 0.000310700 0.000058191 0.000208717 15 1 0.000030105 0.000008763 0.000021634 16 1 0.000031528 0.000001572 0.000019328 17 6 0.000191677 0.000102669 0.000250009 18 1 0.000011745 0.000010893 0.000022940 19 1 0.000025740 0.000009639 0.000026939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698242 RMS 0.000175412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014889775 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.34768 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733912 -1.182263 -0.527036 2 6 0 1.620420 -1.545157 0.138460 3 6 0 0.756616 -0.561645 0.814393 4 6 0 1.142503 0.869862 0.701171 5 6 0 2.379900 1.177919 -0.035792 6 6 0 3.127629 0.218769 -0.614497 7 1 0 3.375649 -1.912662 -1.018032 8 1 0 1.317453 -2.589282 0.214991 9 1 0 2.658775 2.230664 -0.093742 10 1 0 4.040456 0.449123 -1.160779 11 8 0 -1.864236 1.235095 -0.839912 12 16 0 -2.214190 -0.129538 -0.815907 13 8 0 -3.219153 -0.909686 -0.209505 14 6 0 0.407995 1.864511 1.227297 15 1 0 -0.516611 1.711693 1.765660 16 1 0 0.671705 2.908823 1.138415 17 6 0 -0.329067 -0.971104 1.493159 18 1 0 -0.620304 -2.007526 1.583139 19 1 0 -0.983206 -0.308583 2.041079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872680 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472808 0.000000 6 C 1.457928 2.439273 2.876191 2.468932 1.346837 7 H 1.089213 2.133861 3.470211 3.960434 3.392345 8 H 2.129944 1.089882 2.187495 3.497522 3.922179 9 H 3.441142 3.922872 3.498558 2.186950 1.090597 10 H 2.184057 3.394370 3.963150 3.470160 2.134054 11 O 5.204275 4.563972 3.582438 3.398354 4.320019 12 S 5.067089 4.197503 3.416179 3.816768 4.839802 13 O 5.967755 4.893503 4.120222 4.797933 5.978098 14 C 4.215496 3.779071 2.485610 1.343740 2.440330 15 H 4.919079 4.221582 2.773821 2.143473 3.452523 16 H 4.874773 4.662393 3.486595 2.137801 2.700503 17 C 3.675271 2.442385 1.344279 2.486347 3.780805 18 H 4.047797 2.705869 2.139498 3.487796 4.665749 19 H 4.601684 3.453685 2.143777 2.775379 4.222980 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442373 2.492856 0.000000 9 H 2.130430 4.305272 5.012618 0.000000 10 H 1.088458 2.457716 4.305739 2.494293 0.000000 11 O 5.099259 6.115268 5.085453 4.691008 5.965408 12 S 5.356950 5.870834 4.425562 5.462405 6.290817 13 O 6.459029 6.719456 4.856134 6.665226 7.446690 14 C 3.673837 5.302406 4.657054 2.635380 4.571762 15 H 4.601571 6.002881 4.926130 3.716152 5.561024 16 H 4.042357 5.933657 5.612385 2.434453 4.762867 17 C 4.219805 4.573569 2.638796 4.657980 5.305955 18 H 4.881904 4.768934 2.442370 5.614850 5.940277 19 H 4.922311 5.561551 3.718766 4.926385 6.005263 11 12 13 14 15 11 O 0.000000 12 S 1.408996 0.000000 13 O 2.614058 1.409363 0.000000 14 C 3.135689 3.876437 4.787146 0.000000 15 H 2.971909 3.596720 4.251662 1.080779 0.000000 16 H 3.625761 4.623787 5.615752 1.080755 1.799626 17 C 3.559112 3.097371 3.354912 2.941879 2.703115 18 H 4.234753 3.438420 3.342580 4.022026 3.725139 19 H 3.385154 3.116047 3.228918 2.705553 2.091670 16 17 18 19 16 H 0.000000 17 C 4.022589 0.000000 18 H 5.102701 1.080318 0.000000 19 H 3.728972 1.080300 1.796612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534101 0.5856696 0.5299673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655141010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125468527410E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-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 -0.000033437 -0.000039369 -0.000053732 2 6 -0.000004044 0.000017021 0.000022526 3 6 0.000125305 0.000037657 0.000134498 4 6 0.000194791 0.000026377 0.000129794 5 6 0.000178079 -0.000044992 0.000063457 6 6 0.000058693 -0.000061768 -0.000014108 7 1 -0.000014879 -0.000000525 -0.000008743 8 1 -0.000006400 0.000005894 0.000000387 9 1 0.000020852 -0.000008259 0.000007793 10 1 0.000002059 -0.000009093 -0.000004064 11 8 -0.000590984 0.000097285 -0.000161848 12 16 -0.000664471 0.000069055 -0.000499060 13 8 0.000169933 -0.000261161 -0.000130258 14 6 0.000283326 0.000052172 0.000185900 15 1 0.000027542 0.000007959 0.000019232 16 1 0.000028526 0.000001520 0.000016761 17 6 0.000187866 0.000092121 0.000242784 18 1 0.000011921 0.000009771 0.000022533 19 1 0.000025324 0.000008335 0.000026145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664471 RMS 0.000165559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016394590 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.61697 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732679 -1.183963 -0.529237 2 6 0 1.620373 -1.544778 0.139330 3 6 0 0.761654 -0.559957 0.819871 4 6 0 1.150226 0.870828 0.706284 5 6 0 2.386805 1.176465 -0.033139 6 6 0 3.130253 0.216091 -0.615301 7 1 0 3.370616 -1.915299 -1.023738 8 1 0 1.314578 -2.588146 0.215025 9 1 0 2.668686 2.228459 -0.089939 10 1 0 4.042426 0.444674 -1.163430 11 8 0 -1.881758 1.238738 -0.844665 12 16 0 -2.223345 -0.127835 -0.824053 13 8 0 -3.215907 -0.919275 -0.212299 14 6 0 0.419083 1.866724 1.234638 15 1 0 -0.504633 1.715463 1.774953 16 1 0 0.685050 2.910475 1.146245 17 6 0 -0.321555 -0.967647 1.503476 18 1 0 -0.614723 -2.003468 1.593975 19 1 0 -0.972726 -0.303796 2.053308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468963 1.346829 7 H 1.089195 2.133862 3.470234 3.960506 3.392370 8 H 2.129946 1.089889 2.187491 3.497549 3.922188 9 H 3.441177 3.922861 3.498540 2.186973 1.090584 10 H 2.184055 3.394325 3.963109 3.470196 2.134048 11 O 5.221303 4.580516 3.604665 3.425453 4.345467 12 S 5.075874 4.208325 3.435030 3.836696 4.855947 13 O 5.962901 4.889223 4.124982 4.807430 5.984531 14 C 4.215528 3.779040 2.485592 1.343703 2.440419 15 H 4.918958 4.221383 2.773662 2.143366 3.452553 16 H 4.874879 4.662401 3.486586 2.137783 2.700686 17 C 3.675196 2.442347 1.344198 2.486291 3.780690 18 H 4.047805 2.705927 2.139480 3.487781 4.665688 19 H 4.601550 3.453622 2.143609 2.775093 4.222662 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442363 2.492900 0.000000 9 H 2.130416 4.305277 5.012614 0.000000 10 H 1.088464 2.457705 4.305728 2.494280 0.000000 11 O 5.120418 6.129230 5.097505 4.717595 5.985659 12 S 5.368694 5.875993 4.432800 5.479325 6.301018 13 O 6.459507 6.710648 4.846961 6.674701 7.446369 14 C 3.673869 5.302406 4.656973 2.635540 4.571824 15 H 4.601503 6.002720 4.925845 3.716307 5.561002 16 H 4.042496 5.933733 5.612336 2.434771 4.763061 17 C 4.219649 4.573509 2.638760 4.657854 5.305786 18 H 4.881823 4.768975 2.442448 5.614761 5.940179 19 H 4.922011 5.561454 3.718777 4.926023 6.004945 11 12 13 14 15 11 O 0.000000 12 S 1.408768 0.000000 13 O 2.614739 1.409185 0.000000 14 C 3.164133 3.898577 4.802976 0.000000 15 H 2.997689 3.620297 4.271068 1.080774 0.000000 16 H 3.653345 4.644584 5.632947 1.080725 1.799632 17 C 3.579963 3.120814 3.365041 2.941849 2.703015 18 H 4.250205 3.457243 3.347277 4.021973 3.724959 19 H 3.406465 3.142327 3.247099 2.705275 2.091410 16 17 18 19 16 H 0.000000 17 C 4.022523 0.000000 18 H 5.102618 1.080307 0.000000 19 H 3.728609 1.080294 1.796674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447958 0.5826933 0.5279404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550205314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241766009E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031465 -0.000037756 -0.000048499 2 6 -0.000001721 0.000014484 0.000024835 3 6 0.000118953 0.000031041 0.000130984 4 6 0.000180461 0.000021762 0.000118992 5 6 0.000163905 -0.000043848 0.000056764 6 6 0.000052947 -0.000058232 -0.000013926 7 1 -0.000014144 -0.000000276 -0.000007843 8 1 -0.000005708 0.000005422 0.000000841 9 1 0.000019118 -0.000007858 0.000006923 10 1 0.000001625 -0.000008488 -0.000003852 11 8 -0.000558375 0.000093788 -0.000138056 12 16 -0.000633796 0.000073141 -0.000475434 13 8 0.000177446 -0.000236763 -0.000131895 14 6 0.000257530 0.000046751 0.000164475 15 1 0.000025094 0.000007227 0.000016997 16 1 0.000025706 0.000001498 0.000014367 17 6 0.000185206 0.000082294 0.000236673 18 1 0.000012190 0.000008703 0.000022247 19 1 0.000025030 0.000007108 0.000025406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633796 RMS 0.000156639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018041914 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.88625 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731464 -1.185688 -0.531361 2 6 0 1.620419 -1.544486 0.140349 3 6 0 0.766787 -0.558413 0.825505 4 6 0 1.157800 0.871683 0.711266 5 6 0 2.393539 1.174960 -0.030604 6 6 0 3.132784 0.213400 -0.616136 7 1 0 3.365622 -1.917920 -1.029344 8 1 0 1.311880 -2.587108 0.215287 9 1 0 2.678335 2.226212 -0.086338 10 1 0 4.044279 0.440253 -1.166119 11 8 0 -1.899312 1.242542 -0.848967 12 16 0 -2.232542 -0.125928 -0.832352 13 8 0 -3.212301 -0.928789 -0.215251 14 6 0 0.429773 1.868818 1.241497 15 1 0 -0.493083 1.719084 1.783690 16 1 0 0.697796 2.912032 1.153323 17 6 0 -0.313733 -0.964418 1.514201 18 1 0 -0.608685 -1.999666 1.605353 19 1 0 -0.961851 -0.299298 2.066093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872858 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 1.089177 2.133863 3.470255 3.960566 3.392394 8 H 2.129949 1.089896 2.187486 3.497566 3.922194 9 H 3.441210 3.922847 3.498515 2.186996 1.090570 10 H 2.184052 3.394282 3.963062 3.470227 2.134041 11 O 5.238441 4.597257 3.627034 3.452216 4.370681 12 S 5.084786 4.219450 3.454202 3.856475 4.871934 13 O 5.957707 4.884743 4.129588 4.816421 5.990434 14 C 4.215544 3.778995 2.485574 1.343669 2.440503 15 H 4.918828 4.221178 2.773515 2.143268 3.452582 16 H 4.874964 4.662392 3.486576 2.137766 2.700860 17 C 3.675121 2.442312 1.344123 2.486238 3.780567 18 H 4.047802 2.705980 2.139461 3.487764 4.665614 19 H 4.601417 3.453563 2.143452 2.774828 4.222348 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442354 2.492945 0.000000 9 H 2.130404 4.305282 5.012606 0.000000 10 H 1.088470 2.457695 4.305718 2.494269 0.000000 11 O 5.141530 6.143337 5.109854 4.743845 6.005874 12 S 5.380392 5.881282 4.440482 5.495982 6.311137 13 O 6.459521 6.701507 4.837726 6.683581 7.445562 14 C 3.673892 5.302387 4.656876 2.635698 4.571878 15 H 4.601431 6.002546 4.925553 3.716461 5.560975 16 H 4.042619 5.933782 5.612268 2.435086 4.763240 17 C 4.219487 4.573449 2.638734 4.657716 5.305609 18 H 4.881728 4.769007 2.442527 5.614656 5.940062 19 H 4.921712 5.561357 3.718791 4.925658 6.004621 11 12 13 14 15 11 O 0.000000 12 S 1.408556 0.000000 13 O 2.615381 1.409017 0.000000 14 C 3.191692 3.920177 4.818032 0.000000 15 H 3.022491 3.643276 4.289655 1.080767 0.000000 16 H 3.679854 4.664653 5.649227 1.080697 1.799634 17 C 3.601291 3.145029 3.375496 2.941836 2.702957 18 H 4.266300 3.477098 3.352640 4.021934 3.724818 19 H 3.428363 3.169495 3.265780 2.705051 2.091258 16 17 18 19 16 H 0.000000 17 C 4.022473 0.000000 18 H 5.102548 1.080297 0.000000 19 H 3.728299 1.080290 1.796736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362155 0.5797595 0.5259344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485164783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970508636E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029664 -0.000036370 -0.000043777 2 6 0.000000452 0.000012055 0.000026889 3 6 0.000112955 0.000024793 0.000127981 4 6 0.000167172 0.000017429 0.000108957 5 6 0.000150922 -0.000042757 0.000050776 6 6 0.000047793 -0.000055062 -0.000013691 7 1 -0.000013472 -0.000000060 -0.000007035 8 1 -0.000005074 0.000004964 0.000001243 9 1 0.000017535 -0.000007470 0.000006152 10 1 0.000001252 -0.000007936 -0.000003649 11 8 -0.000528610 0.000090406 -0.000116613 12 16 -0.000605592 0.000077156 -0.000452643 13 8 0.000184366 -0.000214013 -0.000134099 14 6 0.000233404 0.000041876 0.000144488 15 1 0.000022776 0.000006563 0.000014933 16 1 0.000023074 0.000001484 0.000012153 17 6 0.000183372 0.000073263 0.000231218 18 1 0.000012514 0.000007711 0.000022026 19 1 0.000024824 0.000005969 0.000024692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605592 RMS 0.000148552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019814335 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.15553 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730271 -1.187439 -0.533406 2 6 0 1.620562 -1.544288 0.141518 3 6 0 0.772014 -0.557021 0.831293 4 6 0 1.165207 0.872422 0.716105 5 6 0 2.400094 1.173404 -0.028189 6 6 0 3.135220 0.210695 -0.616998 7 1 0 3.360671 -1.920526 -1.034850 8 1 0 1.309365 -2.586176 0.215774 9 1 0 2.687712 2.223924 -0.082935 10 1 0 4.046018 0.435862 -1.168834 11 8 0 -1.916888 1.246510 -0.852815 12 16 0 -2.241771 -0.123810 -0.840780 13 8 0 -3.208329 -0.938218 -0.218381 14 6 0 0.440028 1.870789 1.247840 15 1 0 -0.482009 1.722550 1.791822 16 1 0 0.709896 2.913493 1.159610 17 6 0 -0.305589 -0.961432 1.525340 18 1 0 -0.602162 -1.996136 1.617294 19 1 0 -0.950573 -0.295101 2.079434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872931 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469007 1.346816 7 H 1.089159 2.133864 3.470271 3.960614 3.392415 8 H 2.129955 1.089902 2.187482 3.497572 3.922199 9 H 3.441241 3.922832 3.498482 2.187017 1.090557 10 H 2.184049 3.394239 3.963008 3.470252 2.134035 11 O 5.255684 4.614196 3.649539 3.478615 4.395643 12 S 5.093818 4.230872 3.473672 3.876064 4.887737 13 O 5.952169 4.880065 4.134036 4.824884 5.995792 14 C 4.215544 3.778937 2.485556 1.343638 2.440584 15 H 4.918685 4.220964 2.773380 2.143177 3.452610 16 H 4.875025 4.662364 3.486563 2.137750 2.701027 17 C 3.675046 2.442283 1.344052 2.486187 3.780436 18 H 4.047790 2.706027 2.139440 3.487745 4.665526 19 H 4.601283 3.453508 2.143306 2.774582 4.222031 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442345 2.492992 0.000000 9 H 2.130394 4.305286 5.012597 0.000000 10 H 1.088475 2.457686 4.305708 2.494261 0.000000 11 O 5.162587 6.157587 5.122506 4.769737 6.026049 12 S 5.392031 5.886697 4.448608 5.512348 6.321166 13 O 6.459064 6.692034 4.828438 6.691845 7.444260 14 C 3.673906 5.302349 4.656763 2.635858 4.571925 15 H 4.601354 6.002355 4.925248 3.716614 5.560942 16 H 4.042728 5.933802 5.612179 2.435401 4.763404 17 C 4.219320 4.573390 2.638718 4.657563 5.305421 18 H 4.881617 4.769028 2.442609 5.614531 5.939925 19 H 4.921410 5.561258 3.718813 4.925286 6.004288 11 12 13 14 15 11 O 0.000000 12 S 1.408358 0.000000 13 O 2.615983 1.408857 0.000000 14 C 3.218311 3.941168 4.832270 0.000000 15 H 3.046243 3.665570 4.307369 1.080761 0.000000 16 H 3.705223 4.683921 5.664542 1.080669 1.799632 17 C 3.623109 3.170006 3.386296 2.941841 2.702943 18 H 4.283071 3.498007 3.358720 4.021911 3.724718 19 H 3.450858 3.197528 3.284969 2.704885 2.091218 16 17 18 19 16 H 0.000000 17 C 4.022439 0.000000 18 H 5.102493 1.080288 0.000000 19 H 3.728044 1.080287 1.796798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276773 0.5768714 0.5239516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462394307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127659075591E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028017 -0.000035192 -0.000039478 2 6 0.000002422 0.000009758 0.000028690 3 6 0.000107187 0.000018982 0.000125304 4 6 0.000154845 0.000013430 0.000099672 5 6 0.000139053 -0.000041710 0.000045423 6 6 0.000043208 -0.000052238 -0.000013386 7 1 -0.000012852 0.000000119 -0.000006306 8 1 -0.000004498 0.000004527 0.000001594 9 1 0.000016094 -0.000007099 0.000005470 10 1 0.000000940 -0.000007438 -0.000003449 11 8 -0.000501595 0.000087026 -0.000097452 12 16 -0.000579211 0.000080958 -0.000430216 13 8 0.000190638 -0.000192868 -0.000136740 14 6 0.000211011 0.000037492 0.000125956 15 1 