Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3536. 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 27-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdi ene\Endo-IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcfc,lqa,recorrect=never,recalc=-5) pm6 integra l=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,45=2,71=-5,131=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=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,45=2,71=-5,131=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=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,26=1,42=200,44=3,45=2,71=-5,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.925 0. 0. C 0.01311 1.0668 0.33945 C -0.26001 2.40056 -0.18886 C -1.43319 2.57564 -1.0395 C -2.27586 1.55099 -1.30812 C -2.01276 0.23095 -0.77253 H -0.71199 -0.99193 0.39741 H -1.60738 3.57385 -1.4422 H -3.15892 1.68112 -1.92991 H -2.71674 -0.56435 -1.01799 C 1.18106 0.78149 1.00508 H 1.74766 1.53156 1.54433 H 1.41274 -0.22501 1.32996 C 0.63207 3.42387 -0.01668 H 0.5607 4.35155 -0.57148 H 1.38948 3.44398 0.75929 O 2.27006 2.53427 -0.99046 S 2.56824 1.12243 -0.83062 O 2.31986 0.01985 -1.69995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Update at all predictor steps = Analytic every 5 corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925000 0.000000 0.000000 2 6 0 0.013108 1.066802 0.339448 3 6 0 -0.260008 2.400560 -0.188864 4 6 0 -1.433195 2.575644 -1.039503 5 6 0 -2.275863 1.550986 -1.308121 6 6 0 -2.012761 0.230953 -0.772529 7 1 0 -0.711989 -0.991927 0.397413 8 1 0 -1.607379 3.573845 -1.442197 9 1 0 -3.158921 1.681122 -1.929909 10 1 0 -2.716742 -0.564349 -1.017991 11 6 0 1.181064 0.781485 1.005077 12 1 0 1.747664 1.531560 1.544334 13 1 0 1.412738 -0.225007 1.329958 14 6 0 0.632069 3.423867 -0.016681 15 1 0 0.560702 4.351553 -0.571482 16 1 0 1.389478 3.443978 0.759291 17 8 0 2.270065 2.534265 -0.990462 18 16 0 2.568237 1.122433 -0.830623 19 8 0 2.319861 0.019852 -1.699946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460595 0.000000 3 C 2.498114 1.460348 0.000000 4 C 2.823609 2.503977 1.459661 0.000000 5 C 2.437533 2.861522 2.457271 1.353576 0.000000 6 C 1.354018 2.457496 2.849562 2.429969 1.448644 7 H 1.089601 2.183459 3.472316 3.913110 3.438162 8 H 3.913814 3.476421 2.182396 1.090371 2.134667 9 H 3.397223 3.948308 3.457242 2.138018 1.087818 10 H 2.136618 3.457655 3.938741 3.392273 2.180182 11 C 2.460976 1.374259 2.474588 3.772752 4.230054 12 H 3.445835 2.162507 2.791036 4.228970 4.932104 13 H 2.698970 2.146822 3.463885 4.642986 4.870256 14 C 3.761330 2.462863 1.368432 2.455802 3.692095 15 H 4.633564 3.452425 2.150892 2.710816 4.053629 16 H 4.218331 2.778782 2.169913 3.457911 4.614362 17 O 4.196660 3.002659 2.657387 3.703815 4.661888 18 S 3.761980 2.810844 3.169295 4.262265 4.886406 19 O 3.663241 3.252129 3.821893 4.588429 4.859895 6 7 8 9 10 6 C 0.000000 7 H 2.134528 0.000000 8 H 3.433325 5.003216 0.000000 9 H 2.180871 4.306866 2.495505 0.000000 10 H 1.090113 2.491029 4.305263 2.463587 0.000000 11 C 3.696416 2.664188 4.643473 5.315915 4.593143 12 H 4.604371 3.705848 4.934229 6.013926 5.557811 13 H 4.045046 2.443824 5.589028 5.929598 4.762418 14 C 4.214396 4.634350 2.658894 4.590120 5.303115 15 H 4.862353 5.577748 2.462428 4.776203 5.925125 16 H 4.923946 4.921827 3.720829 5.570224 6.007201 17 O 4.867786 4.822123 4.039723 5.575329 5.871151 18 S 4.667297 4.091268 4.880493 5.858404 5.550796 19 O 4.435796 3.822921 5.302878 5.729725 5.116026 11 12 13 14 15 11 C 0.000000 12 H 1.083718 0.000000 13 H 1.082703 1.801015 0.000000 14 C 2.885752 2.694837 3.967009 0.000000 15 H 3.951679 3.719935 5.028552 1.083281 0.000000 16 H 2.681924 2.098079 3.713173 1.084530 1.811496 17 O 2.870599 2.775520 3.705798 2.103015 2.529822 18 S 2.326003 2.545809 2.796226 3.115741 3.811111 19 O 3.032177 3.624641 3.172247 4.155639 4.809543 16 17 18 19 16 H 0.000000 17 O 2.159779 0.000000 18 S 3.050717 1.451801 0.000000 19 O 4.317187 2.613067 1.425867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575040 0.8107618 0.6888725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0621226805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540824801806E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808473 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141869 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079299 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209039 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058312 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.838216 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856481 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846399 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857452 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529583 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826677 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826409 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101571 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852576 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848859 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645417 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808488 19 O 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621881 Mulliken charges: 1 1 C -0.243001 2 C 0.191527 3 C -0.141869 4 C -0.079299 5 C -0.209039 6 C -0.058312 7 H 0.161784 8 H 0.143519 9 H 0.153601 10 H 0.142548 11 C -0.529583 12 H 0.173323 13 H 0.173591 14 C -0.101571 15 H 0.147424 16 H 0.151141 17 O -0.645417 18 S 1.191512 19 O -0.621881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081218 2 C 0.191527 3 C -0.141869 4 C 0.064221 5 C -0.055438 6 C 0.084236 11 C -0.182668 14 C 0.196995 17 O -0.645417 18 S 1.191512 19 O -0.621881 APT charges: 1 1 C -0.243001 2 C 0.191527 3 C -0.141869 4 C -0.079299 5 C -0.209039 6 C -0.058312 7 H 0.161784 8 H 0.143519 9 H 0.153601 10 H 0.142548 11 C -0.529583 12 H 0.173323 13 H 0.173591 14 C -0.101571 15 H 0.147424 16 H 0.151141 17 O -0.645417 18 S 1.191512 19 O -0.621881 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081218 2 C 0.191527 3 C -0.141869 4 C 0.064221 5 C -0.055438 6 C 0.084236 11 C -0.182668 14 C 0.196995 17 O -0.645417 18 S 1.191512 19 O -0.621881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3974 Z= 2.4954 Tot= 2.8927 N-N= 3.410621226805D+02 E-N=-6.107042669248D+02 KE=-3.438855352092D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.466 5.277 124.269 19.031 1.581 50.905 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002911 0.000001211 0.000002895 2 6 -0.000014420 0.000005505 -0.000005563 3 6 -0.000000355 -0.000006438 -0.000001254 4 6 0.000003047 -0.000002382 -0.000001243 5 6 -0.000001289 -0.000001352 0.000001517 6 6 -0.000002305 0.000001971 -0.000001673 7 1 0.000000002 0.000000145 0.000000169 8 1 0.000000155 0.000000069 -0.000000131 9 1 -0.000000206 -0.000000013 0.000000165 10 1 0.000000299 -0.000000140 -0.000000677 11 6 0.000006610 -0.000002570 0.000002052 12 1 0.000002286 0.000001503 -0.000001846 13 1 -0.000000127 -0.000001012 0.000001143 14 6 -0.000003818 0.000011350 0.000002193 15 1 -0.000002138 -0.000000226 0.000000824 16 1 0.000001716 0.000000497 0.000004303 17 8 -0.000002109 0.000005657 0.000000079 18 16 0.000009956 -0.000011915 -0.000002098 19 8 -0.000000215 -0.000001859 -0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014420 RMS 0.000003962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468591 -1.391629 0.562118 2 6 0 -0.531072 -0.325697 0.897345 3 6 0 -0.802575 1.003943 0.370016 4 6 0 -1.974771 1.182691 -0.477520 5 6 0 -2.819918 0.158132 -0.745822 6 6 0 -2.557515 -1.160449 -0.211011 7 1 0 -1.256277 -2.383579 0.959635 8 1 0 -2.148992 2.180974 -0.879830 9 1 0 -3.703277 0.290370 -1.366620 10 1 0 -3.261224 -1.956372 -0.455458 11 6 0 0.648325 -0.611589 1.552537 12 1 0 1.201768 0.136690 2.108579 13 1 0 0.876586 -1.618874 1.878144 14 6 0 0.104728 2.022285 0.532847 15 1 0 0.039649 2.945252 -0.031305 16 1 0 0.842643 2.051407 1.328184 17 8 0 1.709930 1.146758 -0.421528 18 16 0 2.019337 -0.269523 -0.262562 19 8 0 1.773762 -1.370190 -1.137749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458606 0.000000 3 C 2.493841 1.455930 0.000000 4 C 2.822090 2.499951 1.457503 0.000000 5 C 2.436915 2.858829 2.455639 1.354983 0.000000 6 C 1.355333 2.455959 2.846401 2.429181 1.446905 7 H 1.089523 2.182815 3.468256 3.911512 3.437128 8 H 3.912244 3.472667 2.181824 1.090310 2.135413 9 H 3.397496 3.945626 3.455310 2.138800 1.087750 10 H 2.137272 3.455852 3.935712 3.392516 2.179493 11 C 2.463884 1.379125 2.472531 3.771102 4.231268 12 H 3.443561 2.164167 2.791437 4.227580 4.931736 13 H 2.698781 2.148436 3.460231 4.639845 4.868993 14 C 3.759122 2.459699 1.373584 2.459691 3.696433 15 H 4.629846 3.447784 2.153853 2.713600 4.056563 16 H 4.217008 2.779089 2.173018 3.457319 4.615229 17 O 4.184969 2.988251 2.638110 3.685303 4.647804 18 S 3.755644 2.802343 3.159914 4.255354 4.882092 19 O 3.660991 3.247281 3.814102 4.583078 4.857085 6 7 8 9 10 6 C 0.000000 7 H 2.135340 0.000000 8 H 3.432100 5.001571 0.000000 9 H 2.180156 4.306887 2.495425 0.000000 10 H 1.090163 2.490945 4.305204 2.464443 0.000000 11 C 3.699832 2.668143 4.641099 5.317090 4.596201 12 H 4.603832 3.703216 4.933283 6.013326 5.556392 13 H 4.045710 2.444900 5.585642 5.928647 4.762466 14 C 4.215525 4.630995 2.664600 4.594389 5.304347 15 H 4.861516 5.572954 2.468657 4.779222 5.924660 16 H 4.924044 4.920405 3.720483 5.570333 6.007112 17 O 4.855781 4.813447 4.021309 5.561422 5.860286 18 S 4.663044 4.085663 4.874518 5.854976 5.546801 19 O 4.434275 3.821925 5.297668 5.727810 5.114706 11 12 13 14 15 11 C 0.000000 12 H 1.084160 0.000000 13 H 1.082934 1.800236 0.000000 14 C 2.876206 2.691077 3.957730 0.000000 15 H 3.940832 3.717209 5.017739 1.083684 0.000000 16 H 2.679486 2.098602 3.711411 1.085323 1.814377 17 O 2.848811 2.771265 3.692111 2.062536 2.485295 18 S 2.300276 2.540814 2.776554 3.090435 3.782515 19 O 3.013257 3.624432 3.156324 4.133455 4.780628 16 17 18 19 16 H 0.000000 17 O 2.152225 0.000000 18 S 3.049885 1.458374 0.000000 19 O 4.319159 2.617647 1.427490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663186 0.8141269 0.6909764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4279521536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -1.028418 -2.631784 1.060568 Rot= 1.000000 0.000027 -0.000017 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) = -0.557880007148E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203667 0.000173688 0.000192574 2 6 -0.000365273 0.000152676 -0.000568487 3 6 -0.000159178 -0.000778623 -0.000286933 4 6 0.000410608 0.000041023 0.000197485 5 6 -0.000027366 -0.000191495 0.000127677 6 6 -0.000149649 0.000237579 -0.000063188 7 1 0.000001986 0.000008387 0.000005168 8 1 0.000023141 -0.000003685 0.000007063 9 1 0.000003076 0.000014407 0.000013957 10 1 0.000001907 0.000005406 0.000006947 11 6 0.001603854 0.000010640 -0.001414183 12 1 -0.000094714 -0.000087652 0.000041357 13 1 0.000040458 -0.000009525 -0.000071620 14 6 0.002400429 -0.000857194 -0.001277596 15 1 0.000154656 -0.000120147 -0.000118279 16 1 -0.000185747 0.000064341 0.000011075 17 8 -0.002411164 0.001279498 0.001136025 18 16 -0.001189646 -0.000238428 0.001937219 19 8 -0.000261044 0.000299105 0.000123740 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411164 RMS 0.000708428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 1 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 0.26580 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467874 -1.390414 0.563105 2 6 0 -0.531607 -0.325229 0.893894 3 6 0 -0.801472 0.999705 0.367818 4 6 0 -1.972219 1.182450 -0.476441 5 6 0 -2.819827 0.157660 -0.744808 6 6 0 -2.558113 -1.159122 -0.210946 7 1 0 -1.256132 -2.382454 0.960452 8 1 0 -2.146569 2.180697 -0.878585 9 1 0 -3.703219 0.292138 -1.364957 10 1 0 -3.261187 -1.955949 -0.454509 11 6 0 0.659946 -0.611584 1.538993 12 1 0 1.198713 0.134443 2.113136 13 1 0 0.883443 -1.619582 1.866553 14 6 0 0.122314 2.013224 0.521138 15 1 0 0.061431 2.932058 -0.050987 16 1 0 0.838336 2.052845 1.337117 17 8 0 1.694246 1.152878 -0.413720 18 16 0 2.015098 -0.269159 -0.256039 19 8 0 1.772001 -1.368052 -1.136946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456240 0.000000 3 C 2.488955 1.450874 0.000000 4 C 2.820398 2.495251 1.454929 0.000000 5 C 2.436174 2.855604 2.453718 1.356707 0.000000 6 C 1.356935 2.454135 2.842761 2.428316 1.444790 7 H 1.089433 2.182095 3.463659 3.909729 3.435875 8 H 3.910489 3.468350 2.181180 1.090236 2.136317 9 H 3.397819 3.942420 3.453013 2.139738 1.087681 10 H 2.138069 3.453700 3.932215 3.392855 2.178627 11 C 2.467094 1.384901 2.470556 3.769459 4.232765 12 H 3.440708 2.166070 2.792052 4.225996 4.931232 13 H 2.698182 2.150298 3.456272 4.636358 4.867444 14 C 3.757021 2.456608 1.379894 2.464227 3.701611 15 H 4.625975 3.443024 2.157310 2.716223 4.059596 16 H 4.215890 2.780005 2.176607 3.456270 4.616091 17 O 4.173910 2.974740 2.619709 3.667121 4.634322 18 S 3.749574 2.794853 3.151553 4.249052 4.878276 19 O 3.658889 3.243209 3.807014 4.578265 4.854530 6 7 8 9 10 6 C 0.000000 7 H 2.136322 0.000000 8 H 3.430671 4.999728 0.000000 9 H 2.179258 4.306879 2.495270 0.000000 10 H 1.090215 2.490837 4.305120 2.465401 0.000000 11 C 3.703781 2.672461 4.638754 5.318538 4.599636 12 H 4.603088 3.699962 4.932389 6.012565 5.554570 13 H 4.046275 2.445562 5.582014 5.927462 4.762188 14 C 4.217157 4.627645 2.671161 4.599368 5.306062 15 H 4.860592 5.568035 2.474818 4.782079 5.924123 16 H 4.924338 4.919406 3.719589 5.570190 6.007199 17 O 4.844484 4.805378 4.003046 5.547825 5.850025 18 S 4.659220 4.080051 4.869172 5.851829 5.542908 19 O 4.432947 3.820691 5.292973 5.725929 5.113152 11 12 13 14 15 11 C 0.000000 12 H 1.084650 0.000000 13 H 1.083193 1.799112 0.000000 14 C 2.866129 2.687548 3.948005 0.000000 15 H 3.929841 3.715305 5.007004 1.084108 0.000000 16 H 2.678014 2.100558 3.710668 1.086315 1.817534 17 O 2.827754 2.769072 3.680161 2.021169 2.441954 18 S 2.275046 2.538183 2.758565 3.065275 3.755882 19 O 2.994923 3.626181 3.142262 4.111416 4.753557 16 17 18 19 16 H 0.000000 17 O 2.146614 0.000000 18 S 3.051986 1.466288 0.000000 19 O 4.323801 2.623774 1.429216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6747720 0.8173055 0.6929295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7717962304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000251 -0.000131 -0.000137 Rot= 1.000000 0.000023 -0.000006 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) = -0.619543677448E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000475157 0.000436635 0.000471973 2 6 -0.000902007 0.000330363 -0.001340379 3 6 -0.000445755 -0.001834827 -0.000694623 4 6 0.000940499 0.000116475 0.000533906 5 6 -0.000084618 -0.000493751 0.000296889 6 6 -0.000372328 0.000562022 -0.000180759 7 1 0.000005878 0.000019575 0.000010253 8 1 0.000048608 -0.000008526 0.000020291 9 1 0.000007501 0.000031596 0.000025223 10 1 0.000008151 0.000009681 0.000012032 11 6 0.003841460 0.000099378 -0.003391789 12 1 -0.000236864 -0.000205884 0.000096996 13 1 0.000088907 -0.000010294 -0.000163418 14 6 0.005948646 -0.002192226 -0.003104557 15 1 0.000358922 -0.000245418 -0.000284280 16 1 -0.000459024 0.000149606 0.000001702 17 8 -0.005857181 0.003277321 0.002837391 18 16 -0.002745733 -0.000671257 0.004575072 19 8 -0.000620219 0.000629531 0.000278075 ------------------------------------------------------------------- Cartesian Forces: Max 0.005948646 RMS 0.001722124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 2 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 0.53124 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467045 -1.389055 0.564242 2 6 0 -0.532947 -0.324519 0.890240 3 6 0 -0.801181 0.995042 0.365722 4 6 0 -1.969759 1.182330 -0.474986 5 6 0 -2.819872 0.156793 -0.743827 6 6 0 -2.558886 -1.157674 -0.211132 7 1 0 -1.255842 -2.381311 0.961046 8 1 0 -2.144378 2.180350 -0.877319 9 1 0 -3.702984 0.293734 -1.363721 10 1 0 -3.260917 -1.955735 -0.453880 11 6 0 0.671697 -0.611274 1.525960 12 1 0 1.193869 0.131767 2.119607 13 1 0 0.888768 -1.619927 1.856792 14 6 0 0.140718 2.004176 0.509450 15 1 0 0.080950 2.919863 -0.068609 16 1 0 0.831707 2.056221 1.347130 17 8 0 1.678799 1.160268 -0.405935 18 16 0 2.011305 -0.269293 -0.249861 19 8 0 1.770310 -1.366437 -1.136309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453289 0.000000 3 C 2.483285 1.445099 0.000000 4 C 2.818642 2.489752 1.451703 0.000000 5 C 2.435330 2.851642 2.451300 1.358931 0.000000 6 C 1.358992 2.451856 2.838393 2.427409 1.442118 7 H 1.089326 2.181280 3.458452 3.907865 3.434349 8 H 3.908648 3.463429 2.180432 1.090141 2.137498 9 H 3.398271 3.938491 3.450111 2.140916 1.087616 10 H 2.139083 3.450992 3.927994 3.393374 2.177468 11 C 2.470639 1.391954 2.468962 3.768036 4.234727 12 H 3.436934 2.168279 2.793131 4.224233 4.930517 13 H 2.697006 2.152575 3.452142 4.632604 4.865590 14 C 3.755252 2.453904 1.387870 2.469546 3.707913 15 H 4.622073 3.438354 2.161420 2.718376 4.062664 16 H 4.215103 2.781897 2.180730 3.454273 4.616703 17 O 4.163727 2.962513 2.602510 3.649278 4.621598 18 S 3.743734 2.788565 3.144450 4.243438 4.875020 19 O 3.656891 3.239983 3.800691 4.574023 4.852221 6 7 8 9 10 6 C 0.000000 7 H 2.137571 0.000000 8 H 3.428999 4.997783 0.000000 9 H 2.178075 4.306845 2.495027 0.000000 10 H 1.090264 2.490674 4.305016 2.466444 0.000000 11 C 3.708464 2.677230 4.636722 5.320444 4.603563 12 H 4.601975 3.695796 4.931749 6.011570 5.552082 13 H 4.046765 2.445694 5.578301 5.926043 4.761498 14 C 4.219526 4.624588 2.678774 4.605261 5.308486 15 H 4.859564 5.563241 2.480519 4.784561 5.923510 16 H 4.924776 4.919208 3.717615 5.569424 6.007412 17 O 4.834127 4.798285 3.984903 5.534602 5.840597 18 S 4.655896 4.074452 4.864582 5.848998 5.539136 19 O 4.431871 3.819223 5.288815 5.724057 5.111382 11 12 13 14 15 11 C 0.000000 12 H 1.084984 0.000000 13 H 1.083490 1.797384 0.000000 14 C 2.855837 2.684706 3.938151 0.000000 15 H 3.919255 3.714883 4.996943 1.084531 0.000000 16 H 2.678266 2.105090 3.711748 1.087143 1.820393 17 O 2.807995 2.769717 3.670636 1.978839 2.400643 18 S 2.250564 2.538391 2.742679 3.040446 3.732271 19 O 2.977398 3.630136 3.130500 4.089636 4.729302 16 17 18 19 16 H 0.000000 17 O 2.143252 0.000000 18 S 3.057752 1.475996 0.000000 19 O 4.331631 2.631741 1.430941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6826099 0.8202555 0.6946873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0840128940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000172 -0.000104 -0.000072 Rot= 1.000000 0.000018 0.000007 0.000029 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) = -0.744330595103E-02 A.U. after 16 cycles NFock= 15 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000728426 0.000796361 0.000800668 2 6 -0.001445771 0.000445480 -0.002225451 3 6 -0.000635747 -0.002970107 -0.001226143 4 6 0.001505871 0.000158891 0.000996634 5 6 -0.000151304 -0.000833096 0.000514287 6 6 -0.000634237 0.000933014 -0.000311370 7 1 0.000014030 0.000036834 0.000014001 8 1 0.000077799 -0.000014948 0.000041154 9 1 0.000013867 0.000052413 0.000030258 10 1 0.000020879 0.000009003 0.000012525 11 6 0.006600514 0.000275319 -0.006160359 12 1 -0.000377596 -0.000288337 0.000196643 13 1 0.000148070 -0.000001129 -0.000292381 14 6 0.010599701 -0.004278595 -0.005709548 15 1 0.000629119 -0.000378337 -0.000540548 16 1 -0.000705187 0.000236651 0.000086737 17 8 -0.010583509 0.006145393 0.005262816 18 16 -0.004683956 -0.001227687 0.008100715 19 8 -0.001120968 0.000902875 0.000409362 ------------------------------------------------------------------- Cartesian Forces: Max 0.010599701 RMS 0.003080284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 3 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 0.79669 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466121 -1.387620 0.565507 2 6 0 -0.534858 -0.323773 0.886441 3 6 0 -0.801460 0.990142 0.363584 4 6 0 -1.967353 1.182340 -0.473265 5 6 0 -2.820025 0.155625 -0.742864 6 6 0 -2.559815 -1.156137 -0.211501 7 1 0 -1.255486 -2.380224 0.961444 8 1 0 -2.142418 2.179967 -0.876094 9 1 0 -3.702604 0.295162 -1.362856 10 1 0 -3.260469 -1.955682 -0.453525 11 6 0 0.683496 -0.610787 1.513437 12 1 0 1.188008 0.128849 2.126780 13 1 0 0.893027 -1.619993 1.848525 14 6 0 0.159750 1.995227 0.497810 15 1 0 0.098302 2.908973 -0.084162 16 1 0 0.823613 2.060765 1.357180 17 8 0 1.663476 1.168633 -0.398154 18 16 0 2.007863 -0.269818 -0.243945 19 8 0 1.768659 -1.365198 -1.135782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449835 0.000000 3 C 2.477155 1.439037 0.000000 4 C 2.816909 2.483791 1.447951 0.000000 5 C 2.434440 2.847182 2.448520 1.361571 0.000000 6 C 1.361430 2.449236 2.833558 2.426522 1.439020 7 H 1.089218 2.180349 3.452962 3.906022 3.432635 8 H 3.906824 3.458250 2.179599 1.090036 2.138893 9 H 3.398852 3.934086 3.446770 2.142324 1.087569 10 H 2.140281 3.447838 3.923298 3.394071 2.176080 11 C 2.474448 1.399960 2.467839 3.766867 4.237091 12 H 3.432441 2.170616 2.794400 4.222130 4.929493 13 H 2.695499 2.155145 3.448064 4.628775 4.863628 14 C 3.753891 2.451790 1.397190 2.475549 3.715167 15 H 4.618463 3.434182 2.166093 2.720219 4.065888 16 H 4.214379 2.784432 2.185024 3.451326 4.616908 17 O 4.154209 2.951293 2.586120 3.631632 4.609424 18 S 3.738083 2.783184 3.138293 4.238359 4.872209 19 O 3.654955 3.237305 3.794897 4.570194 4.850084 6 7 8 9 10 6 C 0.000000 7 H 2.139033 0.000000 8 H 3.427171 4.995852 0.000000 9 H 2.176662 4.306791 2.494716 0.000000 10 H 1.090304 2.490447 4.304904 2.467522 0.000000 11 C 3.713742 2.682398 4.635079 5.322751 4.607878 12 H 4.600535 3.691087 4.931133 6.010266 5.549071 13 H 4.047344 2.445604 5.574691 5.924577 4.760636 14 C 4.222589 4.621950 2.687326 4.611949 5.311555 15 H 4.858695 5.558924 2.485846 4.786851 5.923059 16 H 4.925120 4.919517 3.714709 5.567997 6.007514 17 O 4.824478 4.791997 3.966870 5.521631 5.831779 18 S 4.652988 4.068934 4.860647 5.846417 5.535466 19 O 4.430993 3.817603 5.285089 5.722157 5.109431 11 12 13 14 15 11 C 0.000000 12 H 1.085257 0.000000 13 H 1.083829 1.795240 0.000000 14 C 2.845543 2.682205 3.928351 0.000000 15 H 3.909409 3.715482 4.987825 1.085080 0.000000 16 H 2.679784 2.111248 3.714057 1.087899 1.822909 17 O 2.789422 2.771734 3.663003 1.935769 2.361598 18 S 2.226791 2.539967 2.728418 3.015982 3.711692 19 O 2.960588 3.635058 3.120536 4.068129 4.707923 16 17 18 19 16 H 0.000000 17 O 2.140670 0.000000 18 S 3.065561 1.487118 0.000000 19 O 4.341106 2.641109 1.432638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6899004 0.8230259 0.6962790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3718211553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000113 -0.000080 -0.000035 Rot= 1.000000 0.000014 0.000015 0.000023 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) = -0.951107521178E-02 A.U. after 16 cycles NFock= 15 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001027161 0.001241092 0.001228456 2 6 -0.002142090 0.000484454 -0.003288425 3 6 -0.000912027 -0.004262013 -0.001927706 4 6 0.002143998 0.000236636 0.001627583 5 6 -0.000247345 -0.001310711 0.000787347 6 6 -0.000991113 0.001403592 -0.000500761 7 1 0.000024840 0.000057856 0.000014658 8 1 0.000115230 -0.000025004 0.000066131 9 1 0.000027006 0.000078901 0.000029969 10 1 0.000041351 0.000004804 0.000009207 11 6 0.009869180 0.000513351 -0.009500773 12 1 -0.000540855 -0.000358001 0.000369697 13 1 0.000207577 0.000008191 -0.000434783 14 6 0.016404062 -0.006930134 -0.009028597 15 1 0.000926325 -0.000548022 -0.000812578 16 1 -0.000983957 0.000382840 0.000265543 17 8 -0.016438548 0.010154169 0.008259725 18 16 -0.006786355 -0.002227487 0.012311358 19 8 -0.001744441 0.001095485 0.000523949 ------------------------------------------------------------------- Cartesian Forces: Max 0.016438548 RMS 0.004765386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 4 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 1.06229 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465121 -1.386150 0.566881 2 6 0 -0.537148 -0.323147 0.882571 3 6 0 -0.802148 0.985185 0.361336 4 6 0 -1.964988 1.182478 -0.471342 5 6 0 -2.820261 0.154220 -0.741904 6 6 0 -2.560883 -1.154531 -0.212002 7 1 0 -1.255118 -2.379228 0.961683 8 1 0 -2.140626 2.179566 -0.874957 9 1 0 -3.702106 0.296468 -1.362291 10 1 0 -3.259889 -1.955745 -0.453368 11 6 0 0.695223 -0.610202 1.501402 12 1 0 1.181498 0.125727 2.134225 13 1 0 0.896550 -1.619907 1.841314 14 6 0 0.179251 1.986355 0.486217 15 1 0 0.113740 2.899281 -0.097886 16 1 0 0.814306 2.066249 1.366911 17 8 0 1.648244 1.177838 -0.390411 18 16 0 2.004722 -0.270672 -0.238233 19 8 0 1.767027 -1.364246 -1.135339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445950 0.000000 3 C 2.470832 1.433054 0.000000 4 C 2.815249 2.477643 1.443771 0.000000 5 C 2.433529 2.842430 2.445490 1.364555 0.000000 6 C 1.364185 2.446384 2.828471 2.425688 1.435585 7 H 1.089116 2.179269 3.447445 3.904258 3.430779 8 H 3.905065 3.453059 2.178643 1.089925 2.140475 9 H 3.399561 3.929414 3.443105 2.143917 1.087550 10 H 2.141621 3.444334 3.918329 3.394928 2.174507 11 C 2.478409 1.408578 2.467211 3.765919 4.239740 12 H 3.427380 2.172986 2.795829 4.219725 4.928185 13 H 2.693754 2.157838 3.444186 4.624948 4.861608 14 C 3.752900 2.450331 1.407510 2.482116 3.723181 15 H 4.615153 3.430596 2.171059 2.721762 4.069211 16 H 4.213655 2.787512 2.189248 3.447420 4.616604 17 O 4.145296 2.940982 2.570342 3.614141 4.597703 18 S 3.732600 2.778499 3.132919 4.233743 4.869772 19 O 3.653055 3.234976 3.789528 4.566687 4.848066 6 7 8 9 10 6 C 0.000000 7 H 2.140664 0.000000 8 H 3.425249 4.993994 0.000000 9 H 2.175076 4.306734 2.494348 0.000000 10 H 1.090326 2.490144 4.304798 2.468636 0.000000 11 C 3.719446 2.687859 4.633781 5.325345 4.612432 12 H 4.598833 3.686022 4.930511 6.008691 5.545637 13 H 4.048028 2.445403 5.571226 5.923109 4.759658 14 C 4.226230 4.619719 2.696656 4.619268 5.315136 15 H 4.857986 5.555099 2.490781 4.788949 5.922754 16 H 4.925271 4.920264 3.710853 5.565846 6.007405 17 O 4.815447 4.786480 3.948895 5.508866 5.823494 18 S 4.650446 4.063541 4.857261 5.844060 5.531897 19 O 4.430275 3.815895 5.281681 5.720218 5.107332 11 12 13 14 15 11 C 0.000000 12 H 1.085596 0.000000 13 H 1.084241 1.792827 0.000000 14 C 2.835302 2.679994 3.918665 0.000000 15 H 3.900297 3.716858 4.979593 1.085772 0.000000 16 H 2.682472 2.118780 3.717468 1.088715 1.824929 17 O 2.772055 2.774630 3.656914 1.892119 2.324573 18 S 2.203723 2.542319 2.715326 2.991879 3.693794 19 O 2.944444 3.640455 3.111842 4.046851 4.689065 16 17 18 19 16 H 0.000000 17 O 2.138435 0.000000 18 S 3.074862 1.499472 0.000000 19 O 4.351693 2.651645 1.434295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6966776 0.8256451 0.6977233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6395409434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000067 -0.000061 -0.000012 Rot= 1.000000 0.000010 0.000021 0.000017 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) = -0.125398369385E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001346820 0.001708098 0.001726996 2 6 -0.002876375 0.000328281 -0.004411950 3 6 -0.001211291 -0.005498864 -0.002808699 4 6 0.002798056 