0.000020603 0.000005964 0.000013037 16 1 0.000020641 0.000001456 0.000010123 17 6 0.000182005 0.000065094 0.000225982 18 1 0.000012857 0.000006813 0.000021819 19 1 0.000024668 0.000004923 0.000023958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579211 RMS 0.000141175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021696208 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42481 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729100 -1.189222 -0.535368 2 6 0 1.620802 -1.544189 0.142833 3 6 0 0.777329 -0.555787 0.837227 4 6 0 1.172436 0.873046 0.720789 5 6 0 2.406463 1.171796 -0.025892 6 6 0 3.137560 0.207977 -0.617879 7 1 0 3.355768 -1.923120 -1.040251 8 1 0 1.307035 -2.585355 0.216484 9 1 0 2.696810 2.221598 -0.079727 10 1 0 4.047649 0.431501 -1.171561 11 8 0 -1.934486 1.250645 -0.856216 12 16 0 -2.251013 -0.121476 -0.849307 13 8 0 -3.203988 -0.947555 -0.221706 14 6 0 0.449822 1.872637 1.253645 15 1 0 -0.471442 1.725859 1.799316 16 1 0 0.721321 2.914862 1.165087 17 6 0 -0.297124 -0.958692 1.536883 18 1 0 -0.595147 -1.992885 1.629795 19 1 0 -0.938895 -0.291210 2.093312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875998 2.469021 1.346811 7 H 1.089140 2.133866 3.470285 3.960650 3.392434 8 H 2.129962 1.089909 2.187478 3.497568 3.922203 9 H 3.441271 3.922815 3.498440 2.187037 1.090543 10 H 2.184045 3.394196 3.962948 3.470273 2.134030 11 O 5.273037 4.631336 3.672177 3.504638 4.420350 12 S 5.102956 4.242571 3.493405 3.895418 4.903330 13 O 5.946286 4.875188 4.138321 4.832801 6.000595 14 C 4.215525 3.778862 2.485539 1.343610 2.440663 15 H 4.918528 4.220739 2.773257 2.143093 3.452638 16 H 4.875062 4.662318 3.486550 2.137736 2.701187 17 C 3.674970 2.442258 1.343987 2.486139 3.780295 18 H 4.047768 2.706070 2.139417 3.487722 4.665423 19 H 4.601149 3.453459 2.143169 2.774353 4.221710 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442338 2.493040 0.000000 9 H 2.130385 4.305290 5.012586 0.000000 10 H 1.088479 2.457678 4.305700 2.494257 0.000000 11 O 5.183591 6.171988 5.135469 4.795267 6.046187 12 S 5.403593 5.892230 4.457164 5.528399 6.331095 13 O 6.458129 6.682226 4.819100 6.699485 7.442462 14 C 3.673912 5.302287 4.656631 2.636020 4.571963 15 H 4.601271 6.002144 4.924927 3.716770 5.560904 16 H 4.042822 5.933793 5.612067 2.435720 4.763556 17 C 4.219144 4.573332 2.638714 4.657394 5.305220 18 H 4.881489 4.769040 2.442696 5.614384 5.939764 19 H 4.921101 5.561158 3.718842 4.924901 6.003943 11 12 13 14 15 11 O 0.000000 12 S 1.408174 0.000000 13 O 2.616547 1.408705 0.000000 14 C 3.243965 3.961490 4.845665 0.000000 15 H 3.068905 3.687103 4.324174 1.080754 0.000000 16 H 3.729423 4.702329 5.678865 1.080642 1.799627 17 C 3.645414 3.195702 3.397442 2.941866 2.702975 18 H 4.300531 3.519945 3.365535 4.021904 3.724661 19 H 3.473936 3.226371 3.304654 2.704776 2.091295 16 17 18 19 16 H 0.000000 17 C 4.022423 0.000000 18 H 5.102452 1.080280 0.000000 19 H 3.727844 1.080285 1.796861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191937 0.5740323 0.5219940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484473819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128311203736E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026501 -0.000034199 -0.000035513 2 6 0.000004149 0.000007616 0.000030223 3 6 0.000101549 0.000013686 0.000122767 4 6 0.000143385 0.000009819 0.000091095 5 6 0.000128227 -0.000040701 0.000040636 6 6 0.000039149 -0.000049744 -0.000012998 7 1 -0.000012273 0.000000263 -0.000005637 8 1 -0.000003981 0.000004115 0.000001897 9 1 0.000014787 -0.000006745 0.000004867 10 1 0.000000685 -0.000006992 -0.000003252 11 8 -0.000477195 0.000083514 -0.000080435 12 16 -0.000553985 0.000084404 -0.000407706 13 8 0.000196212 -0.000173234 -0.000139697 14 6 0.000190380 0.000033544 0.000108880 15 1 0.000018586 0.000005425 0.000011305 16 1 0.000018406 0.000001401 0.000008273 17 6 0.000180720 0.000057829 0.000220550 18 1 0.000013183 0.000006022 0.000021575 19 1 0.000024518 0.000003977 0.000023170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553985 RMS 0.000134372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023675225 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69408 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727953 -1.191039 -0.537245 2 6 0 1.621137 -1.544192 0.144291 3 6 0 0.782724 -0.554709 0.843293 4 6 0 1.179478 0.873557 0.725307 5 6 0 2.412647 1.170136 -0.023712 6 6 0 3.139810 0.205240 -0.618773 7 1 0 3.350918 -1.925708 -1.045539 8 1 0 1.304885 -2.584650 0.217411 9 1 0 2.705630 2.219233 -0.076708 10 1 0 4.049180 0.427163 -1.174284 11 8 0 -1.952118 1.254946 -0.859182 12 16 0 -2.260245 -0.118929 -0.857895 13 8 0 -3.199275 -0.956798 -0.225245 14 6 0 0.459144 1.874363 1.258900 15 1 0 -0.461400 1.729014 1.806154 16 1 0 0.732059 2.916140 1.169750 17 6 0 -0.288353 -0.956194 1.548799 18 1 0 -0.587651 -1.989910 1.642831 19 1 0 -0.926839 -0.287616 2.107682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873042 2.525501 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 1.089122 2.133868 3.470294 3.960673 3.392452 8 H 2.129972 1.089915 2.187474 3.497553 3.922206 9 H 3.441300 3.922797 3.498389 2.187056 1.090529 10 H 2.184042 3.394154 3.962881 3.470289 2.134025 11 O 5.290516 4.648686 3.694947 3.530291 4.444815 12 S 5.112178 4.254513 3.513347 3.914493 4.918686 13 O 5.940054 4.870108 4.142435 4.840167 6.004842 14 C 4.215486 3.778770 2.485523 1.343583 2.440739 15 H 4.918353 4.220501 2.773145 2.143016 3.452666 16 H 4.875073 4.662252 3.486536 2.137723 2.701344 17 C 3.674893 2.442240 1.343926 2.486092 3.780142 18 H 4.047735 2.706110 2.139391 3.487698 4.665302 19 H 4.601013 3.453414 2.143041 2.774140 4.221380 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442332 2.493090 0.000000 9 H 2.130379 4.305295 5.012573 0.000000 10 H 1.088483 2.457672 4.305693 2.494256 0.000000 11 O 5.204557 6.186557 5.148749 4.820450 6.066309 12 S 5.415059 5.897865 4.466119 5.544112 6.340913 13 O 6.456717 6.672083 4.809709 6.706500 7.440169 14 C 3.673909 5.302201 4.656477 2.636188 4.571995 15 H 4.601182 6.001909 4.924587 3.716929 5.560860 16 H 4.042902 5.933752 5.611931 2.436046 4.763695 17 C 4.218958 4.573274 2.638725 4.657204 5.305003 18 H 4.881343 4.769044 2.442792 5.614214 5.939578 19 H 4.920783 5.561057 3.718882 4.924498 6.003581 11 12 13 14 15 11 O 0.000000 12 S 1.408004 0.000000 13 O 2.617075 1.408561 0.000000 14 C 3.268659 3.981094 4.858208 0.000000 15 H 3.090469 3.707815 4.340060 1.080747 0.000000 16 H 3.752458 4.719839 5.692192 1.080616 1.799618 17 C 3.668191 3.222041 3.408915 2.941912 2.703057 18 H 4.318672 3.542848 3.373070 4.021913 3.724648 19 H 3.497566 3.255929 3.324803 2.704724 2.091494 16 17 18 19 16 H 0.000000 17 C 4.022424 0.000000 18 H 5.102428 1.080273 0.000000 19 H 3.727695 1.080283 1.796925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107808 0.5712456 0.5200629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1553978590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128929960924E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-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 -0.000025095 -0.000033363 -0.000031795 2 6 0.000005611 0.000005642 0.000031474 3 6 0.000095947 0.000008967 0.000120174 4 6 0.000132695 0.000006633 0.000083158 5 6 0.000118350 -0.000039713 0.000036338 6 6 0.000035582 -0.000047564 -0.000012505 7 1 -0.000011724 0.000000369 -0.000005016 8 1 -0.000003520 0.000003731 0.000002158 9 1 0.000013599 -0.000006414 0.000004328 10 1 0.000000480 -0.000006599 -0.000003051 11 8 -0.000455204 0.000079763 -0.000065379 12 16 -0.000529286 0.000087356 -0.000384708 13 8 0.000201031 -0.000155017 -0.000142852 14 6 0.000171511 0.000029989 0.000093238 15 1 0.000016731 0.000004939 0.000009726 16 1 