0.000370834 0.002368693 5 6 -0.000370148 -0.001878238 0.001100704 6 6 -0.001427236 0.001925109 -0.000721391 7 1 0.000033897 0.000077969 0.000011948 8 1 0.000155881 -0.000036646 0.000091355 9 1 0.000046860 0.000108695 0.000023937 10 1 0.000067053 -0.000003532 0.000002329 11 6 0.013316884 0.000775173 -0.013055561 12 1 -0.000714981 -0.000433506 0.000554552 13 1 0.000273498 0.000013884 -0.000588821 14 6 0.022893880 -0.009939162 -0.012756885 15 1 0.001218778 -0.000732941 -0.001062866 16 1 -0.001301718 0.000570645 0.000448139 17 8 -0.022936851 0.015019887 0.011562455 18 16 -0.008860666 -0.003612676 0.016878403 19 8 -0.002452341 0.001236990 0.000636662 ------------------------------------------------------------------- Cartesian Forces: Max 0.022936851 RMS 0.006636628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 5 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.32796 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464079 -1.384686 0.568337 2 6 0 -0.539587 -0.322789 0.878716 3 6 0 -0.803042 0.980380 0.358918 4 6 0 -1.962676 1.182736 -0.469282 5 6 0 -2.820556 0.152661 -0.740934 6 6 0 -2.562066 -1.152890 -0.212578 7 1 0 -1.254789 -2.378344 0.961810 8 1 0 -2.138956 2.179170 -0.873914 9 1 0 -3.701515 0.297700 -1.361958 10 1 0 -3.259216 -1.955894 -0.453348 11 6 0 0.706764 -0.609579 1.489768 12 1 0 1.174745 0.122427 2.141440 13 1 0 0.899695 -1.619776 1.834686 14 6 0 0.199072 1.977466 0.474631 15 1 0 0.127637 2.890554 -0.110087 16 1 0 0.804124 2.072367 1.375831 17 8 0 1.633049 1.187736 -0.382701 18 16 0 2.001812 -0.271782 -0.232650 19 8 0 1.765389 -1.363476 -1.134943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441751 0.000000 3 C 2.464622 1.427532 0.000000 4 C 2.813699 2.471616 1.439310 0.000000 5 C 2.432623 2.837629 2.442366 1.367774 0.000000 6 C 1.367162 2.443443 2.823404 2.424936 1.431936 7 H 1.089027 2.178009 3.442177 3.902617 3.428841 8 H 3.903411 3.448115 2.177530 1.089809 2.142195 9 H 3.400379 3.924719 3.439275 2.145629 1.087565 10 H 2.143044 3.440612 3.913345 3.395919 2.172817 11 C 2.482416 1.417400 2.467044 3.765126 4.242526 12 H 3.421905 2.175229 2.797340 4.217053 4.926603 13 H 2.691902 2.160460 3.440642 4.621202 4.859591 14 C 3.752188 2.449505 1.418380 2.489120 3.731710 15 H 4.612103 3.427608 2.175981 2.723063 4.072575 16 H 4.212838 2.790959 2.193064 3.442538 4.615654 17 O 4.136910 2.931417 2.554904 3.596771 4.586317 18 S 3.727269 2.774247 3.128109 4.229513 4.867621 19 O 3.651174 3.232764 3.784457 4.563416 4.846112 6 7 8 9 10 6 C 0.000000 7 H 2.142405 0.000000 8 H 3.423304 4.992251 0.000000 9 H 2.173391 4.306690 2.493935 0.000000 10 H 1.090323 2.489752 4.304720 2.469794 0.000000 11 C 3.725375 2.693503 4.632735 5.328079 4.617063 12 H 4.596911 3.680763 4.929824 6.006865 5.541873 13 H 4.048835 2.445228 5.567936 5.921688 4.758637 14 C 4.230280 4.617806 2.706590 4.627013 5.319043 15 H 4.857411 5.551698 2.495384 4.790875 5.922555 16 H 4.925095 4.921317 3.706006 5.562887 6.006956 17 O 4.806918 4.781657 3.930935 5.496243 5.815639 18 S 4.648197 4.058299 4.854312 5.841882 5.528414 19 O 4.429668 3.814158 5.278483 5.718224 5.105113 11 12 13 14 15 11 C 0.000000 12 H 1.086054 0.000000 13 H 1.084753 1.790257 0.000000 14 C 2.825076 2.677940 3.909063 0.000000 15 H 3.891767 3.718647 4.972051 1.086613 0.000000 16 H 2.686130 2.127389 3.721774 1.089613 1.826203 17 O 2.755809 2.777807 3.651950 1.847968 2.289142 18 S 2.181279 2.544748 2.702892 2.968036 3.678032 19 O 2.928849 3.645744 3.103838 4.025665 4.672187 16 17 18 19 16 H 0.000000 17 O 2.135913 0.000000 18 S 3.084915 1.512843 0.000000 19 O 4.362686 2.663093 1.435906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7030351 0.8281531 0.6990477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8940376798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000035 -0.000047 -0.000006 Rot= 1.000000 0.000008 0.000024 0.000012 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) = -0.165647828019E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001617517 0.002103916 0.002223527 2 6 -0.003405674 -0.000102221 -0.005414362 3 6 -0.001352142 -0.006393445 -0.003816442 4 6 0.003363536 0.000551322 0.003104475 5 6 -0.000498385 -0.002410814 0.001424746 6 6 -0.001879815 0.002402099 -0.000910085 7 1 0.000035476 0.000091988 0.000007813 8 1 0.000193191 -0.000046171 0.000113725 9 1 0.000071168 0.000139325 0.000014822 10 1 0.000092855 -0.000015090 -0.000006070 11 6 0.016426358 0.000997342 -0.016419270 12 1 -0.000859308 -0.000506246 0.000694612 13 1 0.000354551 0.000011890 -0.000755551 14 6 0.029185920 -0.013028495 -0.016464825 15 1 0.001471100 -0.000902075 -0.001268068 16 1 -0.001604854 0.000763497 0.000581824 17 8 -0.029290591 0.020080410 0.014760713 18 16 -0.010736127 -0.005125632 0.021365445 19 8 -0.003184776 0.001388402 0.000762972 ------------------------------------------------------------------- Cartesian Forces: Max 0.029290591 RMS 0.008463321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 6 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.59367 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463043 -1.383267 0.569846 2 6 0 -0.541946 -0.322803 0.874942 3 6 0 -0.803919 0.975900 0.356284 4 6 0 -1.960437 1.183095 -0.467139 5 6 0 -2.820886 0.151040 -0.739941 6 6 0 -2.563330 -1.151255 -0.213173 7 1 0 -1.254546 -2.377581 0.961873 8 1 0 -2.137378 2.178803 -0.872944 9 1 0 -3.700853 0.298903 -1.361783 10 1 0 -3.258487 -1.956105 -0.453411 11 6 0 0.718028 -0.608960 1.478404 12 1 0 1.168113 0.118998 2.148015 13 1 0 0.902799 -1.619679 1.828200 14 6 0 0.219062 1.968436 0.462998 15 1 0 0.140375 2.882519 -0.121109 16 1 0 0.793418 2.078826 1.383605 17 8 0 1.617845 1.198169 -0.375012 18 16 0 1.999053 -0.273066 -0.227108 19 8 0 1.763719 -1.362784 -1.134559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437389 0.000000 3 C 2.458805 1.422767 0.000000 4 C 2.812286 2.465974 1.434744 0.000000 5 C 2.431744 2.833010 2.439316 1.371106 0.000000 6 C 1.370248 2.440558 2.818616 2.424287 1.428213 7 H 1.088952 2.176573 3.437388 3.901124 3.426881 8 H 3.901886 3.443623 2.176256 1.089688 2.143991 9 H 3.401276 3.920224 3.435449 2.147378 1.087609 10 H 2.144485 3.436829 3.908601 3.397013 2.171095 11 C 2.486383 1.426038 2.467237 3.764409 4.245299 12 H 3.416197 2.177201 2.798837 4.214162 4.924777 13 H 2.690085 2.162840 3.437507 4.617602 4.857636 14 C 3.751641 2.449205 1.429337 2.496424 3.740491 15 H 4.609263 3.425167 2.180548 2.724186 4.075905 16 H 4.211877 2.794594 2.196205 3.436758 4.614000 17 O 4.128975 2.922402 2.539514 3.579499 4.575148 18 S 3.722068 2.770137 3.123606 4.225587 4.865663 19 O 3.649303 3.230440 3.779526 4.560295 4.844171 6 7 8 9 10 6 C 0.000000 7 H 2.144184 0.000000 8 H 3.421406 4.990649 0.000000 9 H 2.171686 4.306665 2.493480 0.000000 10 H 1.090294 2.489266 4.304690 2.471010 0.000000 11 C 3.731331 2.699236 4.631825 5.330796 4.621621 12 H 4.594825 3.675475 4.929022 6.004821 5.537892 13 H 4.049775 2.445215 5.564829 5.920352 4.757650 14 C 4.234547 4.616087 2.716947 4.634965 5.323079 15 H 4.856936 5.548631 2.499726 4.792638 5.922412 16 H 4.924518 4.922558 3.700212 5.559115 6.006099 17 O 4.798771 4.777434 3.912962 5.483698 5.808114 18 S 4.646155 4.053217 4.851683 5.839826 5.524994 19 O 4.429115 3.812449 5.275399 5.716151 5.102798 11 12 13 14 15 11 C 0.000000 12 H 1.086682 0.000000 13 H 1.085381 1.787644 0.000000 14 C 2.814780 2.675893 3.899467 0.000000 15 H 3.883626 3.720513 4.964966 1.087622 0.000000 16 H 2.690513 2.136737 3.726737 1.090682 1.826623 17 O 2.740535 2.780743 3.647698 1.803376 2.254865 18 S 2.159310 2.546642 2.690620 2.944307 3.663828 19 O 2.913640 3.650441 3.095985 4.004395 4.656707 16 17 18 19 16 H 0.000000 17 O 2.132596 0.000000 18 S 3.095051 1.526999 0.000000 19 O 4.373478 2.675195 1.437475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7090993 0.8305942 0.7002845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1427638892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000018 -0.000039 -0.000015 Rot= 1.000000 0.000007 0.000024 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) = -0.214911010315E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001771824 0.002348385 0.002640338 2 6 -0.003532540 -0.000780027 -0.006163908 3 6 -0.001169861 -0.006776026 -0.004855503 4 6 0.003751636 0.000748637 0.003717019 5 6 -0.000606613 -0.002780558 0.001729671 6 6 -0.002275928 0.002746400 -0.001005313 7 1 0.000025719 0.000096365 0.000005537 8 1 0.000221590 -0.000049929 0.000132084 9 1 0.000095930 0.000168682 0.000006725 10 1 0.000113283 -0.000027595 -0.000013025 11 6 0.018775453 0.001131504 -0.019249170 12 1 -0.000943215 -0.000573194 0.000742680 13 1 0.000454682 0.000001253 -0.000931554 14 6 0.034380992 -0.015870663 -0.019681431 15 1 0.001654700 -0.001032035 -0.001412868 16 1 -0.001849003 0.000917434 0.000606015 17 8 -0.034677261 0.024581295 0.017433212 18 16 -0.012311069 -0.006468988 0.025380547 19 8 -0.003880319 0.001619062 0.000918943 ------------------------------------------------------------------- Cartesian Forces: Max 0.034677261 RMS 0.010014582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 7 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85939 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462057 -1.381929 0.571382 2 6 0 -0.544038 -0.323233 0.871273 3 6 0 -0.804581 0.971845 0.353403 4 6 0 -1.958292 1.183538 -0.464958 5 6 0 -2.821235 0.149441 -0.738913 6 6 0 -2.564650 -1.149660 -0.213734 7 1 0 -1.254434 -2.376942 0.961917 8 1 0 -2.135871 2.178487 -0.872013 9 1 0 -3.700136 0.300118 -1.361701 10 1 0 -3.257738 -1.956359 -0.453511 11 6 0 0.728974 -0.608379 1.467164 12 1 0 1.161874 0.115462 2.153650 13 1 0 0.906130 -1.619672 1.821503 14 6 0 0.239082 1.959166 0.451275 15 1 0 0.152237 2.874959 -0.131254 16 1 0 0.782504 2.085359 1.389952 17 8 0 1.602611 1.208996 -0.367341 18 16 0 1.996366 -0.274456 -0.221518 19 8 0 1.761991 -1.362074 -1.134155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433015 0.000000 3 C 2.453577 1.418908 0.000000 4 C 2.811026 2.460891 1.430236 0.000000 5 C 2.430912 2.828736 2.436472 1.374438 0.000000 6 C 1.373342 2.437846 2.814297 2.423757 1.424540 7 H 1.088888 2.174995 3.433225 3.899796 3.424952 8 H 3.900509 3.439706 2.174847 1.089565 2.145802 9 H 3.402219 3.916081 3.431768 2.149092 1.087674 10 H 2.145890 3.433121 3.904288 3.398182 2.169419 11 C 2.490265 1.434208 2.467663 3.763702 4.247946 12 H 3.410391 2.178779 2.800219 4.211096 4.922726 13 H 2.688425 2.164874 3.434794 4.614195 4.855794 14 C 3.751161 2.449289 1.440005 2.503903 3.749292 15 H 4.606597 3.423199 2.184545 2.725178 4.079121 16 H 4.210724 2.798223 2.198451 3.430150 4.611591 17 O 4.121441 2.913759 2.523942 3.562331 4.564113 18 S 3.716972 2.765904 3.119151 4.221887 4.863812 19 O 3.647429 3.227802 3.774559 4.557244 4.842195 6 7 8 9 10 6 C 0.000000 7 H 2.145936 0.000000 8 H 3.419612 4.989205 0.000000 9 H 2.170027 4.306659 2.492987 0.000000 10 H 1.090241 2.488685 4.304727 2.472289 0.000000 11 C 3.737159 2.704995 4.630950 5.333372 4.626003 12 H 4.592605 3.670266 4.928065 6.002577 5.533778 13 H 4.050853 2.445482 5.561907 5.919127 4.756768 14 C 4.238862 4.614453 2.727562 4.642925 5.327074 15 H 4.856525 5.545828 2.503844 4.794223 5.922280 16 H 4.923474 4.923867 3.693517 5.554524 6.004780 17 O 4.790920 4.773739 3.894977 5.471191 5.800851 18 S 4.644234 4.048293 4.849273 5.837832 5.521614 19 O 4.428557 3.810813 5.272345 5.713973 5.100404 11 12 13 14 15 11 C 0.000000 12 H 1.087480 0.000000 13 H 1.086119 1.785054 0.000000 14 C 2.804337 2.673736 3.889802 0.000000 15 H 3.875720 3.722227 4.958157 1.088834 0.000000 16 H 2.695376 2.146543 3.732127 1.091946 1.826136 17 O 2.726078 2.783066 3.643828 1.758437 2.221431 18 S 2.137624 2.547516 2.678088 2.920576 3.650722 19 O 2.898628 3.654164 3.087842 3.982898 4.642151 16 17 18 19 16 H 0.000000 17 O 2.128066 0.000000 18 S 3.104678 1.541732 0.000000 19 O 4.383527 2.687714 1.439011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149997 0.8330094 0.7014633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3925651300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000012 -0.000036 -0.000036 Rot= 1.000000 0.000006 0.000022 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) = -0.271169283010E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001780598 0.002405332 0.002928954 2 6 -0.003209503 -0.001580652 -0.006637767 3 6 -0.000616817 -0.006680149 -0.005825415 4 6 0.003931280 0.000932273 0.004134252 5 6 -0.000678165 -0.002915978 0.001996995 6 6 -0.002565945 0.002916500 -0.000974996 7 1 0.000003756 0.000090292 0.000008125 8 1 0.000237766 -0.000046064 0.000147108 9 1 0.000117016 0.000195080 0.000003403 10 1 0.000124172 -0.000038328 -0.000016035 11 6 0.020184039 0.001143117 -0.021361964 12 1 -0.000951634 -0.000626658 0.000691759 13 1 0.000569331 -0.000018698 -0.001106248 14 6 0.037825875 -0.018141031 -0.022061505 15 1 0.001749009 -0.001108673 -0.001492034 16 1 -0.001993382 0.001006492 0.000521591 17 8 -0.038461833 0.027929038 0.019250989 18 16 -0.013549075 -0.007435626 0.028679941 19 8 -0.004496489 0.001973732 0.001112848 ------------------------------------------------------------------- Cartesian Forces: Max 0.038461833 RMS 0.011128704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 8 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12512 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461153 -1.380699 0.572930 2 6 0 -0.545740 -0.324074 0.867689 3 6 0 -0.804878 0.968225 0.350248 4 6 0 -1.956245 1.184049 -0.462766 5 6 0 -2.821589 0.147928 -0.737835 6 6 0 -2.566006 -1.148130 -0.214218 7 1 0 -1.254493 -2.376430 0.961988 8 1 0 -2.134423 2.178240 -0.871080 9 1 0 -3.699375 0.301382 -1.361649 10 1 0 -3.257003 -1.956638 -0.453612 11 6 0 0.739620 -0.607866 1.455897 12 1 0 1.156204 0.111819 2.158177 13 1 0 0.909888 -1.619799 1.814326 14 6 0 0.258985 1.949618 0.439446 15 1 0 0.163378 2.867736 -0.140762 16 1 0 0.771608 2.091779 1.394743 17 8 0 1.587371 1.220095 -0.359713 18 16 0 1.993680 -0.275903 -0.215788 19 8 0 1.760173 -1.361264 -1.133701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428747 0.000000 3 C 2.449026 1.415957 0.000000 4 C 2.809931 2.456434 1.425909 0.000000 5 C 2.430143 2.824886 2.433914 1.377690 0.000000 6 C 1.376369 2.435377 2.810542 2.423353 1.421008 7 H 1.088832 2.173336 3.429737 3.898640 3.423094 8 H 3.899295 3.436394 2.173354 1.089442 2.147584 9 H 3.403180 3.912359 3.428321 2.150720 1.087750 10 H 2.147225 3.429584 3.900504 3.399407 2.167849 11 C 2.494053 1.441762 2.468197 3.762966 4.250400 12 H 3.404581 2.179903 2.801407 4.207893 4.920471 13 H 2.687018 2.166537 3.432465 4.611012 4.854102 14 C 3.750693 2.449622 1.450135 2.511439 3.757927 15 H 4.604092 3.421619 2.187865 2.726040 4.082142 16 H 4.209359 2.801703 2.199694 3.422791 4.608418 17 O 4.114298 2.905363 2.508054 3.545297 4.553180 18 S 3.711943 2.761322 3.114511 4.218337 4.861994 19 O 3.645533 3.224680 3.769365 4.554178 4.840136 6 7 8 9 10 6 C 0.000000 7 H 2.147615 0.000000 8 H 3.417962 4.987929 0.000000 9 H 2.168457 4.306671 2.492455 0.000000 10 H 1.090171 2.488011 4.304844 2.473636 0.000000 11 C 3.742770 2.710766 4.630046 5.335726 4.630163 12 H 4.590269 3.665202 4.926938 6.000147 5.529589 13 H 4.052073 2.446122 5.559167 5.918029 4.756047 14 C 4.243099 4.612847 2.738274 4.650725 5.330906 15 H 4.856141 5.543257 2.507720 4.795582 5.922117 16 H 4.921933 4.925165 3.685980 5.549136 6.002983 17 O 4.783324 4.770542 3.877020 5.458717 5.793825 18 S 4.642361 4.043513 4.847005 5.835849 5.518252 19 O 4.427945 3.809289 5.269244 5.711656 5.097945 11 12 13 14 15 11 C 0.000000 12 H 1.088433 0.000000 13 H 1.086955 1.782528 0.000000 14 C 2.793726 2.671431 3.880040 0.000000 15 H 3.867969 3.723695 4.951527 1.090286 0.000000 16 H 2.700527 2.156615 3.737778 1.093428 1.824782 17 O 2.712298 2.784592 3.640113 1.713321 2.188702 18 S 2.115986 2.547038 2.664962 2.896799 3.638421 19 O 2.883601 3.656667 3.079072 3.961098 4.628188 16 17 18 19 16 H 0.000000 17 O 2.122126 0.000000 18 S 3.113389 1.556860 0.000000 19 O 4.392471 2.700432 1.440520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7208534 0.8354326 0.7026074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6487670360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000012 -0.000037 -0.000063 Rot= 1.000000 0.000006 0.000018 0.000006 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) = -0.331766092955E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001654611 0.002282898 0.003075986 2 6 -0.002511984 -0.002364438 -0.006890230 3 6 0.000235801 -0.006263320 -0.006654187 4 6 0.003922959 0.001079811 0.004337027 5 6 -0.000707921 -0.002810146 0.002221105 6 6 -0.002732507 0.002917529 -0.000818431 7 1 -0.000028432 0.000075587 0.000017508 8 1 0.000241262 -0.000035032 0.000160684 9 1 0.000131247 0.000217347 0.000007342 10 1 0.000123484 -0.000044619 -0.000013519 11 6 0.020683761 0.001020533 -0.022710632 12 1 -0.000889232 -0.000664269 0.000559531 13 1 0.000687579 -0.000048163 -0.001266090 14 6 0.039173958 -0.019547693 -0.023380197 15 1 0.001742995 -0.001125268 -0.001506945 16 1 -0.002025643 0.001022713 0.000351954 17 8 -0.040248682 0.029776826 0.020001407 18 16 -0.014438084 -0.007952846 0.031164875 19 8 -0.005015172 0.002462550 0.001342811 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248682 RMS 0.011721898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 9 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.39086 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460352 -1.379596 0.574486 2 6 0 -0.546978 -0.325299 0.864118 3 6 0 -0.804703 0.964979 0.346783 4 6 0 -1.954287 1.184617 -0.460574 5 6 0 -2.821943 0.146550 -0.736681 6 6 0 -2.567390 -1.146669 -0.214590 7 1 0 -1.254759 -2.376043 0.962133 8 1 0 -2.133024 2.178081 -0.870097 9 1 0 -3.698585 0.302727 -1.361565 10 1 0 -3.256319 -1.956923 -0.453679 11 6 0 0.750050 -0.607457 1.444432 12 1 0 1.151207 0.108036 2.161518 13 1 0 0.914222 -1.620109 1.806456 14 6 0 0.278613 1.939826 0.427519 15 1 0 0.173829 2.860796 -0.149812 16 1 0 0.760895 2.097958 1.397932 17 8 0 1.572194 1.231359 -0.352185 18 16 0 1.990929 -0.277381 -0.209811 19 8 0 1.758224 -1.360272 -1.133167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424668 0.000000 3 C 2.445149 1.413817 0.000000 4 C 2.809005 2.452586 1.421833 0.000000 5 C 2.429446 2.821465 2.431662 1.380814 0.000000 6 C 1.379286 2.433171 2.807359 2.423077 1.417671 7 H 1.088782 2.171661 3.426899 3.897658 3.421331 8 H 3.898252 3.433650 2.171831 1.089323 2.149309 9 H 3.404143 3.909055 3.425140 2.152229 1.087829 10 H 2.148471 3.426268 3.897265 3.400678 2.166418 11 C 2.497775 1.448675 2.468734 3.762183 4.252637 12 H 3.398817 2.180564 2.802356 4.204579 4.918024 13 H 2.685926 2.167865 3.430456 4.608065 4.852583 14 C 3.750221 2.450104 1.459595 2.518907 3.766251 15 H 4.601747 3.420355 2.190492 2.726725 4.084875 16 H 4.207776 2.804936 2.199921 3.414740 4.604486 17 O 4.107570 2.897148 2.491817 3.528455 4.542366 18 S 3.706931 2.756192 3.109472 4.214860 4.860149 19 O 3.643581 3.220912 3.763728 4.550998 4.837939 6 7 8 9 10 6 C 0.000000 7 H 2.149194 0.000000 8 H 3.416478 4.986829 0.000000 9 H 2.167003 4.306700 2.491882 0.000000 10 H 1.090091 2.487253 4.305049 2.475050 0.000000 11 C 3.748135 2.716573 4.629080 5.337828 4.634100 12 H 4.587825 3.660307 4.925642 5.997542 5.525359 13 H 4.053442 2.447202 5.556608 5.917064 4.755530 14 C 4.247174 4.611265 2.748921 4.658221 5.334501 15 H 4.855745 5.540918 2.511271 4.796630 5.921881 16 H 4.919889 4.926405 3.677654 5.542981 6.000711 17 O 4.775992 4.767855 3.859165 5.446312 5.787052 18 S 4.640469 4.038852 4.844817 5.833835 5.514884 19 O 4.427228 3.807905 5.266019 5.709159 5.095424 11 12 13 14 15 11 C 0.000000 12 H 1.089527 0.000000 13 H 1.087878 1.780089 0.000000 14 C 2.782987 2.669012 3.870220 0.000000 15 H 3.860366 3.724944 4.945066 1.092006 0.000000 16 H 2.705836 2.166840 3.743584 1.095127 1.822658 17 O 2.699073 2.785280 3.636416 1.668297 2.156721 18 S 2.094099 2.544972 2.650952 2.873016 3.626790 19 O 2.868303 3.657779 3.069403 3.938989 4.614620 16 17 18 19 16 H 0.000000 17 O 2.114736 0.000000 18 S 3.120906 1.572229 0.000000 19 O 4.400055 2.713133 1.442010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7267673 0.8378932 0.7037333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9153809409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000017 -0.000039 -0.000094 Rot= 1.000000 0.000006 0.000013 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) = -0.393758243843E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001424557 0.002012969 0.003088887 2 6 -0.001558735 -0.003033361 -0.006996001 3 6 0.001255361 -0.005697275 -0.007301049 4 6 0.003766439 0.001176229 0.004336974 5 6 -0.000698713 -0.002494825 0.002403751 6 6 -0.002779756 0.002779655 -0.000551886 7 1 -0.000067333 0.000055591 0.000034557 8 1 0.000233482 -0.000018646 0.000175118 9 1 0.000136850 0.000234838 0.000019996 10 1 0.000110806 -0.000044407 -0.000004510 11 6 0.020399176 0.000768044 -0.023321117 12 1 -0.000771933 -0.000687891 0.000374387 13 1 0.000796270 -0.000086419 -0.001398751 14 6 0.038273305 -0.019846361 -0.023503533 15 1 0.001633712 -0.001079190 -0.001463107 16 1 -0.001952310 0.000973947 0.000140032 17 8 -0.039811055 0.029963811 0.019550653 18 16 -0.014953564 -0.008046478 0.032817046 19 8 -0.005436558 0.003069770 0.001598555 ------------------------------------------------------------------- Cartesian Forces: Max 0.039811055 RMS 0.011761121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 10 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65659 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459666 -1.378633 0.576058 2 6 0 -0.547697 -0.326891 0.860448 3 6 0 -0.803977 0.962000 0.342943 4 6 0 -1.952393 1.185238 -0.458378 5 6 0 -2.822294 0.145340 -0.735415 6 6 0 -2.568809 -1.145273 -0.214813 7 1 0 -1.255279 -2.375781 0.962407 8 1 0 -2.131666 2.178028 -0.869000 9 1 0 -3.697778 0.304194 -1.361384 10 1 0 -3.255727 -1.957184 -0.453670 11 6 0 0.760407 -0.607196 1.432553 12 1 0 1.146946 0.104044 2.163632 13 1 0 0.919268 -1.620665 1.797673 14 6 0 0.297763 1.929900 0.415530 15 1 0 0.183510 2.854154 -0.158544 16 1 0 0.750442 2.103838 1.399548 17 8 0 1.557203 1.242691 -0.344856 18 16 0 1.988047 -0.278882 -0.203444 19 8 0 1.756083 -1.359007 -1.132519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420819 0.000000 3 C 2.441891 1.412349 0.000000 4 C 2.808251 2.449287 1.418030 0.000000 5 C 2.428830 2.818435 2.429690 1.383787 0.000000 6 C 1.382075 2.431220 2.804697 2.422927 1.414555 7 H 1.088735 2.170027 3.424645 3.896852 3.419677 8 H 3.897386 3.431409 2.170320 1.089211 2.150961 9 H 3.405104 3.906125 3.422210 2.153608 1.087907 10 H 2.149627 3.423183 3.894522 3.401987 2.165145 11 C 2.501484 1.454995 2.469195 3.761345 4.254661 12 H 3.393103 2.180782 2.803052 4.201169 4.915390 13 H 2.685190 2.168923 3.428698 4.605355 4.851247 14 C 3.749762 2.450686 1.468309 2.526151 3.774134 15 H 4.599582 3.419365 2.192457 2.727134 4.087213 16 H 4.205986 2.807888 2.199187 3.406028 4.599807 17 O 4.101331 2.889108 2.475283 3.511901 4.531745 18 S 3.701864 2.750304 3.103824 4.211378 4.858224 19 O 3.641519 3.216299 3.757388 4.547575 4.835524 6 7 8 9 10 6 C 0.000000 7 H 2.150665 0.000000 8 H 3.415170 4.985908 0.000000 9 H 2.165676 4.306748 2.491265 0.000000 10 H 1.090003 2.486421 4.305344 2.476527 0.000000 11 C 3.753268 2.722484 4.628034 5.339674 4.637847 12 H 4.585263 3.655565 4.924182 5.994760 5.521092 13 H 4.054970 2.448780 5.554225 5.916235 4.755246 14 C 4.251030 4.609762 2.759295 4.665264 5.337810 15 H 4.855290 5.538850 2.514346 4.797240 5.921522 16 H 4.917348 4.927575 3.668563 5.536074 5.997974 17 O 4.768989 4.765745 3.841528 5.434052 5.780599 18 S 4.638502 4.034273 4.842665 5.831758 5.511486 19 O 4.426348 3.806684 5.262571 5.706419 5.092827 11 12 13 14 15 11 C 0.000000 12 H 1.090757 0.000000 13 H 1.088884 1.777747 0.000000 14 C 2.772225 2.666594 3.860453 0.000000 15 H 3.852965 3.726099 4.938839 1.094011 0.000000 16 H 2.711253 2.177204 3.749524 1.097024 1.819900 17 O 2.686289 2.785200 3.632657 1.623771 2.125690 18 S 2.071564 2.541089 2.635743 2.849370 3.615837 19 O 2.852400 3.657345 3.058553 3.916639 4.601341 16 17 18 19 16 H 0.000000 17 O 2.106035 0.000000 18 S 3.127076 1.587705 0.000000 19 O 4.406129 2.725582 1.443488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328460 0.8404207 0.7048517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1954372596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000023 -0.000042 -0.000127 Rot= 1.000000 0.000005 0.000008 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) = -0.454115252046E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001125425 0.001633020 0.002981108 2 6 -0.000463179 -0.003537195 -0.007019538 3 6 0.002293658 -0.005116582 -0.007741735 4 6 0.003497221 0.001210231 0.004154076 5 6 -0.000657922 -0.002016413 0.002548207 6 6 -0.002720812 0.002540032 -0.000196062 7 1 -0.000109159 0.000033693 0.000059454 8 1 0.000216095 0.000001214 0.000192278 9 1 0.000132829 0.000247093 0.000042323 10 1 0.000086231 -0.000036372 0.000011888 11 6 0.019456897 0.000397624 -0.023229881 12 1 -0.000619289 -0.000701950 0.000164975 13 1 0.000882626 -0.000132898 -0.001493797 14 6 0.035075111 -0.018839785 -0.022347271 15 1 0.001425479 -0.000971481 -0.001367367 16 1 -0.001791331 0.000875131 -0.000070431 17 8 -0.037021457 0.028438399 0.017813927 18 16 -0.015037815 -0.007788774 0.033634651 19 8 -0.005770608 0.003765013 0.001863196 ------------------------------------------------------------------- Cartesian Forces: Max 0.037021457 RMS 0.011241871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 11 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.92233 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459103 -1.377829 0.577663 2 6 0 -0.547825 -0.328865 0.856501 3 6 0 -0.802619 0.959140 0.338608 4 6 0 -1.950529 1.185909 -0.456158 5 6 0 -2.822645 0.144336 -0.733979 6 6 0 -2.570285 -1.143922 -0.214836 7 1 0 -1.256115 -2.375645 0.962891 8 1 0 -2.130340 2.178109 -0.867695 9 1 0 -3.696974 0.305842 -1.361013 10 1 0 -3.255284 -1.957381 -0.453521 11 6 0 0.770899 -0.607152 1.419953 12 1 0 1.143479 0.099704 2.164469 13 1 0 0.925195 -1.621571 1.787667 14 6 0 0.316125 1.920052 0.403557 15 1 0 0.192232 2.847885 -0.167086 16 1 0 0.740235 2.109430 1.399661 17 8 0 1.542613 1.253984 -0.337902 18 16 0 1.984962 -0.280420 -0.196480 19 8 0 1.753648 -1.357343 -1.131711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417217 0.000000 3 C 2.439169 1.411414 0.000000 4 C 2.807676 2.446465 1.414487 0.000000 5 C 2.428300 2.815733 2.427932 1.386596 0.000000 6 C 1.384735 2.429490 2.802466 2.422901 1.411667 7 H 1.088688 2.168480 3.422891 3.896227 3.418141 8 H 3.896706 3.429595 2.168847 1.089108 2.152534 9 H 3.406065 3.903505 3.419474 2.154844 1.087983 10 H 2.150695 3.420315 3.892189 3.403332 2.164035 11 C 2.505256 1.460807 2.469522 3.760456 4.256491 12 H 3.387402 2.180587 2.803514 4.197667 4.912548 13 H 2.684846 2.169781 3.427125 4.602878 4.850096 14 C 3.749369 2.451366 1.476197 2.532942 3.781406 15 H 4.597632 3.418647 2.193812 2.727114 4.089013 16 H 4.204016 2.810588 2.197590 3.396641 4.594359 17 O 4.095730 2.881309 2.458600 3.495806 4.521468 18 S 3.696646 2.743379 3.097328 4.207808 4.856173 19 O 3.639252 3.210535 