0.000016369 0.000001309 0.000006604 17 6 0.000179137 0.000051485 0.000214557 18 1 0.000013453 0.000005351 0.000021253 19 1 0.000024334 0.000003136 0.000022299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529286 RMS 0.000128002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741573 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96336 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726832 -1.192896 -0.539029 2 6 0 1.621558 -1.544297 0.145887 3 6 0 0.788187 -0.553781 0.849469 4 6 0 1.186329 0.873958 0.729653 5 6 0 2.418651 1.168423 -0.021647 6 6 0 3.141977 0.202481 -0.619671 7 1 0 3.346124 -1.928299 -1.050698 8 1 0 1.302903 -2.584060 0.218549 9 1 0 2.714184 2.216828 -0.073874 10 1 0 4.050625 0.422840 -1.176988 11 8 0 -1.969811 1.259413 -0.861727 12 16 0 -2.269442 -0.116172 -0.866499 13 8 0 -3.194188 -0.965952 -0.229018 14 6 0 0.467993 1.875975 1.263606 15 1 0 -0.451885 1.732022 1.812332 16 1 0 0.742120 2.917335 1.173610 17 6 0 -0.279303 -0.953922 1.561043 18 1 0 -0.579707 -1.987194 1.656353 19 1 0 -0.914439 -0.284297 2.122481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469031 1.346802 7 H 1.089103 2.133870 3.470300 3.960683 3.392468 8 H 2.129985 1.089921 2.187470 3.497528 3.922208 9 H 3.441329 3.922778 3.498328 2.187075 1.090514 10 H 2.184038 3.394112 3.962805 3.470300 2.134021 11 O 5.308146 4.666263 3.717851 3.555599 4.469073 12 S 5.121458 4.266656 3.533432 3.933245 4.933780 13 O 5.933472 4.864818 4.146364 4.846983 6.008538 14 C 4.215426 3.778660 2.485507 1.343559 2.440815 15 H 4.918159 4.220246 2.773045 2.142945 3.452695 16 H 4.875060 4.662165 3.486521 2.137711 2.701498 17 C 3.674814 2.442229 1.343869 2.486047 3.779975 18 H 4.047693 2.706148 2.139362 3.487670 4.665164 19 H 4.600874 3.453376 2.142922 2.773941 4.221039 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442327 2.493143 0.000000 9 H 2.130375 4.305301 5.012559 0.000000 10 H 1.088486 2.457667 4.305688 2.494260 0.000000 11 O 5.225521 6.201321 5.162358 4.845324 6.086452 12 S 5.426409 5.903585 4.475427 5.559467 6.350606 13 O 6.454830 6.661603 4.800252 6.712900 7.437387 14 C 3.673895 5.302089 4.656300 2.636363 4.572019 15 H 4.601084 6.001647 4.924225 3.717096 5.560809 16 H 4.042969 5.933679 5.611770 2.436383 4.763824 17 C 4.218760 4.573218 2.638753 4.656992 5.304768 18 H 4.881178 4.769041 2.442898 5.614018 5.939366 19 H 4.920453 5.560954 3.718934 4.924073 6.003199 11 12 13 14 15 11 O 0.000000 12 S 1.407848 0.000000 13 O 2.617569 1.408426 0.000000 14 C 3.292427 3.999944 4.869912 0.000000 15 H 3.110956 3.727663 4.355043 1.080739 0.000000 16 H 3.774371 4.736425 5.704543 1.080591 1.799605 17 C 3.691407 3.248914 3.420675 2.941978 2.703188 18 H 4.337461 3.566610 3.381282 4.021939 3.724679 19 H 3.521696 3.286077 3.345363 2.704728 2.091815 16 17 18 19 16 H 0.000000 17 C 4.022442 0.000000 18 H 5.102418 1.080267 0.000000 19 H 3.727598 1.080282 1.796992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024576 0.5685141 0.5181592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673308967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517715603E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023764 -0.000032660 -0.000028253 2 6 0.000006779 0.000003847 0.000032440 3 6 0.000090321 0.000004873 0.000117328 4 6 0.000122692 0.000003900 0.000075794 5 6 0.000109331 -0.000038739 0.000032457 6 6 0.000032464 -0.000045668 -0.000011896 7 1 -0.000011191 0.000000438 -0.000004426 8 1 -0.000003117 0.000003381 0.000002376 9 1 0.000012520 -0.000006105 0.000003842 10 1 0.000000321 -0.000006256 -0.000002846 11 8 -0.000435394 0.000075629 -0.000052058 12 16 -0.000504567 0.000089709 -0.000360890 13 8 0.000205066 -0.000138078 -0.000146111 14 6 0.000154357 0.000026791 0.000078975 15 1 0.000015038 0.000004504 0.000008291 16 1 0.000014530 0.000001177 0.000005114 17 6 0.000176908 0.000046051 0.000207719 18 1 0.000013634 0.000004800 0.000020819 19 1 0.000024071 0.000002405 0.000021325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504567 RMS 0.000121932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027902159 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.23264 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725738 -1.194800 -0.540713 2 6 0 1.622057 -1.544503 0.147615 3 6 0 0.793700 -0.552993 0.855732 4 6 0 1.192991 0.874256 0.733820 5 6 0 2.424485 1.166655 -0.019695 6 6 0 3.144068 0.199690 -0.620564 7 1 0 3.341391 -1.930907 -1.055712 8 1 0 1.301074 -2.583582 0.219892 9 1 0 2.722486 2.214381 -0.071221 10 1 0 4.052000 0.418515 -1.179657 11 8 0 -1.987603 1.264044 -0.863867 12 16 0 -2.278573 -0.113215 -0.875074 13 8 0 -3.188726 -0.975030 -0.233045 14 6 0 0.476383 1.877480 1.267771 15 1 0 -0.442887 1.734899 1.817857 16 1 0 0.751531 2.918452 1.176694 17 6 0 -0.270012 -0.951854 1.573554 18 1 0 -0.571363 -1.984712 1.670296 19 1 0 -0.901741 -0.281222 2.137627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873107 2.525496 1.487056 0.000000 5 C 2.436941 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 1.089085 2.133873 3.470302 3.960681 3.392483 8 H 2.130000 1.089927 2.187468 3.497492 3.922210 9 H 3.441358 3.922759 3.498258 2.187094 1.090499 10 H 2.184035 3.394070 3.962721 3.470307 2.134018 11 O 5.325967 4.684088 3.740895 3.580603 4.493176 12 S 5.130765 4.278947 3.553583 3.951632 4.948585 13 O 5.926537 4.859304 4.150093 4.853260 6.011695 14 C 4.215343 3.778530 2.485491 1.343536 2.440890 15 H 4.917943 4.219973 2.772955 2.142880 3.452726 16 H 4.875020 4.662058 3.486506 2.137700 2.701650 17 C 3.674734 2.442225 1.343816 2.486003 3.779793 18 H 4.047641 2.706184 2.139330 3.487640 4.665007 19 H 4.600732 3.453344 2.142810 2.773753 4.220683 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442325 2.493199 0.000000 9 H 2.130373 4.305308 5.012545 0.000000 10 H 1.088489 2.457664 4.305685 2.494268 0.000000 11 O 5.246532 6.216325 5.176308 4.869945 6.106672 12 S 5.437621 5.909368 4.485035 5.574448 6.360162 13 O 6.452474 6.650783 4.790710 6.718702 7.434121 14 C 3.673872 5.301949 4.656098 2.636547 4.572037 15 H 4.600979 6.001357 4.923837 3.717270 5.560751 16 H 4.043024 5.933574 5.611582 2.436734 4.763945 17 C 4.218549 4.573163 2.638797 4.656755 5.304514 18 H 4.880992 4.769031 2.443018 5.613796 5.939126 19 H 4.920109 5.560849 3.719000 4.923623 6.002796 11 12 13 14 15 11 O 0.000000 12 S 1.407704 0.000000 13 O 2.618031 1.408299 0.000000 14 C 3.315330 4.018013 4.880808 0.000000 15 H 3.130415 3.746618 4.369159 1.080731 0.000000 16 H 3.795235 4.752082 5.715960 1.080567 1.799589 17 C 3.715016 3.276188 3.432671 2.942064 2.703370 18 H 4.356849 3.591097 3.390096 4.021981 3.724753 19 H 3.546253 3.316664 3.366267 2.704787 2.092258 16 17 18 19 16 H 0.000000 17 C 4.022477 0.000000 18 H 5.102423 1.080263 0.000000 19 H 3.727549 1.080281 1.797061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942456 0.5658406 0.5162828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844622996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130076173274E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-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 -0.000022480 -0.000032068 -0.000024828 2 6 0.000007644 0.000002238 0.000033114 3 6 0.000084631 0.000001439 0.000114073 4 6 0.000113294 0.000001629 0.000068919 5 6 0.000101081 -0.000037773 0.000028919 6 6 0.000029753 -0.000044024 -0.000011162 7 1 -0.000010664 0.000000470 -0.000003858 8 1 -0.000002764 0.000003064 0.000002556 9 1 0.000011538 -0.000005820 0.000003401 10 1 0.000000206 -0.000005958 -0.000002630 11 8 -0.000417507 0.000070965 -0.000040221 12 16 -0.000479405 0.000091406 -0.000336040 13 8 0.000208304 -0.000122268 -0.000149387 14 6 0.000138850 0.000023927 0.000066030 15 1 0.000013507 0.000004117 0.000006989 16 1 0.000012881 0.000001008 0.000003793 17 6 0.000173739 0.000041494 0.000199840 18 1 0.000013696 0.000004367 0.000020251 19 1 0.000023696 0.000001785 0.000020240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479405 RMS 0.000116052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174659 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.50192 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724672 -1.196761 -0.542286 2 6 0 1.622621 -1.544806 0.149469 3 6 0 0.799245 -0.552331 0.862054 4 6 0 1.199469 0.874462 0.737803 5 6 0 2.430162 1.164830 -0.017853 6 6 0 3.146098 0.196856 -0.621442 7 1 0 3.336724 -1.933548 -1.060556 8 1 0 1.299378 -2.583213 0.221434 9 1 0 2.730558 2.211887 -0.068746 10 1 0 4.053322 0.414170 -1.182274 11 8 0 -2.005545 1.268840 -0.865615 12 16 0 -2.287604 -0.110066 -0.883570 13 8 0 -3.182884 -0.984048 -0.237351 14 6 0 0.484337 1.878893 1.271409 15 1 0 -0.434382 1.737661 1.822744 16 1 0 0.760334 2.919502 1.179036 17 6 0 -0.260530 -0.949960 1.586263 18 1 0 -0.562681 -1.982432 1.684579 19 1 0 -0.888803 -0.278353 2.153027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873123 2.525481 1.487063 0.000000 5 C 2.436981 2.832357 2.526414 1.473069 0.000000 6 C 1.458092 2.438990 2.875718 2.469020 1.346795 7 H 1.089067 2.133876 3.470300 3.960665 3.392496 8 H 2.130019 1.089933 2.187466 3.497447 3.922213 9 H 3.441388 3.922739 3.498179 2.187112 1.090484 10 H 2.184032 3.394030 3.962628 3.470309 2.134015 11 O 5.344032 4.702190 3.764087 3.605357 4.517191 12 S 5.140066 4.291329 3.573715 3.969612 4.963077 13 O 5.919243 4.853551 4.153604 4.859013 6.014328 14 C 4.215238 3.778380 2.485475 1.343514 2.440966 15 H 4.917705 4.219681 2.772874 2.142821 3.452759 16 H 4.874956 4.661931 3.486491 2.137689 2.701803 17 C 3.674651 2.442228 1.343767 2.485960 3.779596 18 H 4.047579 2.706220 2.139295 3.487607 4.664831 19 H 4.600585 3.453317 2.142705 2.773576 4.220311 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442324 2.493259 0.000000 9 H 2.130374 4.305316 5.012530 0.000000 10 H 1.088492 2.457663 4.305684 2.494280 0.000000 11 O 5.267655 6.231623 5.190617 4.894386 6.127039 12 S 5.448672 5.915189 4.494877 5.589039 6.369567 13 O 6.449656 6.639616 4.781054 6.723929 7.430382 14 C 3.673840 5.301780 4.655870 2.636742 4.572048 15 H 4.600865 6.001036 4.923420 3.717455 5.560688 16 H 4.043067 5.933435 5.611367 2.437102 4.764058 17 C 4.218324 4.573109 2.638861 4.656494 5.304241 18 H 4.880786 4.769016 2.443152 5.613545 5.938859 19 H 4.919749 5.560743 3.719081 4.923144 6.002368 11 12 13 14 15 11 O 0.000000 12 S 1.407573 0.000000 13 O 2.618463 1.408179 0.000000 14 C 3.337447 4.035288 4.890941 0.000000 15 H 3.148908 3.764660 4.382460 1.080723 0.000000 16 H 3.815150 4.766818 5.726502 1.080544 1.799570 17 C 3.738965 3.303714 3.444834 2.942170 2.703600 18 H 4.376770 3.616144 3.399418 4.022038 3.724869 19 H 3.571151 3.347519 3.387435 2.704899 2.092821 16 17 18 19 16 H 0.000000 17 C 4.022528 0.000000 18 H 5.102441 1.080260 0.000000 19 H 3.727545 1.080280 1.797132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861676 0.5632277 0.5144331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3069913848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130606475266E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.45D-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=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-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 -0.000021211 -0.000031561 -0.000021474 2 6 0.000008200 0.000000814 0.000033491 3 6 0.000078865 -0.000001331 0.000110287 4 6 0.000104439 -0.000000180 0.000062453 5 6 0.000093512 -0.000036798 0.000025667 6 6 0.000027416 -0.000042607 -0.000010297 7 1 -0.000010132 0.000000464 -0.000003305 8 1 -0.000002464 0.000002782 0.000002697 9 1 0.000010640 -0.000005558 0.000002994 10 1 0.000000127 -0.000005703 -0.000002405 11 8 -0.000401280 0.000065614 -0.000029609 12 16 -0.000453524 0.000092439 -0.000310093 13 8 0.000210744 -0.000107428 -0.000152603 14 6 0.000124898 0.000021383 0.000054328 15 1 0.000012130 0.000003777 0.000005809 16 1 0.000011415 0.000000811 0.000002638 17 6 0.000169423 0.000037760 0.000190836 18 1 0.000013620 0.000004044 0.000019539 19 1 0.000023180 0.000001278 0.000019046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453524 RMS 0.000110283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032588771 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.77120 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723635 -1.198788 -0.543738 2 6 0 1.623237 -1.545204 0.151443 3 6 0 0.804801 -0.551778 0.868402 4 6 0 1.205772 0.874585 0.741595 5 6 0 2.435698 1.162945 -0.016121 6 6 0 3.148079 0.193967 -0.622294 7 1 0 3.332128 -1.936242 -1.065202 8 1 0 1.297789 -2.582944 0.223169 9 1 0 2.738428 2.209340 -0.066450 10 1 0 4.054615 0.409780 -1.184821 11 8 0 -2.023698 1.273800 -0.866975 12 16 0 -2.296499 -0.106738 -0.891939 13 8 0 -3.176654 -0.993030 -0.241963 14 6 0 0.491887 1.880227 1.274537 15 1 0 -0.426341 1.740334 1.827014 16 1 0 0.768582 2.920495 1.180675 17 6 0 -0.250911 -0.948203 1.599092 18 1 0 -0.553737 -1.980313 1.699114 19 1 0 -0.875692 -0.275643 2.168577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873128 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 1.089049 2.133880 3.470295 3.960638 3.392509 8 H 2.130040 1.089939 2.187465 3.497391 3.922217 9 H 3.441418 3.922720 3.498090 2.187131 1.090468 10 H 2.184030 3.393989 3.962525 3.470306 2.134012 11 O 5.362401 4.720603 3.787437 3.629924 4.541195 12 S 5.149326 4.303738 3.593734 3.987146 4.977232 13 O 5.911583 4.847537 4.156873 4.864260 6.016455 14 C 4.215110 3.778210 2.485459 1.343493 2.441043 15 H 4.917443 4.219368 2.772801 2.142767 3.452795 16 H 4.874866 4.661783 3.486475 2.137679 2.701958 17 C 3.674566 2.442238 1.343722 2.485917 3.779382 18 H 4.047509 2.706256 2.139257 3.487572 4.664636 19 H 4.600435 3.453297 2.142606 2.773408 4.219922 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442327 2.493322 0.000000 9 H 2.130377 4.305326 5.012516 0.000000 10 H 1.088494 2.457665 4.305685 2.494297 0.000000 11 O 5.288968 6.247282 5.205302 4.918731 6.147637 12 S 5.459538 5.921025 4.504883 5.603226 6.378810 13 O 6.446383 6.628092 4.771249 6.728608 7.426177 14 C 3.673798 5.301582 4.655615 2.636950 4.572054 15 H 4.600743 6.000684 4.922975 3.717652 5.560619 16 H 4.043100 5.933264 5.611125 2.437489 4.764165 17 C 4.218085 4.573057 2.638943 4.656206 5.303946 18 H 4.880560 4.768997 2.443303 5.613267 5.938563 19 H 4.919372 5.560635 3.719177 4.922636 6.001916 11 12 13 14 15 11 O 0.000000 12 S 1.407455 0.000000 13 O 2.618867 1.408068 0.000000 14 C 3.358868 4.051758 4.900364 0.000000 15 H 3.166509 3.781781 4.395016 1.080715 0.000000 16 H 3.834228 4.780647 5.736241 1.080522 1.799549 17 C 3.763184 3.331325 3.457089 2.942295 2.703878 18 H 4.397141 3.641573 3.409134 4.022110 3.725024 19 H 3.596285 3.378458 3.408778 2.705061 2.093500 16 17 18 19 16 H 0.000000 17 C 4.022594 0.000000 18 H 5.102473 1.080259 0.000000 19 H 3.727584 1.080278 1.797207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782480 0.5606779 0.5126092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0351182995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109343434E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019933 -0.000031116 -0.000018174 2 6 0.000008445 -0.000000426 0.000033576 3 6 0.000073034 -0.000003445 0.000105906 4 6 0.000096079 -0.000001552 0.000056321 5 6 0.000086549 -0.000035806 0.000022654 6 6 0.000025420 -0.000041387 -0.000009304 7 1 -0.000009589 0.000000422 -0.000002765 8 1 -0.000002209 0.000002536 0.000002802 9 1 0.000009819 -0.000005318 0.000002616 10 1 0.000000084 -0.000005487 -0.000002168 11 8 -0.000386452 0.000059403 -0.000019968 12 16 -0.000426817 