3.749991 4.543724 4.832772 6 7 8 9 10 6 C 0.000000 7 H 2.152028 0.000000 8 H 3.414040 4.985177 0.000000 9 H 2.164478 4.306819 2.490600 0.000000 10 H 1.089913 2.485527 4.305731 2.478066 0.000000 11 C 3.758213 2.728601 4.626900 5.341275 4.641463 12 H 4.582547 3.650917 4.922568 5.991785 5.516755 13 H 4.056667 2.450918 5.552010 5.915535 4.755219 14 C 4.254610 4.608450 2.769091 4.671653 5.340790 15 H 4.854720 5.537131 2.516703 4.797225 5.920979 16 H 4.914310 4.928700 3.658664 5.528388 5.994783 17 O 4.762460 4.764363 3.824300 5.422085 5.774604 18 S 4.636405 4.029726 4.840518 5.829600 5.508035 19 O 4.425224 3.805650 5.258754 5.703336 5.090127 11 12 13 14 15 11 C 0.000000 12 H 1.092137 0.000000 13 H 1.089985 1.775504 0.000000 14 C 2.761637 2.664393 3.850951 0.000000 15 H 3.845884 3.727400 4.932983 1.096292 0.000000 16 H 2.716831 2.187815 3.755679 1.099071 1.816678 17 O 2.673841 2.784516 3.628783 1.580406 2.096002 18 S 2.047818 2.535087 2.618898 2.826153 3.605695 19 O 2.835414 3.655146 3.046132 3.894206 4.588296 16 17 18 19 16 H 0.000000 17 O 2.096360 0.000000 18 S 3.131836 1.603144 0.000000 19 O 4.410597 2.737462 1.444966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392078 0.8430495 0.7059682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4912948157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000027 -0.000046 -0.000160 Rot= 1.000000 0.000003 0.000000 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) = -0.509855093244E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000790686 0.001177023 0.002762794 2 6 0.000681472 -0.003861661 -0.007004328 3 6 0.003205889 -0.004604770 -0.007952459 4 6 0.003135554 0.001171357 0.003803182 5 6 -0.000596742 -0.001423995 0.002654861 6 6 -0.002570769 0.002233282 0.000230122 7 1 -0.000150275 0.000012728 0.000091875 8 1 0.000190041 0.000023002 0.000213211 9 1 0.000117940 0.000253312 0.000075077 10 1 0.000049628 -0.000019624 0.000037110 11 6 0.017938038 -0.000076180 -0.022437902 12 1 -0.000451506 -0.000713299 -0.000044364 13 1 0.000933976 -0.000188196 -0.001540774 14 6 0.029626734 -0.016401257 -0.019884678 15 1 0.001128969 -0.000806814 -0.001226462 16 1 -0.001562816 0.000743909 -0.000238987 17 8 -0.031850188 0.025232824 0.014765425 18 16 -0.014586600 -0.007260904 0.033583158 19 8 -0.006030031 0.004509263 0.002113140 ------------------------------------------------------------------- Cartesian Forces: Max 0.033583158 RMS 0.010188782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 12 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.18806 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458679 -1.377216 0.579331 2 6 0 -0.547231 -0.331296 0.851998 3 6 0 -0.800519 0.956207 0.333580 4 6 0 -1.948655 1.186629 -0.453892 5 6 0 -2.823007 0.143586 -0.732277 6 6 0 -2.571858 -1.142585 -0.214574 7 1 0 -1.257377 -2.375644 0.963716 8 1 0 -2.129044 2.178372 -0.866031 9 1 0 -3.696218 0.307762 -1.360299 10 1 0 -3.255098 -1.957443 -0.453115 11 6 0 0.781813 -0.607445 1.406190 12 1 0 1.140886 0.094765 2.163925 13 1 0 0.932254 -1.623014 1.775942 14 6 0 0.333147 1.910668 0.391757 15 1 0 0.199636 2.842151 -0.175577 16 1 0 0.730155 2.114839 1.398368 17 8 0 1.528827 1.265081 -0.331640 18 16 0 1.981592 -0.282034 -0.188592 19 8 0 1.750744 -1.355081 -1.130674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413872 0.000000 3 C 2.436890 1.410878 0.000000 4 C 2.807299 2.444061 1.411178 0.000000 5 C 2.427868 2.813289 2.426286 1.389219 0.000000 6 C 1.387266 2.427938 2.800543 2.422993 1.409016 7 H 1.088638 2.167060 3.421553 3.895802 3.416739 8 H 3.896237 3.428146 2.167425 1.089014 2.154026 9 H 3.407036 3.901124 3.416838 2.155913 1.088054 10 H 2.151681 3.417634 3.890143 3.404701 2.163090 11 C 2.509193 1.466201 2.469671 3.759530 4.258147 12 H 3.381627 2.180004 2.803801 4.194091 4.909462 13 H 2.684931 2.170503 3.425682 4.600641 4.849126 14 C 3.749134 2.452201 1.483098 2.538892 3.787789 15 H 4.595971 3.418258 2.194615 2.726420 4.090054 16 H 4.201935 2.813150 2.195259 3.386512 4.588077 17 O 4.091062 2.873923 2.442084 3.480515 4.511843 18 S 3.691150 2.734995 3.089667 4.204069 4.853959 19 O 3.636619 3.203093 3.740994 4.539149 4.829484 6 7 8 9 10 6 C 0.000000 7 H 2.153291 0.000000 8 H 3.413097 4.984660 0.000000 9 H 2.163417 4.306931 2.489883 0.000000 10 H 1.089823 2.484591 4.306212 2.479662 0.000000 11 C 3.763026 2.735070 4.625673 5.342642 4.645015 12 H 4.579603 3.646243 4.920822 5.988580 5.512271 13 H 4.058543 2.453701 5.549964 5.914952 4.755466 14 C 4.257822 4.607535 2.777784 4.677050 5.343370 15 H 4.853949 5.535907 2.517952 4.796288 5.920162 16 H 4.910772 4.929873 3.647815 5.519832 5.991136 17 O 4.756698 4.764006 3.807847 5.410702 5.769347 18 S 4.634127 4.025163 4.838372 5.827373 5.504534 19 O 4.423718 3.804840 5.254339 5.699751 5.087276 11 12 13 14 15 11 C 0.000000 12 H 1.093707 0.000000 13 H 1.091206 1.773365 0.000000 14 C 2.751594 2.662804 3.842110 0.000000 15 H 3.839353 3.729257 4.927764 1.098797 0.000000 16 H 2.722785 2.198972 3.762307 1.101166 1.813212 17 O 2.661660 2.783520 3.624761 1.539395 2.068395 18 S 2.022050 2.526480 2.599755 2.803947 3.596675 19 O 2.816640 3.650803 3.031522 3.872014 4.575468 16 17 18 19 16 H 0.000000 17 O 2.086360 0.000000 18 S 3.135210 1.618339 0.000000 19 O 4.413389 2.748263 1.446458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7459993 0.8458216 0.7070798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8041831506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000027 -0.000049 -0.000195 Rot= 1.000000 -0.000001 -0.000009 0.000003 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) = -0.558273841147E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000453874 0.000674137 0.002435750 2 6 0.001793748 -0.004013213 -0.006969852 3 6 0.003852598 -0.004194921 -0.007895975 4 6 0.002683653 0.001048483 0.003288973 5 6 -0.000532833 -0.000769655 0.002717522 6 6 -0.002345380 0.001889293 0.000709914 7 1 -0.000186796 -0.000004935 0.000130590 8 1 0.000155011 0.000045240 0.000237556 9 1 0.000089729 0.000251573 0.000118847 10 1 0.000000160 0.000006421 0.000073662 11 6 0.015856093 -0.000638072 -0.020873409 12 1 -0.000290628 -0.000731559 -0.000232318 13 1 0.000935028 -0.000255026 -0.001525111 14 6 0.022205538 -0.012560765 -0.016225398 15 1 0.000765024 -0.000597894 -0.001046829 16 1 -0.001283753 0.000597308 -0.000335066 17 8 -0.024494137 0.020529172 0.010527476 18 16 -0.013432575 -0.006527952 0.032549613 19 8 -0.006224355 0.005252362 0.002314055 ------------------------------------------------------------------- Cartesian Forces: Max 0.032549613 RMS 0.008688213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 13 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.45374 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458416 -1.376867 0.581084 2 6 0 -0.545659 -0.334349 0.846484 3 6 0 -0.797518 0.952946 0.327553 4 6 0 -1.946745 1.187385 -0.451574 5 6 0 -2.823415 0.143178 -0.730149 6 6 0 -2.573600 -1.141215 -0.213861 7 1 0 -1.259255 -2.375801 0.965117 8 1 0 -2.127808 2.178901 -0.863747 9 1 0 -3.695630 0.310093 -1.358952 10 1 0 -3.255392 -1.957230 -0.452190 11 6 0 0.793462 -0.608313 1.390702 12 1 0 1.139312 0.088764 2.161840 13 1 0 0.940780 -1.625367 1.761715 14 6 0 0.347768 1.902485 0.380468 15 1 0 0.205042 2.837275 -0.184173 16 1 0 0.719976 2.120304 1.395773 17 8 0 1.516665 1.275657 -0.326669 18 16 0 1.977877 -0.283778 -0.179298 19 8 0 1.747061 -1.351887 -1.129302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410818 0.000000 3 C 2.434973 1.410621 0.000000 4 C 2.807176 2.442063 1.408092 0.000000 5 C 2.427569 2.811045 2.424607 1.391590 0.000000 6 C 1.389641 2.426501 2.798769 2.423186 1.406637 7 H 1.088584 2.165830 3.420562 3.895632 3.415520 8 H 3.896037 3.427026 2.166064 1.088932 2.155431 9 H 3.408034 3.898919 3.414178 2.156751 1.088123 10 H 2.152580 3.415106 3.888222 3.406048 2.162309 11 C 2.513387 1.471215 2.469622 3.758623 4.259642 12 H 3.375657 2.179063 2.804056 4.190543 4.906095 13 H 2.685476 2.171146 3.424354 4.598697 4.848330 14 C 3.749227 2.453327 1.488659 2.543315 3.792761 15 H 4.594747 3.418334 2.194922 2.724670 4.089963 16 H 4.199918 2.815825 2.192397 3.375563 4.580850 17 O 4.087910 2.867331 2.426436 3.466786 4.503510 18 S 3.685259 2.724522 3.080454 4.200132 4.851611 19 O 3.633335 3.193067 3.729552 4.533367 4.825328 6 7 8 9 10 6 C 0.000000 7 H 2.154459 0.000000 8 H 3.412367 4.984419 0.000000 9 H 2.162517 4.307115 2.489123 0.000000 10 H 1.089736 2.483651 4.306786 2.481286 0.000000 11 C 3.767719 2.742040 4.624383 5.343782 4.648554 12 H 4.576300 3.641340 4.919037 5.985117 5.507511 13 H 4.060562 2.457209 5.548129 5.914462 4.755982 14 C 4.260484 4.607393 2.784413 4.680850 5.345418 15 H 4.852846 5.535449 2.517433 4.793954 5.918929 16 H 4.906736 4.931306 3.635758 5.510258 5.987053 17 O 4.752290 4.765248 3.792953 5.400550 5.765401 18 S 4.631666 4.020605 4.836311 5.825199 5.501092 19 O 4.421597 3.804330 5.248961 5.695419 5.084236 11 12 13 14 15 11 C 0.000000 12 H 1.095529 0.000000 13 H 1.092590 1.771373 0.000000 14 C 2.742867 2.662595 3.834742 0.000000 15 H 3.833868 3.732418 4.923714 1.101373 0.000000 16 H 2.729611 2.211301 3.769976 1.103099 1.809816 17 O 2.649854 2.782766 3.620626 1.503089 2.044336 18 S 1.993253 2.514539 2.577394 2.783943 3.589420 19 O 2.795115 3.643686 3.013778 3.850761 4.562912 16 17 18 19 16 H 0.000000 17 O 2.077245 0.000000 18 S 3.137319 1.632873 0.000000 19 O 4.414410 2.757044 1.447978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7533797 0.8487723 0.7081613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1312193226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000016 -0.000051 -0.000230 Rot= 1.000000 -0.000009 -0.000021 0.000003 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) = -0.597486429289E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156188 0.000156664 0.001992500 2 6 0.002771807 -0.004005914 -0.006903992 3 6 0.004098556 -0.003869691 -0.007516103 4 6 0.002132415 0.000831754 0.002613613 5 6 -0.000496831 -0.000121455 0.002719924 6 6 -0.002067045 0.001536256 0.001221661 7 1 -0.000213018 -0.000016838 0.000171514 8 1 0.000109288 0.000065542 0.000261593 9 1 0.000043690 0.000237587 0.000173080 10 1 -0.000063568 0.000041162 0.000125225 11 6 0.013158717 -0.001265911 -0.018363778 12 1 -0.000166615 -0.000770358 -0.000375313 13 1 0.000862950 -0.000339180 -0.001421270 14 6 0.013699500 -0.007736881 -0.011839739 15 1 0.000377678 -0.000377342 -0.000837721 16 1 -0.000962567 0.000450415 -0.000342080 17 8 -0.015756225 0.014881173 0.005612117 18 16 -0.011333113 -0.005616365 0.030297954 19 8 -0.006351805 0.005919381 0.002410815 ------------------------------------------------------------------- Cartesian Forces: Max 0.030297954 RMS 0.006955656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 14 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 3.71929 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458351 -1.376938 0.582868 2 6 0 -0.542730 -0.338254 0.839332 3 6 0 -0.793485 0.949087 0.320221 4 6 0 -1.944853 1.188116 -0.449302 5 6 0 -2.823963 0.143251 -0.727388 6 6 0 -2.575603 -1.139771 -0.212405 7 1 0 -1.262023 -2.376156 0.967456 8 1 0 -2.126773 2.179821 -0.860470 9 1 0 -3.695538 0.312983 -1.356430 10 1 0 -3.256639 -1.956476 -0.450186 11 6 0 0.805816 -0.610211 1.373273 12 1 0 1.138901 0.080927 2.158204 13 1 0 0.950858 -1.629326 1.744190 14 6 0 0.358153 1.896781 0.370338 15 1 0 0.207342 2.833802 -0.192989 16 1 0 0.709545 2.126214 1.392002 17 8 0 1.507651 1.285045 -0.323972 18 16 0 1.973967 -0.285672 -0.168140 19 8 0 1.742136 -1.347273 -1.127481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408191 0.000000 3 C 2.433398 1.410533 0.000000 4 C 2.807412 2.440560 1.405329 0.000000 5 C 2.427476 2.809000 2.422746 1.393524 0.000000 6 C 1.391747 2.425109 2.796957 2.423433 1.404647 7 H 1.088526 2.164912 3.419895 3.895830 3.414610 8 H 3.896222 3.426255 2.164808 1.088868 2.156711 9 H 3.409064 3.896881 3.411407 2.157229 1.088185 10 H 2.153347 3.412741 3.886252 3.407234 2.161689 11 C 2.517750 1.475679 2.469432 3.757917 4.260959 12 H 3.369388 2.177847 2.804639 4.187421 4.902531 13 H 2.686384 2.171736 3.423249 4.597230 4.847679 14 C 3.749946 2.454980 1.492282 2.545162 3.795488 15 H 4.594216 3.419099 2.194810 2.721382 4.088210 16 H 4.198398 2.819084 2.189392 3.363964 4.572705 17 O 4.087258 2.862243 2.413105 3.456137 4.497701 18 S 3.679088 2.711370 3.069514 4.196219 4.849419 19 O 3.628952 3.179164 3.714631 4.525706 4.819854 6 7 8 9 10 6 C 0.000000 7 H 2.155507 0.000000 8 H 3.411910 4.984579 0.000000 9 H 2.161837 4.307425 2.488389 0.000000 10 H 1.089659 2.482808 4.307422 2.482812 0.000000 11 C 3.772109 2.749401 4.623199 5.344694 4.651986 12 H 4.572465 3.635873 4.917558 5.981497 5.502316 13 H 4.062494 2.461283 5.546681 5.914001 4.756610 14 C 4.262296 4.608634 2.787446 4.682152 5.346734 15 H 4.851232 5.536184 2.514223 4.789634 5.917101 16 H 4.902344 4.933422 3.622321 5.499676 5.982694 17 O 4.750279 4.768990 3.781202 5.392963 5.763839 18 S 4.629259 4.016383 4.834671 5.823548 5.498216 19 O 4.418518 3.804252 5.242151 5.690094 5.081103 11 12 13 14 15 11 C 0.000000 12 H 1.097604 0.000000 13 H 1.094172 1.769671 0.000000 14 C 2.737022 2.665213 3.830431 0.000000 15 H 3.830480 3.738212 4.921889 1.103671 0.000000 16 H 2.738182 2.225895 3.779728 1.104497 1.806955 17 O 2.639168 2.783356 3.616749 1.475680 2.026477 18 S 1.961086 2.498721 2.551307 2.768378 3.585066 19 O 2.770150 3.633095 2.992018 3.831809 4.550852 16 17 18 19 16 H 0.000000 17 O 2.071015 0.000000 18 S 3.138470 1.645869 0.000000 19 O 4.413519 2.762193 1.449510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7613562 0.8518464 0.7091269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4559539648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000019 -0.000053 -0.000255 Rot= 1.000000 -0.000022 -0.000039 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) = -0.627351878115E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045636 -0.000315820 0.001430771 2 6 0.003422857 -0.003846694 -0.006745420 3 6 0.003849406 -0.003565947 -0.006778065 4 6 0.001498124 0.000526991 0.001819799 5 6 -0.000537335 0.000411232 0.002640683 6 6 -0.001784540 0.001208511 0.001716233 7 1 -0.000218978 -0.000019975 0.000202211 8 1 0.000052053 0.000078215 0.000273923 9 1 -0.000024957 0.000204702 0.000232181 10 1 -0.000140426 0.000079186 0.000193647 11 6 0.009839137 -0.001917838 -0.014721982 12 1 -0.000122811 -0.000836079 -0.000432569 13 1 0.000687735 -0.000441441 -0.001195271 14 6 0.006198182 -0.003129419 -0.007889796 15 1 0.000055619 -0.000213120 -0.000621782 16 1 -0.000605086 0.000315220 -0.000275352 17 8 -0.007664278 0.009568372 0.001294493 18 16 -0.008076072 -0.004497974 0.026537798 19 8 -0.006382995 0.006391878 0.002318495 ------------------------------------------------------------------- Cartesian Forces: Max 0.026537798 RMS 0.005346155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 15 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26520 NET REACTION COORDINATE UP TO THIS POINT = 3.98449 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458467 -1.377642 0.584414 2 6 0 -0.538240 -0.343118 0.830124 3 6 0 -0.788564 0.944560 0.311632 4 6 0 -1.943190 1.188678 -0.447356 5 6 0 -2.824865 0.143887 -0.723861 6 6 0 -2.577973 -1.138258 -0.209859 7 1 0 -1.265744 -2.376751 0.970918 8 1 0 -2.126278 2.181156 -0.856026 9 1 0 -3.696602 0.316321 -1.352031 10 1 0 -3.259581 -1.954836 -0.446183 11 6 0 0.817611 -0.613766 1.355392 12 1 0 1.139207 0.070321 2.153990 13 1 0 0.960951 -1.635768 1.724401 14 6 0 0.363029 1.894591 0.361729 15 1 0 0.205920 2.832086 -0.202080 16 1 0 0.699548 2.132573 1.387070 17 8 0 1.503145 1.292564 -0.324195 18 16 0 1.970633 -0.287531 -0.155418 19 8 0 1.735555 -1.340802 -1.125269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406211 0.000000 3 C 2.432242 1.410536 0.000000 4 C 2.808114 2.439721 1.403145 0.000000 5 C 2.427690 2.807258 2.420712 1.394774 0.000000 6 C 1.393366 2.423701 2.795008 2.423631 1.403229 7 H 1.088461 2.164429 3.419571 3.896501 3.414199 8 H 3.896907 3.425920 2.163810 1.088827 2.157767 9 H 3.410070 3.895113 3.408686 2.157289 1.088235 10 H 2.153902 3.410614 3.884160 3.408015 2.161185 11 C 2.521595 1.479016 2.469335 3.757755 4.262037 12 H 3.362748 2.176553 2.806221 4.185558 4.899113 13 H 2.686965 2.172153 3.422691 4.596527 4.847016 14 C 3.751658 2.457441 1.493732 2.543929 3.795542 15 H 4.594623 3.420692 2.194459 2.716546 4.084645 16 H 4.197963 2.823359 2.186875 3.352629 4.564252 17 O 4.089830 2.859223 2.403605 3.450099 4.495650 18 S 3.673475 2.696076 3.057671 4.193141 4.848304 19 O 3.623002 3.160550 3.695773 4.515639 4.812781 6 7 8 9 10 6 C 0.000000 7 H 2.156396 0.000000 8 H 3.411755 4.985255 0.000000 9 H 2.161409 4.307876 2.487880 0.000000 10 H 1.089604 2.482251 4.307990 2.483888 0.000000 11 C 3.775591 2.756139 4.622601 5.345401 4.654850 12 H 4.567918 3.629272 4.917236 5.978105 5.496498 13 H 4.063602 2.464744 5.546035 5.913365 4.756693 14 C 4.263142 4.611765 2.785982 4.680653 5.347346 15 H 4.849098 5.538385 2.508088 4.783423 5.914719 16 H 4.898027 4.936554 3.608204 5.488860 5.978498 17 O 4.751578 4.775766 3.774276 5.389514 5.765764 18 S 4.627799 4.013429 4.834247 5.823578 5.497234 19 O 4.414241 3.804600 5.233587 5.683819 5.078343 11 12 13 14 15 11 C 0.000000 12 H 1.099618 0.000000 13 H 1.095994 1.768350 0.000000 14 C 2.736031 2.672566 3.831164 0.000000 15 H 3.830637 3.748257 4.923730 1.105197 0.000000 16 H 2.749059 2.243735 3.792429 1.105082 1.805100 17 O 2.631551 2.787064 3.614671 1.460408 2.016887 18 S 1.928325 2.480462 2.524069 2.759255 3.584466 19 O 2.743151 3.619452 2.967766 3.816118 4.539279 16 17 18 19 16 H 0.000000 17 O 2.068771 0.000000 18 S 3.138763 1.656421 0.000000 19 O 4.410158 2.762309 1.450949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694851 0.8547602 0.7098232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7440299715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000094 -0.000069 -0.000238 Rot= 1.000000 -0.000035 -0.000059 0.000005 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) = -0.649672549650E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115994 -0.000646890 0.000791719 2 6 0.003420267 -0.003500104 -0.006391426 3 6 0.003192296 -0.003212853 -0.005808516 4 6 0.000897531 0.000185022 0.001054139 5 6 -0.000694711 0.000689155 0.002491833 6 6 -0.001588008 0.000940987 0.002093508 7 1 -0.000197394 -0.000016327 0.000199731 8 1 -0.000004442 0.000073010 0.000259824 9 1 -0.000108390 0.000157789 0.000283981 10 1 -0.000217833 0.000107462 0.000270774 11 6 0.006319860 -0.002552431 -0.010183819 12 1 -0.000187937 -0.000874203 -0.000341619 13 1 0.000424803 -0.000501911 -0.000893526 14 6 0.002093378 -0.000365628 -0.005649329 15 1 -0.000110037 -0.000149157 -0.000454744 16 1 -0.000274849 0.000224044 -0.000174590 17 8 -0.002623666 0.006036209 -0.000977793 18 16 -0.003981761 -0.003149312 0.021466761 19 8 -0.006243114 0.006555139 0.001963092 ------------------------------------------------------------------- Cartesian Forces: Max 0.021466761 RMS 0.004067911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 16 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 4.24940 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458654 -1.379106 0.585267 2 6 0 -0.532639 -0.348858 0.818993 3 6 0 -0.783107 0.939466 0.301996 4 6 0 -1.941930 1.188891 -0.445997 5 6 0 -2.826507 0.144945 -0.719484 6 6 0 -2.580969 -1.136701 -0.205982 7 1 0 -1.270004 -2.377675 0.974955 8 1 0 -2.126608 2.182641 -0.850793 9 1 0 -3.699625 0.319761 -1.345148 10 1 0 -3.264972 -1.952144 -0.439188 11 6 0 0.826604 -0.619517 1.340261 12 1 0 1.138154 0.056287 2.151903 13 1 0 0.967864 -1.645220 1.705587 14 6 0 0.364626 1.894758 0.353209 15 1 0 0.202344 2.831260 -0.212122 16 1 0 0.691160 2.138879 1.380733 17 8 0 1.502149 1.298766 -0.326325 18 16 0 1.969168 -0.288939 -0.142287 19 8 0 1.727117 -1.332184 -1.123024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404828 0.000000 3 C 2.431539 1.410602 0.000000 4 C 2.809212 2.439461 1.401633 0.000000 5 C 2.428194 2.805812 2.418712 1.395384 0.000000 6 C 1.394427 2.422174 2.792995 2.423708 1.402352 7 H 1.088386 2.164285 3.419556 3.897561 3.414298 8 H 3.898008 3.425990 2.163192 1.088808 2.158542 9 H 3.410953 3.893631 3.406347 2.157163 1.088280 10 H 2.154221 3.408694 3.882064 3.408312 2.160694 11 C 2.523766 1.480716 2.469736 3.758436 4.262883 12 H 3.355311 2.175394 2.809520 4.185546 4.896045 13 H 2.685875 2.172122 3.422948 4.596564 4.845917 14 C 3.754515 2.460864 1.494154 2.541097 3.794185 15 H 4.595859 3.422944 2.194155 2.711085 4.080152 16 H 4.198891 2.828793 2.185344 3.342541 4.556387 17 O 4.094917 2.857758 2.397140 3.447908 4.497014 18 S 3.669844 2.680799 3.046536 4.192005 4.849732 19 O 3.615190 3.137652 3.673187 4.502898 4.804191 6 7 8 9 10 6 C 0.000000 7 H 2.157140 0.000000 8 H 3.411782 4.986341 0.000000 9 H 2.161105 4.308374 2.487788 0.000000 10 H 1.089584 2.482090 4.308333 2.484198 0.000000 11 C 3.777552 2.760495 4.623231 5.346065 4.656536 12 H 4.562315 3.620581 4.918967 5.975190 5.489542 13 H 4.062869 2.465435 5.546472 5.912156 4.755120 14 C 4.263680 4.616521 2.781859 4.677945 5.347947 15 H 4.846812 5.541657 2.500525 4.776687 5.912258 16 H 4.894274 4.940656 3.594641 5.478925 5.974911 17 O 4.755821 4.784807 3.771495 5.390260 5.771187 18 S 4.628877 4.012889 4.835914 5.826886 5.500057 19 O 4.408944 3.804905 5.222959 5.676953 5.076706 11 12 13 14 15 11 C 0.000000 12 H 1.101153 0.000000 13 H 1.097945 1.767292 0.000000 14 C 2.740306 2.685819 3.837221 0.000000 15 H 3.835031 3.763619 4.929757 1.105880 0.000000 16 H 2.762016 2.265324 3.808083 1.105453 1.804306 17 O 2.629388 2.796044 3.616792 1.452905 2.012728 18 S 1.900706 2.464360 2.501349 2.754742 3.586389 19 O 2.717829 3.605535 2.945420 3.801158 4.526472 16 17 18 19 16 H 0.000000 17 O 2.068222 0.000000 18 S 3.138024 1.665168 0.000000 19 O 4.403441 2.758123 1.452169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7772724 0.8571315 0.7101540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9749068913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000210 -0.000120 -0.000159 Rot= 1.000000 -0.000038 -0.000073 0.000016 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) = -0.666604026050E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154741 -0.000808472 0.000156693 2 6 0.002624204 -0.002916287 -0.005743436 3 6 0.002461452 -0.002772040 -0.004883673 4 6 0.000490778 -0.000121935 0.000466058 5 6 -0.000950396 0.000693547 0.002340834 6 6 -0.001549564 0.000717177 0.002259115 7 1 -0.000157222 -0.000016214 0.000149465 8 1 -0.000034694 0.000045339 0.000215190 9 1 -0.000179594 0.000121586 0.000323488 10 1 -0.000273427 0.000118053 0.000335778 11 6 0.003559672 -0.003019355 -0.005760828 12 1 -0.000325774 -0.000822025 -0.000157244 13 1 0.000181684 -0.000438515 -0.000664129 14 6 0.000638511 0.000533779 -0.004467835 15 1 -0.000158728 -0.000100290 -0.000387204 16 1 -0.000118396 0.000185619 -0.000168788 17 8 0.000019341 0.003843687 -0.001674499 18 16 -0.000237584 -0.001688856 0.016271259 19 8 -0.005835524 0.006445202 0.001389757 ------------------------------------------------------------------- Cartesian Forces: Max 0.016271259 RMS 0.003085364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 17 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26503 NET REACTION COORDINATE UP TO THIS POINT = 4.51444 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458969 -1.381245 0.585025 2 6 0 -0.527118 -0.355077 0.806942 3 6 0 -0.777565 0.933984 0.291586 4 6 0 -1.941057 1.188550 -0.445407 5 6 0 -2.829281 0.146157 -0.714200 6 6 0 -2.585001 -1.135193 -0.200872 7 1 0 -1.274357 -2.379044 0.978416 8 1 0 -2.127533 2.183814 -0.845576 9 1 0 -3.705206 0.323414 -1.335337 10 1 0 -3.273266 -1.948584 -0.428747 11 6 0 0.831672 -0.627255 1.330125 12 1 0 1.133224 0.039383 2.154552 13 1 0 0.971138 -1.657397 1.688004 14 6 0 0.365309 1.895544 0.343773 15 1 0 0.198153 2.829991 -0.224313 16 1 0 0.684048 2.145635 1.372867 17 8 0 1.503773 1.304147 -0.329218 18 16 0 1.970356 -0.289574 -0.129804 19 8 0 1.717212 -1.321435 -1.121225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403786 0.000000 3 C 2.431194 1.410671 0.000000 4 C 2.810346 2.439341 1.400599 0.000000 5 C 2.428724 2.804472 2.416985 1.395627 0.000000 6 C 1.395036 2.420569 2.791207 2.423683 1.401797 7 H 1.088320 2.164304 3.419750 3.898652 3.414583 8 H 3.899134 3.426093 2.162782 1.088788 2.159110 9 H 3.411632 3.892294 3.404520 2.157001 1.088336 10 H 2.154363 3.406982 3.880284 3.408323 2.160219 11 C 2.524027 1.481253 2.470965 3.760012 4.263802 12 H 3.346799 2.174486 2.814616 4.187073 4.893116 13 H 2.682954 2.171883 3.423915 4.596927 4.844231 14 C 3.758130 2.465005 1.494484 2.538104 3.792765 15 H 4.597347 3.425517 2.193860 2.705445 4.075330 16 H 4.201440 2.835622 2.184852 3.333663 4.549422 17 O 4.101831 2.858042 2.393099 3.448727 4.501612 18 S 3.669196 2.668176 3.037389 4.193282 4.854678 19 O 3.605967 3.112667 3.647857 4.487726 4.794798 6 7 8 9 10 6 C 0.000000 7 H 2.157701 0.000000 8 H 3.411851 4.987437 0.000000 9 H 2.160880 4.308800 2.487972 0.000000 10 H 1.089606 2.482144 4.308499 2.484039 0.000000 11 C 3.778308 2.761852 4.625221 5.347122 4.657259 12 H 4.555530 3.609506 4.922589 5.972470 5.481114 13 H 4.060379 2.463034 5.547584 5.910363 4.751883 14 C 4.264544 4.622054 2.777033 4.675478 5.349144 15 H 4.844500 5.545169 2.492454 4.770064 5.909935 16 H 4.891540 4.946075 3.581611 5.469955 5.972334 17 O 4.762870 4.795186 3.771846 5.395144 5.780162 18 S 4.633724 4.015246 4.839698 5.834472 5.507927 19 O 4.403495 3.804801 5.210068 5.670448 5.077176 11 12 13 14 15 11 C 0.000000 12 H 1.102280 0.000000 13 H 1.099419 1.767202 0.000000 14 C 2.748617 2.704431 3.846736 0.000000 15 H 3.843198 3.784290 4.938736 1.106280 0.000000 16 H 2.777145 2.291088 3.826850 1.105973 1.804279 17 O 2.633524 2.811769 3.622655 1.448712 2.010933 18 S 1.882026 2.455053 2.484713 2.752307 3.589057 19 O 2.697255 3.594938 2.925964 3.784549 4.510691 16 17 18 19 16 H 0.000000 17 O 2.068126 0.000000 18 S 3.137332 1.672547 0.000000 19 O 4.394143 2.750729 1.453181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7845372 0.8585833 0.7100402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1356070342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000349 -0.000178 -0.000074 Rot= 1.000000 -0.000030 -0.000080 0.000028 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) = -0.679804084297E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300387 -0.000876786 -0.000348704 2 6 0.001581964 -0.002272832 -0.004805586 3 6 0.001956163 -0.002282390 -0.004091233 4 6 0.000249618 -0.000351417 0.000058715 5 6 -0.001256473 0.000580544 0.002221839 6 6 -0.001663033 0.000506394 0.002219728 7 1 -0.000102462 -0.000020152 0.000061557 8 1 -0.000040254 0.000004781 0.000130100 9 1 -0.000216186 0.000091976 0.000345911 10 1 -0.000287571 0.000117557 0.000358500 11 6 0.002057091 -0.002927302 -0.002659154 12 1 -0.000452547 -0.000807154 -0.000121706 13 1 -0.000019539 -0.000355433 -0.000411025 14 6 0.000191026 0.000524974 -0.003632000 15 1 -0.000123278 -0.000098853 -0.000346458 16 1 -0.000108992 0.000120614 -0.000308872 17 8 0.001577193 0.002204075 -0.001617463 18 16 0.002115382 -0.000344308 0.012169389 19 