0.000092868 -0.000283128 13 8 0.000212407 -0.000093398 -0.000155698 14 6 0.000112392 0.000019155 0.000043788 15 1 0.000010899 0.000003479 0.000004742 16 1 0.000010122 0.000000597 0.000001635 17 6 0.000163846 0.000034778 0.000180725 18 1 0.000013395 0.000003819 0.000018686 19 1 0.000022509 0.000000879 0.000017753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426817 RMS 0.000104584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035188603 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.04048 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722630 -1.200893 -0.545054 2 6 0 1.623889 -1.545692 0.153530 3 6 0 0.810343 -0.551315 0.874744 4 6 0 1.211908 0.874637 0.745188 5 6 0 2.441112 1.160995 -0.014499 6 6 0 3.150027 0.191007 -0.623108 7 1 0 3.327609 -1.939011 -1.069621 8 1 0 1.296282 -2.582771 0.225089 9 1 0 2.746122 2.206736 -0.064334 10 1 0 4.055900 0.405319 -1.187278 11 8 0 -2.042128 1.278920 -0.867944 12 16 0 -2.305221 -0.103242 -0.900132 13 8 0 -3.170028 -1.002001 -0.246907 14 6 0 0.499067 1.881499 1.277172 15 1 0 -0.418730 1.742943 1.830686 16 1 0 0.776336 2.921442 1.181651 17 6 0 -0.241218 -0.946545 1.611959 18 1 0 -0.544614 -1.978311 1.713805 19 1 0 -0.862480 -0.273039 2.184167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873122 2.525427 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473115 0.000000 6 C 1.458130 2.438931 2.875538 2.468985 1.346790 7 H 1.089031 2.133884 3.470286 3.960598 3.392521 8 H 2.130065 1.089945 2.187464 3.497326 3.922222 9 H 3.441449 3.922701 3.497992 2.187150 1.090453 10 H 2.184028 3.393949 3.962414 3.470299 2.134010 11 O 5.381138 4.739359 3.810946 3.654366 4.565273 12 S 5.158508 4.316105 3.613543 4.004188 4.991024 13 O 5.903547 4.841238 4.159876 4.869023 6.018094 14 C 4.214959 3.778020 2.485443 1.343473 2.441122 15 H 4.917159 4.219036 2.772736 2.142718 3.452834 16 H 4.874753 4.661616 3.486458 2.137670 2.702115 17 C 3.674479 2.442256 1.343680 2.485875 3.779152 18 H 4.047432 2.706293 2.139217 3.487535 4.664422 19 H 4.600280 3.453283 2.142513 2.773249 4.219515 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442332 2.493389 0.000000 9 H 2.130383 4.305339 5.012502 0.000000 10 H 1.088497 2.457668 4.305689 2.494318 0.000000 11 O 5.310553 6.263372 5.220379 4.943073 6.168558 12 S 5.470197 5.926850 4.514976 5.616994 6.387876 13 O 6.442661 6.616203 4.761254 6.732767 7.421515 14 C 3.673747 5.301356 4.655334 2.637171 4.572055 15 H 4.600612 6.000301 4.922500 3.717861 5.560545 16 H 4.043123 5.933062 5.610857 2.437897 4.764267 17 C 4.217830 4.573006 2.639043 4.655893 5.303630 18 H 4.880314 4.768974 2.443469 5.612961 5.938241 19 H 4.918978 5.560526 3.719288 4.922098 6.001440 11 12 13 14 15 11 O 0.000000 12 S 1.407347 0.000000 13 O 2.619245 1.407963 0.000000 14 C 3.379689 4.067417 4.909139 0.000000 15 H 3.183291 3.797975 4.406898 1.080707 0.000000 16 H 3.852591 4.793592 5.745256 1.080501 1.799524 17 C 3.787597 3.358849 3.469350 2.942438 2.704200 18 H 4.417865 3.667191 3.419119 4.022195 3.725217 19 H 3.621537 3.409286 3.430202 2.705270 2.094290 16 17 18 19 16 H 0.000000 17 C 4.022674 0.000000 18 H 5.102516 1.080260 0.000000 19 H 3.727662 1.080277 1.797285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705123 0.5581941 0.5108101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7690712724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585248555E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018634 -0.000030710 -0.000014928 2 6 0.000008396 -0.000001493 0.000033372 3 6 0.000067166 -0.000004926 0.000100913 4 6 0.000088181 -0.000002509 0.000050489 5 6 0.000080129 -0.000034792 0.000019846 6 6 0.000023732 -0.000040340 -0.000008199 7 1 -0.000009030 0.000000345 -0.000002237 8 1 -0.000001997 0.000002324 0.000002874 9 1 0.000009065 -0.000005099 0.000002263 10 1 0.000000071 -0.000005305 -0.000001919 11 8 -0.000372773 0.000052122 -0.000011067 12 16 -0.000399350 0.000092839 -0.000255365 13 8 0.000213342 -0.000080021 -0.000158622 14 6 0.000101214 0.000017235 0.000034317 15 1 0.000009805 0.000003226 0.000003777 16 1 0.000008991 0.000000377 0.000000774 17 6 0.000156996 0.000032466 0.000169629 18 1 0.000013016 0.000003676 0.000017700 19 1 0.000021680 0.000000585 0.000016384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399350 RMS 0.000098951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038037175 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.30976 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721659 -1.203088 -0.546219 2 6 0 1.624558 -1.546264 0.155722 3 6 0 0.815844 -0.550921 0.881042 4 6 0 1.217886 0.874631 0.748574 5 6 0 2.446421 1.158977 -0.012988 6 6 0 3.151958 0.187959 -0.623873 7 1 0 3.323176 -1.941879 -1.073775 8 1 0 1.294827 -2.582683 0.227190 9 1 0 2.753670 2.204065 -0.062402 10 1 0 4.057205 0.400757 -1.189625 11 8 0 -2.060902 1.284197 -0.868507 12 16 0 -2.313730 -0.099590 -0.908102 13 8 0 -3.162996 -1.010987 -0.252214 14 6 0 0.505913 1.882729 1.279329 15 1 0 -0.411513 1.745519 1.833777 16 1 0 0.783659 2.922357 1.182003 17 6 0 -0.231518 -0.944944 1.624781 18 1 0 -0.535402 -1.976377 1.728554 19 1 0 -0.849247 -0.270489 2.199686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873106 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458149 2.438904 2.875438 2.468960 1.346788 7 H 1.089013 2.133888 3.470273 3.960547 3.392533 8 H 2.130092 1.089951 2.187465 3.497253 3.922228 9 H 3.441482 3.922683 3.497886 2.187169 1.090437 10 H 2.184027 3.393910 3.962294 3.470289 2.134009 11 O 5.400310 4.758484 3.834612 3.678743 4.589505 12 S 5.167573 4.328360 3.633039 4.020696 5.004424 13 O 5.895125 4.834625 4.162583 4.873321 6.019263 14 C 4.214786 3.777811 2.485426 1.343453 2.441203 15 H 4.916852 4.218684 2.772678 2.142674 3.452877 16 H 4.874617 4.661431 3.486441 2.137661 2.702275 17 C 3.674389 2.442281 1.343640 2.485833 3.778906 18 H 4.047346 2.706330 2.139174 3.487496 4.664191 19 H 4.600120 3.453274 2.142426 2.773096 4.219090 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442339 2.493460 0.000000 9 H 2.130391 4.305353 5.012489 0.000000 10 H 1.088499 2.457674 4.305695 2.494344 0.000000 11 O 5.332494 6.279968 5.235859 4.967500 6.189896 12 S 5.480622 5.932638 4.525077 5.630327 6.396750 13 O 6.438497 6.603934 4.751024 6.736432 7.416404 14 C 3.673687 5.301103 4.655028 2.637406 4.572051 15 H 4.600474 5.999889 4.921996 3.718083 5.560466 16 H 4.043137 5.932830 5.610563 2.438325 4.764366 17 C 4.217562 4.572957 2.639162 4.655555 5.303295 18 H 4.880050 4.768948 2.443652 5.612630 5.937893 19 H 4.918567 5.560415 3.719413 4.921531 6.000939 11 12 13 14 15 11 O 0.000000 12 S 1.407252 0.000000 13 O 2.619599 1.407866 0.000000 14 C 3.399997 4.082258 4.917327 0.000000 15 H 3.199319 3.813235 4.418183 1.080698 0.000000 16 H 3.870359 4.805675 5.753629 1.080482 1.799497 17 C 3.812112 3.386108 3.481527 2.942597 2.704565 18 H 4.438831 3.692795 3.429237 4.022293 3.725444 19 H 3.646775 3.439806 3.451606 2.705524 2.095182 16 17 18 19 16 H 0.000000 17 C 4.022767 0.000000 18 H 5.102571 1.080263 0.000000 19 H 3.727777 1.080275 1.797365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629877 0.5557798 0.5090350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5091360831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034577330E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017309 -0.000030322 -0.000011756 2 6 0.000008070 -0.000002392 0.000032891 3 6 0.000061309 -0.000005813 0.000095356 4 6 0.000080725 -0.000003083 0.000044908 5 6 0.000074208 -0.000033751 0.000017227 6 6 0.000022319 -0.000039439 -0.000006994 7 1 -0.000008455 0.000000236 -0.000001724 8 1 -0.000001826 0.000002145 0.000002907 9 1 0.000008368 -0.000004901 0.000001931 10 1 0.000000087 -0.000005154 -0.000001660 11 8 -0.000359994 