8 -0.005157717 0.006185716 0.000776461 ------------------------------------------------------------------- Cartesian Forces: Max 0.012169389 RMS 0.002427426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 18 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26497 NET REACTION COORDINATE UP TO THIS POINT = 4.77941 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459707 -1.383832 0.583640 2 6 0 -0.522629 -0.361191 0.795274 3 6 0 -0.772284 0.928367 0.280868 4 6 0 -1.940570 1.187501 -0.445736 5 6 0 -2.833459 0.147342 -0.708057 6 6 0 -2.590312 -1.133926 -0.194942 7 1 0 -1.277769 -2.381013 0.979554 8 1 0 -2.128431 2.183952 -0.842237 9 1 0 -3.713200 0.327032 -1.323188 10 1 0 -3.283726 -1.944810 -0.416269 11 6 0 0.833949 -0.635683 1.324240 12 1 0 1.125755 0.022022 2.159401 13 1 0 0.970178 -1.669990 1.674996 14 6 0 0.365858 1.895905 0.333774 15 1 0 0.194772 2.827808 -0.237641 16 1 0 0.679190 2.150970 1.362941 17 8 0 1.507986 1.308322 -0.332103 18 16 0 1.973627 -0.289385 -0.118264 19 8 0 1.706803 -1.308909 -1.120322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403104 0.000000 3 C 2.431149 1.410639 0.000000 4 C 2.811156 2.439080 1.399999 0.000000 5 C 2.429026 2.803310 2.415867 1.395706 0.000000 6 C 1.395317 2.419289 2.790103 2.423652 1.401448 7 H 1.088219 2.164227 3.419894 3.899366 3.414789 8 H 3.899923 3.426047 2.162635 1.088770 2.159363 9 H 3.411932 3.891179 3.403467 2.156976 1.088402 10 H 2.154428 3.405781 3.879238 3.408271 2.159857 11 C 2.523703 1.481707 2.472825 3.762283 4.265354 12 H 3.338273 2.173675 2.820089 4.188965 4.890133 13 H 2.679046 2.171483 3.425088 4.597306 4.842447 14 C 3.761887 2.469184 1.494756 2.535563 3.791901 15 H 4.598882 3.428016 2.193610 2.700666 4.071409 16 H 4.204404 2.842106 2.184586 3.326068 4.543375 17 O 4.110168 2.860358 2.391596 3.452543 4.509697 18 S 3.671276 2.659135 3.030223 4.196352 4.862783 19 O 3.596650 3.088373 3.621410 4.471069 4.785876 6 7 8 9 10 6 C 0.000000 7 H 2.158110 0.000000 8 H 3.411838 4.988132 0.000000 9 H 2.160606 4.308997 2.488164 0.000000 10 H 1.089652 2.482430 4.308461 2.483590 0.000000 11 C 3.779117 2.761220 4.628138 5.349043 4.658158 12 H 4.548440 3.597714 4.926814 5.969669 5.472297 13 H 4.057231 2.458141 5.548938 5.908573 4.748117 14 C 4.265953 4.627156 2.772625 4.673927 5.350992 15 H 4.842918 5.548131 2.485429 4.764927 5.908447 16 H 4.889497 4.951317 3.570242 5.462154 5.970402 17 O 4.772781 4.805421 3.774983 5.404254 5.792276 18 S 4.642054 4.018916 4.844420 5.845666 5.519873 19 O 4.399107 3.803493 5.194846 5.665147 5.079906 11 12 13 14 15 11 C 0.000000 12 H 1.102371 0.000000 13 H 1.100627 1.766850 0.000000 14 C 2.758454 2.724297 3.857420 0.000000 15 H 3.852764 3.805913 4.948699 1.106449 0.000000 16 H 2.791216 2.316504 3.844709 1.105631 1.804060 17 O 2.641392 2.829887 3.631532 1.446756 2.010545 18 S 1.870723 2.450228 2.475634 2.750409 3.591026 19 O 2.681602 3.586862 2.913212 3.766080 4.491969 16 17 18 19 16 H 0.000000 17 O 2.066430 0.000000 18 S 3.134464 1.677860 0.000000 19 O 4.381021 2.740568 1.454216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7917223 0.8589824 0.7095072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2362222433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000426 -0.000231 -0.000034 Rot= 1.000000 -0.000009 -0.000079 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) = -0.690623172342E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412999 -0.000827719 -0.000663730 2 6 0.000871934 -0.001800010 -0.003792479 3 6 0.001550371 -0.001799240 -0.003466631 4 6 0.000121419 -0.000526724 -0.000227525 5 6 -0.001504999 0.000456352 0.002114002 6 6 -0.001791535 0.000319662 0.002068547 7 1 -0.000075491 -0.000052105 -0.000004607 8 1 -0.000023848 -0.000024971 0.000052203 9 1 -0.000222697 0.000090706 0.000362782 10 1 -0.000275690 0.000117464 0.000359010 11 6 0.001074157 -0.002591084 -0.001047652 12 1 -0.000471365 -0.000619025 0.000057252 13 1 -0.000049194 -0.000181835 -0.000357353 14 6 0.000331543 -0.000002272 -0.003378528 15 1 -0.000072894 -0.000105765 -0.000351883 16 1 -0.000181884 0.000209635 -0.000050446 17 8 0.002249910 0.001102577 -0.001189728 18 16 0.003177868 0.000296518 0.009182183 19 8 -0.004294606 0.005937838 0.000334583 ------------------------------------------------------------------- Cartesian Forces: Max 0.009182183 RMS 0.002009287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 19 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26516 NET REACTION COORDINATE UP TO THIS POINT = 5.04456 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460871 -1.386619 0.581403 2 6 0 -0.519489 -0.367107 0.784704 3 6 0 -0.767507 0.922837 0.270059 4 6 0 -1.940195 1.185811 -0.446935 5 6 0 -2.838932 0.148436 -0.701128 6 6 0 -2.596839 -1.132881 -0.188511 7 1 0 -1.280718 -2.383606 0.978512 8 1 0 -2.128807 2.183013 -0.841124 9 1 0 -3.723144 0.331084 -1.309050 10 1 0 -3.295666 -1.941081 -0.402529 11 6 0 0.834262 -0.643508 1.321510 12 1 0 1.114559 0.005822 2.167371 13 1 0 0.969212 -1.681498 1.662810 14 6 0 0.367059 1.895301 0.323254 15 1 0 0.192689 2.824136 -0.252665 16 1 0 0.670230 2.158718 1.356796 17 8 0 1.514037 1.311545 -0.334348 18 16 0 1.978322 -0.288950 -0.107901 19 8 0 1.696938 -1.295114 -1.120419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402475 0.000000 3 C 2.431312 1.410790 0.000000 4 C 2.811517 2.438625 1.399440 0.000000 5 C 2.429060 2.802373 2.415306 1.395883 0.000000 6 C 1.395555 2.418458 2.789752 2.423695 1.401127 7 H 1.088179 2.164093 3.420213 3.899685 3.414741 8 H 3.900256 3.425834 2.162385 1.088748 2.159487 9 H 3.412066 3.890331 3.402873 2.157014 1.088467 10 H 2.154536 3.405007 3.878916 3.408332 2.159594 11 C 2.523413 1.482296 2.474803 3.764494 4.267387 12 H 3.329719 2.172777 2.825400 4.190286 4.886585 13 H 2.676135 2.171387 3.426150 4.597513 4.841365 14 C 3.765498 2.473337 1.495245 2.533770 3.792002 15 H 4.600043 3.430360 2.193207 2.696487 4.068319 16 H 4.208591 2.850002 2.185289 3.318782 4.537676 17 O 4.119317 2.864503 2.392038 3.458353 4.520585 18 S 3.675332 2.653660 3.025038 4.200552 4.873311 19 O 3.588361 3.066470 3.595305 4.453909 4.778468 6 7 8 9 10 6 C 0.000000 7 H 2.158340 0.000000 8 H 3.411761 4.988421 0.000000 9 H 2.160408 4.309052 2.488073 0.000000 10 H 1.089656 2.482564 4.308373 2.483395 0.000000 11 C 3.780490 2.760205 4.630981 5.351600 4.659648 12 H 4.541068 3.586098 4.930581 5.966127 5.463049 13 H 4.055254 2.454262 5.549941 5.907676 4.745756 14 C 4.268077 4.631801 2.769098 4.673431 5.353517 15 H 4.841856 5.550433 2.479247 4.760778 5.907485 16 H 4.888388 4.958023 3.558939 5.454238 5.969247 17 O 4.784954 4.815433 3.779760 5.416587 5.806674 18 S 4.653043 4.023582 4.849405 5.859515 5.534555 19 O 4.396737 3.802205 5.178001 5.661925 5.085149 11 12 13 14 15 11 C 0.000000 12 H 1.102577 0.000000 13 H 1.100963 1.767132 0.000000 14 C 2.767733 2.744022 3.866586 0.000000 15 H 3.861891 3.827442 4.957093 1.106717 0.000000 16 H 2.807244 2.342951 3.863973 1.108833 1.805877 17 O 2.650696 2.850105 3.639200 1.445258 2.010116 18 S 1.864886 2.451497 2.468382 2.748275 3.591761 19 O 2.670547 3.583457 2.902627 3.745866 4.470345 16 17 18 19 16 H 0.000000 17 O 2.071155 0.000000 18 S 3.138076 1.681791 0.000000 19 O 4.372605 2.728741 1.454901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7988244 0.8584239 0.7086176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2775782745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000521 -0.000211 0.000020 Rot= 1.000000 0.000002 -0.000068 0.000033 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) = -0.699813604950E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000559760 -0.000792647 -0.000771448 2 6 0.000594225 -0.001372733 -0.002940176 3 6 0.001453454 -0.001531575 -0.002928464 4 6 -0.000039977 -0.000634166 -0.000440189 5 6 -0.001641841 0.000363068 0.002012595 6 6 -0.001860684 0.000237988 0.001870895 7 1 -0.000051276 -0.000063315 -0.000052918 8 1 -0.000009231 -0.000040961 -0.000027927 9 1 -0.000209356 0.000085087 0.000373662 10 1 -0.000258400 0.000110091 0.000340967 11 6 0.000576166 -0.001872167 -0.000578067 12 1 -0.000375095 -0.000566835 -0.000094624 13 1 -0.000112191 -0.000221111 -0.000135639 14 6 0.000423723 -0.000052159 -0.001983822 15 1 0.000048579 -0.000170005 -0.000308352 16 1 -0.000243762 -0.000334010 -0.001552717 17 8 0.002440438 0.000518195 -0.000204600 18 16 0.003276378 0.000826390 0.007500056 19 8 -0.003451390 0.005510867 -0.000079233 ------------------------------------------------------------------- Cartesian Forces: Max 0.007500056 RMS 0.001717383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 20 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 5.30991 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462501 -1.389344 0.578553 2 6 0 -0.517020 -0.372108 0.775016 3 6 0 -0.763221 0.917582 0.259889 4 6 0 -1.940466 1.183602 -0.448778 5 6 0 -2.845266 0.149484 -0.694030 6 6 0 -2.603954 -1.132106 -0.181950 7 1 0 -1.283062 -2.386433 0.975689 8 1 0 -2.128971 2.181050 -0.842389 9 1 0 -3.735659 0.335362 -1.292058 10 1 0 -3.309903 -1.936819 -0.386226 11 6 0 0.834325 -0.650476 1.318904 12 1 0 1.105363 -0.009384 2.173537 13 1 0 0.965183 -1.692033 1.654076 14 6 0 0.368071 1.893852 0.312387 15 1 0 0.191122 2.819724 -0.267586 16 1 0 0.679485 2.154027 1.330153 17 8 0 1.520924 1.313010 -0.334204 18 16 0 1.982928 -0.287757 -0.097992 19 8 0 1.688680 -1.280663 -1.121149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402605 0.000000 3 C 2.431552 1.410415 0.000000 4 C 2.811390 2.438053 1.399600 0.000000 5 C 2.428887 2.801942 2.415542 1.395784 0.000000 6 C 1.395511 2.418403 2.790114 2.423617 1.401045 7 H 1.088165 2.164393 3.420398 3.899543 3.414573 8 H 3.900125 3.425347 2.162554 1.088745 2.159248 9 H 3.411897 3.890109 3.403367 2.157163 1.088572 10 H 2.154860 3.405437 3.879518 3.408269 2.159465 11 C 2.523778 1.483049 2.476383 3.766697 4.269803 12 H 3.322979 2.172454 2.830711 4.192472 4.884224 13 H 2.672456 2.170686 3.426548 4.597181 4.839866 14 C 3.768449 2.476284 1.495219 2.532423 3.792259 15 H 4.600725 3.431658 2.192520 2.693212 4.065918 16 H 4.208145 2.849764 2.180748 3.312168 4.532039 17 O 4.127549 2.867613 2.393037 3.465702 4.532866 18 S 3.679971 2.649339 3.020307 4.204874 4.884454 19 O 3.582003 3.047298 3.570906 4.437948 4.773302 6 7 8 9 10 6 C 0.000000 7 H 2.158291 0.000000 8 H 3.411568 4.988274 0.000000 9 H 2.160222 4.308837 2.488014 0.000000 10 H 1.089796 2.482952 4.308077 2.482862 0.000000 11 C 3.782365 2.759469 4.633557 5.354788 4.662271 12 H 4.535180 3.576280 4.935051 5.963614 5.455453 13 H 4.052561 2.448879 5.550397 5.906603 4.743323 14 C 4.270096 4.635412 2.766082 4.673728 5.356266 15 H 4.841151 5.551849 2.474093 4.758278 5.907280 16 H 4.885294 4.959134 3.550788 5.447662 5.966254 17 O 4.797540 4.823280 3.785958 5.431845 5.822455 18 S 4.664703 4.027893 4.853540 5.875058 5.551265 19 O 4.396689 3.801409 5.160972 5.662527 5.094751 11 12 13 14 15 11 C 0.000000 12 H 1.102206 0.000000 13 H 1.101956 1.766579 0.000000 14 C 2.775621 2.762206 3.874951 0.000000 15 H 3.869490 3.846917 4.964666 1.106761 0.000000 16 H 2.808797 2.360723 3.870236 1.095681 1.798450 17 O 2.656965 2.865341 3.645873 1.443789 2.010721 18 S 1.859690 2.451011 2.465267 2.745103 3.591068 19 O 2.660999 3.579297 2.897334 3.725128 4.447969 16 17 18 19 16 H 0.000000 17 O 2.045828 0.000000 18 S 3.114622 1.682765 0.000000 19 O 4.338715 2.715615 1.455780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077072 0.8574321 0.7076144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3723805607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000379 -0.000346 -0.000171 Rot= 1.000000 0.000067 -0.000110 0.000070 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) = -0.706940839408E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476143 -0.000582156 -0.000784142 2 6 0.000340175 -0.001472096 -0.002220573 3 6 0.000630541 -0.001277951 -0.002708916 4 6 0.000060633 -0.000712860 -0.000561187 5 6 -0.001782815 0.000382440 0.002038088 6 6 -0.001945296 0.000168131 0.001899180 7 1 -0.000028277 -0.000044261 -0.000066132 8 1 0.000003982 -0.000032778 -0.000042048 9 1 -0.000104337 0.000079010 0.000295564 10 1 -0.000109755 0.000105286 0.000243072 11 6 -0.000271040 -0.001778223 -0.000059984 12 1 -0.000311178 -0.000339617 0.000010212 13 1 0.000011531 0.000033068 -0.000221146 14 6 -0.000111353 -0.001580891 -0.006089484 15 1 -0.000037069 -0.000064460 -0.000494909 16 1 -0.000219184 0.002038030 0.005151260 17 8 0.003509691 -0.000548832 -0.001760086 18 16 0.003441464 0.000460843 0.005640073 19 8 -0.002601571 0.005167317 -0.000268843 ------------------------------------------------------------------- Cartesian Forces: Max 0.006089484 RMS 0.001877345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 21 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26505 NET REACTION COORDINATE UP TO THIS POINT = 5.57496 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463790 -1.391796 0.575713 2 6 0 -0.516241 -0.377077 0.767994 3 6 0 -0.760112 0.912893 0.250761 4 6 0 -1.939553 1.181427 -0.451286 5 6 0 -2.851359 0.150445 -0.687003 6 6 0 -2.610818 -1.131162 -0.176077 7 1 0 -1.285793 -2.390232 0.970458 8 1 0 -2.128224 2.178550 -0.845364 9 1 0 -3.752148 0.342212 -1.268373 10 1 0 -3.326903 -1.931118 -0.365495 11 6 0 0.831950 -0.656915 1.319601 12 1 0 1.093872 -0.028553 2.181641 13 1 0 0.960721 -1.704000 1.641551 14 6 0 0.369587 1.892540 0.302728 15 1 0 0.190807 2.810302 -0.292279 16 1 0 0.646489 2.182833 1.351717 17 8 0 1.529083 1.315396 -0.335753 18 16 0 1.987861 -0.287469 -0.091031 19 8 0 1.683730 -1.268175 -1.122147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401598 