0.000043590 -0.000002708 12 16 -0.000371352 0.000092524 -0.000227123 13 8 0.000213615 -0.000067158 -0.000161347 14 6 0.000091250 0.000015618 0.000025829 15 1 0.000008835 0.000003013 0.000002903 16 1 0.000008010 0.000000162 0.000000042 17 6 0.000148947 0.000030736 0.000157746 18 1 0.000012495 0.000003600 0.000016610 19 1 0.000020698 0.000000388 0.000014961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371352 RMS 0.000093418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041205565 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.57904 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720724 -1.205387 -0.547219 2 6 0 1.625226 -1.546916 0.158012 3 6 0 0.821275 -0.550574 0.887262 4 6 0 1.223714 0.874580 0.751742 5 6 0 2.451645 1.156885 -0.011590 6 6 0 3.153890 0.184808 -0.624576 7 1 0 3.318838 -1.944871 -1.077630 8 1 0 1.293391 -2.582671 0.229462 9 1 0 2.761101 2.201321 -0.060658 10 1 0 4.058555 0.396065 -1.191839 11 8 0 -2.080080 1.289622 -0.868636 12 16 0 -2.321985 -0.095793 -0.915806 13 8 0 -3.155544 -1.020017 -0.257915 14 6 0 0.512461 1.883936 1.281020 15 1 0 -0.404656 1.748095 1.836300 16 1 0 0.790615 2.923253 1.181764 17 6 0 -0.221883 -0.943356 1.637470 18 1 0 -0.526197 -1.974462 1.743260 19 1 0 -0.836076 -0.267935 2.215020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873082 2.525346 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438877 2.875331 2.468930 1.346787 7 H 1.088997 2.133893 3.470257 3.960486 3.392544 8 H 2.130123 1.089958 2.187467 3.497173 3.922236 9 H 3.441516 3.922666 3.497771 2.187189 1.090421 10 H 2.184027 3.393871 3.962166 3.470274 2.134009 11 O 5.419972 4.777997 3.858415 3.703099 4.613965 12 S 5.176482 4.340428 3.652117 4.036622 5.017404 13 O 5.886305 4.827669 4.164961 4.877172 6.019979 14 C 4.214593 3.777584 2.485408 1.343434 2.441286 15 H 4.916524 4.218314 2.772627 2.142634 3.452923 16 H 4.874461 4.661230 3.486424 2.137652 2.702438 17 C 3.674297 2.442313 1.343603 2.485791 3.778645 18 H 4.047254 2.706368 2.139129 3.487455 4.663944 19 H 4.599957 3.453271 2.142344 2.772951 4.218650 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442350 2.493534 0.000000 9 H 2.130402 4.305370 5.012477 0.000000 10 H 1.088501 2.457683 4.305705 2.494375 0.000000 11 O 5.354869 6.297137 5.251741 4.992100 6.211742 12 S 5.490788 5.938363 4.535101 5.643206 6.405420 13 O 6.433895 6.591276 4.740512 6.739631 7.410852 14 C 3.673619 5.300825 4.654697 2.637654 4.572042 15 H 4.600328 5.999449 4.921466 3.718317 5.560383 16 H 4.043145 5.932572 5.610247 2.438774 4.764463 17 C 4.217279 4.572910 2.639298 4.655194 5.302941 18 H 4.879768 4.768919 2.443850 5.612274 5.937521 19 H 4.918140 5.560303 3.719553 4.920937 6.000416 11 12 13 14 15 11 O 0.000000 12 S 1.407167 0.000000 13 O 2.619931 1.407776 0.000000 14 C 3.419868 4.096273 4.924990 0.000000 15 H 3.214642 3.827552 4.428946 1.080690 0.000000 16 H 3.887644 4.816920 5.761443 1.080464 1.799468 17 C 3.836620 3.412918 3.493527 2.942771 2.704967 18 H 4.459910 3.718183 3.439350 4.022402 3.725703 19 H 3.671847 3.469816 3.472890 2.705819 2.096170 16 17 18 19 16 H 0.000000 17 C 4.022871 0.000000 18 H 5.102636 1.080268 0.000000 19 H 3.727925 1.080274 1.797448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557031 0.5534392 0.5072836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2556826413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457776361E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015974 -0.000029933 -0.000008685 2 6 0.000007488 -0.000003133 0.000032156 3 6 0.000055531 -0.000006158 0.000089294 4 6 0.000073703 -0.000003312 0.000039578 5 6 0.000068745 -0.000032681 0.000014792 6 6 0.000021159 -0.000038656 -0.000005706 7 1 -0.000007866 0.000000099 -0.000001239 8 1 -0.000001692 0.000001999 0.000002911 9 1 0.000007728 -0.000004722 0.000001620 10 1 0.000000124 -0.000005032 -0.000001393 11 8 -0.000347878 0.000033623 0.000005270 12 16 -0.000343136 0.000092190 -0.000198841 13 8 0.000213262 -0.000054736 -0.000163815 14 6 0.000082389 0.000014291 0.000018232 15 1 0.000007980 0.000002840 0.000002110 16 1 0.000007162 -0.000000039 -0.000000577 17 6 0.000139847 0.000029501 0.000145331 18 1 0.000011846 0.000003578 0.000015442 19 1 0.000019582 0.000000280 0.000013520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347878 RMS 0.000088043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044764990 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84832 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719827 -1.207801 -0.548035 2 6 0 1.625873 -1.547641 0.160390 3 6 0 0.826605 -0.550252 0.893362 4 6 0 1.229398 0.874499 0.754677 5 6 0 2.456800 1.154715 -0.010307 6 6 0 3.155840 0.181535 -0.625201 7 1 0 3.314602 -1.948011 -1.081148 8 1 0 1.291942 -2.582725 0.231895 9 1 0 2.768445 2.198496 -0.059107 10 1 0 4.059978 0.391211 -1.193893 11 8 0 -2.099713 1.295180 -0.868289 12 16 0 -2.329945 -0.091863 -0.923201 13 8 0 -3.147662 -1.029115 -0.264040 14 6 0 0.518743 1.885143 1.282251 15 1 0 -0.398129 1.750705 1.838259 16 1 0 0.797265 2.924148 1.180964 17 6 0 -0.212385 -0.941738 1.649941 18 1 0 -0.517100 -1.972517 1.757823 19 1 0 -0.823055 -0.265322 2.230054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 1.088980 2.133898 3.470237 3.960416 3.392556 8 H 2.130156 1.089965 2.187469 3.497086 3.922246 9 H 3.441551 3.922651 3.497650 2.187208 1.090405 10 H 2.184028 3.393833 3.962031 3.470256 2.134009 11 O 5.440169 4.797895 3.882315 3.727462 4.638715 12 S 5.185196 4.352235 3.670671 4.051919 5.029936 13 O 5.877075 4.820336 4.166976 4.880592 6.020256 14 C 4.214382 3.777342 2.485390 1.343416 2.441371 15 H 4.916178 4.217927 2.772582 2.142599 3.452973 16 H 4.874288 4.661014 3.486406 2.137644 2.702605 17 C 3.674202 2.442350 1.343568 2.485750 3.778371 18 H 4.047155 2.706408 2.139082 3.487413 4.663683 19 H 4.599789 3.453273 2.142268 2.772813 4.218195 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493612 0.000000 9 H 2.130415 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 O 5.377744 6.314935 5.268005 5.016944 6.234178 12 S 5.500671 5.944001 4.544965 5.655615 6.413872 13 O 6.428860 6.578214 4.729666 6.742388 7.404866 14 C 3.673545 5.300524 4.654345 2.637914 4.572031 15 H 4.600177 5.998984 4.920910 3.718563 5.560296 16 H 4.043146 5.932290 5.609910 2.439241 4.764558 17 C 4.216984 4.572863 2.639450 4.654811 5.302569 18 H 4.879470 4.768888 2.444062 5.611897 5.937127 19 H 4.917699 5.560189 3.719705 4.920318 5.999872 11 12 13 14 15 11 O 0.000000 12 S 1.407092 0.000000 13 O 2.620240 1.407692 0.000000 14 C 3.439360 4.109452 4.932184 0.000000 15 H 3.229287 3.840915 4.439255 1.080683 0.000000 16 H 3.904543 4.827346 5.768775 1.080446 1.799437 17 C 3.860996 3.439100 3.505254 2.942958 2.705404 18 H 4.480956 3.743148 3.449318 4.022521 3.725990 19 H 3.696587 3.499118 3.493949 2.706151 2.097243 16 17 18 19 16 H 0.000000 17 C 4.022985 0.000000 18 H 5.102709 1.080275 0.000000 19 H 3.728102 1.080271 1.797533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486888 0.5511771 0.5055563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0091929802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\diels-alder- exo-irc.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855458833E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=1.45D-02 Max=1.77D-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=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014646 -0.000029522 -0.000005761 2 6 0.000006672 -0.000003718 0.000031192 3 6 0.000049894 -0.000006032 0.000082863 4 6 0.000067110 -0.000003240 0.000034494 5 6 0.000063721 -0.000031590 0.000012547 6 6 0.000020209 -0.000037975 -0.000004371 7 1 -0.000007267 -0.000000060 -0.000000784 8 1 -0.000001591 0.000001887 0.000002883 9 1 0.000007143 -0.000004561 0.000001337 10 1 0.000000181 -0.000004933 -0.000001119 11 8 -0.000336209 0.000022084 0.000012992 12 16 -0.000315173 0.000092013 -0.000170928 13 8 0.000212404 -0.000042614 -0.000166045 14 6 0.000074522 0.000013244 0.000011427 15 1 0.000007227 0.000002703 0.000001394 16 1 0.000006437 -0.000000217 -0.000001098 17 6 0.000129923 0.000028687 0.000132672 18 1 0.000011086 0.000003599 0.000014221 19 1 0.000018354 0.000000245 0.000012084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336209 RMS 0.000082908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048835844 at pt 381 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.11759 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11759 2 -0.00952 -11.84832 3 -0.00948 -11.57904 4 -0.00943 -11.30976 5 -0.00938 -11.04048 6 -0.00933 -10.77120 7 -0.00928 -10.50192 8 -0.00922 -10.23264 9 -0.00917 -9.96336 10 -0.00910 -9.69408 11 -0.00904 -9.42481 12 -0.00897 -9.15553 13 -0.00890 -8.88625 14 -0.00882 -8.61697 15 -0.00874 -8.34768 16 -0.00865 -8.07840 17 -0.00856 -7.80910 18 -0.00846 -7.53981 19 -0.00835 -7.27051 20 -0.00823 -7.00121 21 -0.00811 -6.73191 22 -0.00798 -6.46261 23 -0.00784 -6.19331 24 -0.00768 -5.92401 25 -0.00752 -5.65471 26 -0.00734 -5.38541 27 -0.00716 -5.11612 28 -0.00695 -4.84682 29 -0.00673 -4.57753 30 -0.00649 -4.30823 31 -0.00623 -4.03894 32 -0.00595 -3.76965 33 -0.00564 -3.50036 34 -0.00531 -3.23108 35 -0.00494 -2.96180 36 -0.00454 -2.69252 37 -0.00411 -2.42324 38 -0.00365 -2.15397 39 -0.00315 -1.88471 40 -0.00262 -1.61544 41 -0.00207 -1.34618 42 -0.00151 -1.07691 43 -0.00098 -0.80766 44 -0.00050 -0.53842 45 -0.00014 -0.26922 46 0.00000 0.00000 47 -0.00020 0.26922 48 -0.00092 0.53838 49 -0.00239 0.80760 50 -0.00480 1.07685 51 -0.00831 1.34611 52 -0.01289 1.61538 53 -0.01838 1.88466 54 -0.02450 2.15394 55 -0.03094 2.42322 56 -0.03738 2.69248 57 -0.04350 2.96172 58 -0.04902 3.23088 59 -0.05370 3.49982 60 -0.05744 3.76832 61 -0.06032 4.03641 62 -0.06255 4.30461 63 -0.06427 4.57286 64 -0.06564 4.84113 65 -0.06675 5.10972 66 -0.06768 5.37857 67 -0.06846 5.64751 68 -0.06912 5.91645 69 -0.06967 6.18534 70 -0.07015 6.45418 71 -0.07056 6.72304 72 -0.07093 6.99198 73 -0.07126 7.26102 74 -0.07156 7.53014 75 -0.07184 7.79930 76 -0.07210 8.06850 77 -0.07234 8.33771 78 -0.07257 8.60694 79 -0.07278 8.87618 80 -0.07299 9.14543 81 -0.07318 9.41468 82 -0.07336 9.68395 83 -0.07353 9.95322 84 -0.07370 10.22250 85 -0.07385 10.49179 86 -0.07400 10.76108 87 -0.07414 11.03038 88 -0.07427 11.29967 89 -0.07439 11.56897 90 -0.07450 11.83827 91 -0.07460 12.10757 92 -0.07470 12.37687 93 -0.07479 12.64617 94 -0.07487 12.91547 95 -0.07494 13.18477 96 -0.07500 13.45407 97 -0.07506 13.72337 98 -0.07510 13.99267 99 -0.07514 14.26197 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719827 -1.207801 -0.548035 2 6 0 1.625873 -1.547641 0.160390 3 6 0 0.826605 -0.550252 0.893362 4 6 0 1.229398 0.874499 0.754677 5 6 0 2.456800 1.154715 -0.010307 6 6 0 3.155840 0.181535 -0.625201 7 1 0 3.314602 -1.948011 -1.081148 8 1 0 1.291942 -2.582725 0.231895 9 1 0 2.768445 2.198496 -0.059107 10 1 0 4.059978 0.391211 -1.193893 11 8 0 -2.099713 1.295180 -0.868289 12 16 0 -2.329945 -0.091863 -0.923201 13 8 0 -3.147662 -1.029115 -0.264040 14 6 0 0.518743 1.885143 1.282251 15 1 0 -0.398129 1.750705 1.838259 16 1 0 0.797265 2.924148 1.180964 17 6 0 -0.212385 -0.941738 1.649941 18 1 0 -0.517100 -1.972517 1.757823 19 1 0 -0.823055 -0.265322 2.230054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 1.088980 2.133898 3.470237 3.960416 3.392556 8 H 2.130156 1.089965 2.187469 3.497086 3.922246 9 H 3.441551 3.922651 3.497650 2.187208 1.090405 10 H 2.184028 3.393833 3.962031 3.470256 2.134009 11 O 5.440169 4.797895 3.882315 3.727462 4.638715 12 S 5.185196 4.352235 3.670671 4.051919 5.029936 13 O 5.877075 4.820336 4.166976 4.880592 6.020256 14 C 4.214382 3.777342 2.485390 1.343416 2.441371 15 H 4.916178 4.217927 2.772582 2.142599 3.452973 16 H 4.874288 4.661014 3.486406 2.137644 2.702605 17 C 3.674202 2.442350 1.343568 2.485750 3.778371 18 H 4.047155 2.706408 2.139082 3.487413 4.663683 19 H 4.599789 3.453273 2.142268 2.772813 4.218195 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493612 0.000000 9 H 2.130415 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 O 5.377744 6.314935 5.268005 5.016944 6.234178 12 S 5.500671 5.944001 4.544965 5.655615 6.413872 13 O 6.428860 6.578214 4.729666 6.742388 7.404866 14 C 3.673545 5.300524 4.654345 2.637914 4.572031 15 H 4.600177 5.998984 4.920910 3.718563 5.560296 16 H 4.043146 5.932290 5.609910 2.439241 4.764558 17 C 4.216984 4.572863 2.639450 4.654811 5.302569 18 H 4.879470 4.768888 2.444062 5.611897 5.937127 19 H 4.917699 5.560189 3.719705 4.920318 5.999872 11 12 13 14 15 11 O 0.000000 12 S 1.407092 0.000000 13 O 2.620240 1.407692 0.000000 14 C 3.439360 4.109452 4.932184 0.000000 15 H 3.229287 3.840915 4.439255 1.080683 0.000000 16 H 3.904543 4.827346 5.768775 1.080446 1.799437 17 C 3.860996 3.439100 3.505254 2.942958 2.705404 18 H 4.480956 3.743148 3.449318 4.022521 3.725990 19 H 3.696587 3.499118 3.493949 2.706151 2.097243 16 17 18 19 16 H 0.000000 17 C 4.022985 0.000000 18 H 5.102709 1.080275 0.000000 19 H 3.728102 1.080271 1.797533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486888 0.5511771 0.5055563 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123515 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188133 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968035 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155891 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.854834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847520 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849363 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851858 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.570556 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.854293 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.576602 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.330069 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840998 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842796 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.389936 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837126 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838013 Mulliken charges: 1 1 C -0.123515 2 C -0.188133 3 C 0.069111 4 C 0.031965 5 C -0.149573 6 C -0.155891 7 H 0.145166 8 H 0.152480 9 H 0.150637 10 H 0.148142 11 O -0.570556 12 S 1.145707 13 O -0.576602 14 C -0.330069 15 H 0.159002 16 H 0.157204 17 C -0.389936 18 H 0.162874 19 H 0.161987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021650 2 C -0.035653 3 C 0.069111 4 C 0.031965 5 C 0.001064 6 C -0.007749 11 O -0.570556 12 S 1.145707 13 O -0.576602 14 C -0.013863 17 C -0.065075 APT charges: 1 1 C -0.123515 2 C -0.188133 3 C 0.069111 4 C 0.031965 5 C -0.149573 6 C -0.155891 7 H 0.145166 8 H 0.152480 9 H 0.150637 10 H 0.148142 11 O -0.570556 12 S 1.145707 13 O -0.576602 14 C -0.330069 15 H 0.159002 16 H 0.157204 17 C -0.389936 18 H 0.162874 19 H 0.161987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021650 2 C -0.035653 3 C 0.069111 4 C 0.031965 5 C 0.001064 6 C -0.007749 11 O -0.570556 12 S 1.145707 13 O -0.576602 14 C -0.013863 17 C -0.065075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1586 Z= -1.4935 Tot= 1.9092 N-N= 3.220091929802D+02 E-N=-5.727543787416D+02 KE=-3.406294840103D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 13.843 114.518 -39.664 -1.435 43.583 This type of calculation cannot be archived. ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 8 minutes 2.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 17:35:17 2018.