0.000000 3 C 2.431532 1.411037 0.000000 4 C 2.811148 2.437498 1.398593 0.000000 5 C 2.428643 2.801441 2.415376 1.396379 0.000000 6 C 1.395991 2.418092 2.790244 2.423717 1.400508 7 H 1.088292 2.164716 3.421248 3.899424 3.413680 8 H 3.899782 3.425295 2.162200 1.088645 2.158984 9 H 3.412334 3.890407 3.403782 2.158105 1.089123 10 H 2.155906 3.405828 3.880282 3.408817 2.159262 11 C 2.522666 1.483307 2.478180 3.767861 4.271423 12 H 3.313468 2.170790 2.837582 4.195000 4.881189 13 H 2.666784 2.169156 3.426906 4.595350 4.836639 14 C 3.771294 2.480388 1.496204 2.531076 3.793277 15 H 4.598775 3.432708 2.190731 2.686438 4.060224 16 H 4.222965 2.871552 2.191661 3.307755 4.530112 17 O 4.137264 2.875078 2.397169 3.473144 4.546290 18 S 3.684831 2.648864 3.018119 4.208565 4.895405 19 O 3.578393 3.034231 3.551660 4.424792 4.771673 6 7 8 9 10 6 C 0.000000 7 H 2.157658 0.000000 8 H 3.411016 4.988052 0.000000 9 H 2.160226 4.308308 2.487610 0.000000 10 H 1.090223 2.482274 4.307722 2.482750 0.000000 11 C 3.783466 2.758827 4.635684 5.358155 4.664676 12 H 4.527616 3.564730 4.941251 5.960200 5.445265 13 H 4.048185 2.442971 5.549821 5.904725 4.739571 14 C 4.272568 4.639858 2.763869 4.675529 5.360123 15 H 4.837121 5.551613 2.466357 4.753012 5.904295 16 H 4.891499 4.979156 3.539239 5.440659 5.971704 17 O 4.811436 4.833363 3.792180 5.450529 5.841347 18 S 4.676205 4.033011 4.857203 5.893245 5.569885 19 O 4.399655 3.802115 5.146602 5.671287 5.110622 11 12 13 14 15 11 C 0.000000 12 H 1.098433 0.000000 13 H 1.103005 1.765375 0.000000 14 C 2.783439 2.783074 3.882909 0.000000 15 H 3.876960 3.872326 4.971055 1.108279 0.000000 16 H 2.845979 2.403987 3.910270 1.123087 1.817715 17 O 2.667621 2.886673 3.653699 1.444016 2.006892 18 S 1.860780 2.455869 2.462400 2.743409 3.586933 19 O 2.657311 3.577654 2.889760 3.707743 4.421705 16 17 18 19 16 H 0.000000 17 O 2.092600 0.000000 18 S 3.159619 1.685094 0.000000 19 O 4.370964 2.705026 1.455156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8126023 0.8556820 0.7061903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2515507432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000906 -0.000059 0.000296 Rot= 1.000000 -0.000009 -0.000067 0.000014 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) = -0.712069671315E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946330 -0.000940192 -0.000991517 2 6 0.000547897 -0.000714021 -0.002009078 3 6 0.001954032 -0.001236740 -0.002173650 4 6 -0.000510553 -0.000860393 -0.000899860 5 6 -0.002249395 0.000595621 0.002403666 6 6 -0.002424946 0.000258561 0.002259221 7 1 0.000053578 0.000059668 0.000016772 8 1 0.000035538 0.000025817 -0.000088162 9 1 0.000387094 -0.000053688 0.000043906 10 1 0.000315480 0.000135858 -0.000066395 11 6 -0.000253326 -0.002620527 -0.002043444 12 1 0.000204688 0.000750514 0.000946636 13 1 0.000077253 0.000364624 -0.000043341 14 6 0.000860382 0.001500370 0.002374666 15 1 0.000362937 -0.000361714 0.000485389 16 1 -0.000549235 -0.002850844 -0.008332098 17 8 0.001440203 0.000500750 0.002805752 18 16 0.002934802 0.001218984 0.006350403 19 8 -0.002240098 0.004227351 -0.001038866 ------------------------------------------------------------------- Cartesian Forces: Max 0.008332098 RMS 0.001992755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 22 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25716 NET REACTION COORDINATE UP TO THIS POINT = 5.83212 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465919 -1.394205 0.572889 2 6 0 -0.514913 -0.381133 0.760001 3 6 0 -0.756607 0.908414 0.241273 4 6 0 -1.939950 1.178835 -0.454484 5 6 0 -2.859043 0.151783 -0.678704 6 6 0 -2.619120 -1.130146 -0.168267 7 1 0 -1.286016 -2.392740 0.966012 8 1 0 -2.125718 2.175337 -0.851779 9 1 0 -3.760554 0.345216 -1.256918 10 1 0 -3.335869 -1.928962 -0.355454 11 6 0 0.831872 -0.661953 1.316061 12 1 0 1.079369 -0.036036 2.192898 13 1 0 0.963282 -1.709134 1.632686 14 6 0 0.369156 1.891727 0.292686 15 1 0 0.191499 2.806703 -0.304848 16 1 0 0.654513 2.175564 1.320510 17 8 0 1.536285 1.315599 -0.332328 18 16 0 1.992787 -0.286796 -0.082639 19 8 0 1.678478 -1.255430 -1.124672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402049 0.000000 3 C 2.432108 1.410825 0.000000 4 C 2.810825 2.437049 1.399109 0.000000 5 C 2.428448 2.801574 2.416419 1.396367 0.000000 6 C 1.396035 2.418759 2.791488 2.423754 1.400518 7 H 1.088110 2.164164 3.420985 3.898921 3.413811 8 H 3.899570 3.424627 2.162018 1.088747 2.159280 9 H 3.411617 3.889696 3.403743 2.157179 1.088334 10 H 2.155110 3.405556 3.880642 3.408343 2.159018 11 C 2.523558 1.483877 2.478808 3.769129 4.273653 12 H 3.308707 2.171179 2.841062 4.195334 4.877752 13 H 2.668964 2.170305 3.427187 4.596237 4.838978 14 C 3.774038 2.483113 1.495624 2.529515 3.793714 15 H 4.600553 3.434417 2.191040 2.686154 4.061302 16 H 4.218818 2.866780 2.182128 3.297774 4.520799 17 O 4.144356 2.877411 2.398368 3.481068 4.559972 18 S 3.690355 2.647168 3.015396 4.213403 4.907942 19 O 3.576060 3.021151 3.532374 4.412235 4.771607 6 7 8 9 10 6 C 0.000000 7 H 2.158217 0.000000 8 H 3.411283 4.987664 0.000000 9 H 2.159798 4.308267 2.487201 0.000000 10 H 1.089438 2.482591 4.307676 2.482919 0.000000 11 C 3.785735 2.757464 4.636495 5.359571 4.665763 12 H 4.522278 3.557295 4.942956 5.955791 5.437977 13 H 4.051206 2.443587 5.550099 5.906336 4.741701 14 C 4.274809 4.642157 2.759462 4.674128 5.361433 15 H 4.839113 5.552689 2.463179 4.752271 5.905203 16 H 4.884757 4.976016 3.528247 5.430113 5.964826 17 O 4.824518 4.837649 3.797268 5.463791 5.853682 18 S 4.689165 4.035495 4.859605 5.905871 5.582627 19 O 4.404516 3.801665 5.129966 5.671211 5.117521 11 12 13 14 15 11 C 0.000000 12 H 1.105382 0.000000 13 H 1.101865 1.768211 0.000000 14 C 2.789746 2.798478 3.887773 0.000000 15 H 3.881882 3.886929 4.974181 1.107155 0.000000 16 H 2.843059 2.415107 3.909434 1.103818 1.804025 17 O 2.669100 2.900423 3.652207 1.443868 2.008133 18 S 1.856025 2.464809 2.454642 2.742810 3.586607 19 O 2.650686 3.584986 2.884506 3.691589 4.402743 16 17 18 19 16 H 0.000000 17 O 2.061294 0.000000 18 S 3.134170 1.684757 0.000000 19 O 4.335798 2.694108 1.457009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8209272 0.8540352 0.7048455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3151329497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000199 -0.000270 -0.000330 Rot= 1.000000 0.000108 -0.000055 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) = -0.719661018842E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000732595 -0.000360936 -0.000683651 2 6 0.000391295 -0.001040158 -0.001800892 3 6 0.000414435 -0.001288849 -0.002242468 4 6 -0.000290823 -0.000889319 -0.000629952 5 6 -0.001540118 0.000496620 0.002035253 6 6 -0.001682369 0.000310559 0.001899509 7 1 -0.000027105 -0.000037266 0.000003580 8 1 -0.000057165 -0.000021235 -0.000057785 9 1 -0.000095700 0.000045969 0.000053190 10 1 -0.000112865 -0.000050352 0.000082086 11 6 -0.000477510 -0.000360146 0.000824113 12 1 -0.000005605 -0.000923241 -0.001880670 13 1 -0.000130465 -0.000198469 0.000277637 14 6 0.000880527 -0.001331757 -0.003494386 15 1 0.000042017 0.000010663 -0.000220101 16 1 -0.000156029 0.000457618 0.000973859 17 8 0.002407354 -0.000054026 0.000788720 18 16 0.002568744 0.000699251 0.004424342 19 8 -0.001396023 0.004535073 -0.000352384 ------------------------------------------------------------------- Cartesian Forces: Max 0.004535073 RMS 0.001353111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 23 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24746 NET REACTION COORDINATE UP TO THIS POINT = 6.07958 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469263 -1.396647 0.570884 2 6 0 -0.514210 -0.385926 0.752567 3 6 0 -0.753438 0.902841 0.230803 4 6 0 -1.940793 1.175947 -0.457494 5 6 0 -2.867216 0.153033 -0.670400 6 6 0 -2.627758 -1.129247 -0.160685 7 1 0 -1.288952 -2.395820 0.962443 8 1 0 -2.125050 2.171862 -0.857207 9 1 0 -3.772707 0.349291 -1.241753 10 1 0 -3.348227 -1.926223 -0.342472 11 6 0 0.828726 -0.667477 1.315371 12 1 0 1.084736 -0.045625 2.173036 13 1 0 0.955317 -1.714736 1.636773 14 6 0 0.372026 1.887401 0.280190 15 1 0 0.195591 2.798687 -0.323949 16 1 0 0.648982 2.178986 1.311826 17 8 0 1.545208 1.316828 -0.327803 18 16 0 1.997888 -0.285331 -0.075256 19 8 0 1.674356 -1.240802 -1.127248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402387 0.000000 3 C 2.432222 1.410812 0.000000 4 C 2.810363 2.436972 1.399339 0.000000 5 C 2.428284 2.802133 2.417113 1.396403 0.000000 6 C 1.395996 2.419430 2.792082 2.423621 1.400497 7 H 1.088199 2.164242 3.421000 3.898543 3.413758 8 H 3.899199 3.424684 2.162290 1.088838 2.159023 9 H 3.411716 3.890457 3.404530 2.157390 1.088520 10 H 2.155267 3.406358 3.881389 3.408454 2.159216 11 C 2.523233 1.483071 2.478998 3.769815 4.275104 12 H 3.303795 2.165679 2.837383 4.191151 4.872629 13 H 2.667562 2.169578 3.427580 4.596679 4.839769 14 C 3.776217 2.485271 1.496151 2.529719 3.795305 15 H 4.601444 3.435763 2.191492 2.686123 4.062056 16 H 4.221505 2.871335 2.182645 3.292949 4.516343 17 O 4.154229 2.882321 2.401500 3.491257 4.576164 18 S 3.697791 2.646895 3.012511 4.218371 4.920935 19 O 3.576350 3.009043 3.511936 4.399835 4.772564 6 7 8 9 10 6 C 0.000000 7 H 2.158245 0.000000 8 H 3.411039 4.987375 0.000000 9 H 2.160021 4.308497 2.486849 0.000000 10 H 1.089629 2.482728 4.307600 2.483315 0.000000 11 C 3.786721 2.756136 4.637536 5.361519 4.666886 12 H 4.516979 3.552935 4.939873 5.950756 5.432825 13 H 4.051183 2.440357 5.551058 5.907650 4.741585 14 C 4.277060 4.644383 2.758619 4.675565 5.363927 15 H 4.840106 5.553519 2.462244 4.752820 5.906248 16 H 4.883618 4.980613 3.521364 5.424010 5.963818 17 O 4.839924 4.845715 3.805542 5.481939 5.870545 18 S 4.702776 4.041572 4.862907 5.921421 5.598650 19 O 4.410768 3.805531 5.114165 5.675562 5.129524 11 12 13 14 15 11 C 0.000000 12 H 1.089876 0.000000 13 H 1.102758 1.757914 0.000000 14 C 2.794204 2.797750 3.893062 0.000000 15 H 3.886197 3.887882 4.979217 1.107500 0.000000 16 H 2.852135 2.424966 3.919248 1.107248 1.807029 17 O 2.674105 2.884876 3.660316 1.439293 2.004342 18 S 1.856562 2.438468 2.461951 2.736883 3.580683 19 O 2.647674 3.559210 2.895072 3.669141 4.376015 16 17 18 19 16 H 0.000000 17 O 2.057892 0.000000 18 S 3.133114 1.683927 0.000000 19 O 4.323821 2.682771 1.457493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8302811 0.8518273 0.7033210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3615090706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000334 -0.000222 -0.000269 Rot= 1.000000 0.000112 -0.000091 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) = -0.724639693726E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000538752 -0.000184041 -0.000532673 2 6 -0.000742556 -0.000869660 -0.001666567 3 6 0.000215915 -0.001076288 -0.002221382 4 6 -0.000132399 -0.000883230 -0.000582130 5 6 -0.001338906 0.000429238 0.001763330 6 6 -0.001566073 0.000231263 0.001669264 7 1 -0.000069905 0.000019105 0.000025316 8 1 -0.000030920 -0.000043114 -0.000008930 9 1 -0.000040548 0.000045684 0.000174088 10 1 -0.000083224 0.000049818 0.000172838 11 6 -0.000323100 -0.003454575 -0.004469432 12 1 0.000526501 0.003151973 0.005107169 13 1 0.000043463 -0.000052643 -0.000301344 14 6 -0.000456133 0.000110455 -0.001118445 15 1 -0.000152416 0.000042202 -0.000084741 16 1 -0.000741685 0.000300238 -0.000204542 17 8 0.003860281 -0.000927161 0.000138747 18 16 0.002147081 -0.001143518 0.002665160 19 8 -0.000576623 0.004254253 -0.000525726 ------------------------------------------------------------------- Cartesian Forces: Max 0.005107169 RMS 0.001570168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 24 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26203 NET REACTION COORDINATE UP TO THIS POINT = 6.34161 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471006 -1.398350 0.567931 2 6 0 -0.514099 -0.389739 0.744878 3 6 0 -0.751915 0.898327 0.221718 4 6 0 -1.941162 1.173054 -0.460777 5 6 0 -2.874333 0.153964 -0.662573 6 6 0 -2.635503 -1.128055 -0.153568 7 1 0 -1.292446 -2.398819 0.957552 8 1 0 -2.124997 2.167181 -0.865210 9 1 0 -3.790839 0.355817 -1.216228 10 1 0 -3.366712 -1.920308 -0.318898 11 6 0 0.830130 -0.670750 1.310468 12 1 0 1.060075 -0.047925 2.204567 13 1 0 0.950102 -1.719610 1.632765 14 6 0 0.370146 1.886966 0.272461 15 1 0 0.193733 2.789674 -0.347098 16 1 0 0.631606 2.192854 1.304076 17 8 0 1.556520 1.316806 -0.324543 18 16 0 2.001375 -0.286221 -0.068695 19 8 0 1.673559 -1.228270 -1.130162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401527 0.000000 3 C 2.431395 1.410449 0.000000 4 C 2.809165 2.435659 1.398422 0.000000 5 C 2.427580 2.801292 2.416755 1.396450 0.000000 6 C 1.396308 2.419230 2.791947 2.423136 1.399892 7 H 1.088405 2.165053 3.421227 3.897533 3.412311 8 H 3.898027 3.424211 2.162581 1.088876 2.157686 9 H 3.412031 3.890864 3.405447 2.158678 1.089617 10 H 2.156990 3.407588 3.882542 3.408989 2.159433 11 C 2.525073 1.485197 2.479969 3.770542 4.277393 12 H 3.302816 2.173834 2.847875 4.195506 4.872455 13 H 2.664366 2.168129 3.426588 4.594544 4.837888 14 C 3.777624 2.487660 1.496329 2.527736 3.795289 15 H 4.598716 3.435420 2.189748 2.680329 4.057034 16 H 4.226066 2.880127 2.182070 3.282352 4.507370 17 O 4.163472 2.888498 2.408817 3.503285 4.593357 18 S 3.701290 2.645793 3.011328 4.222180 4.931427 19 O 3.577811 3.000792 3.497558 4.390972 4.776246 6 7 8 9 10 6 C 0.000000 7 H 2.157135 0.000000 8 H 3.409638 4.986377 0.000000 9 H 2.160075 4.307588 2.485816 0.000000 10 H 1.090717 2.482111 4.306724 2.483109 0.000000 11 C 3.789874 2.759728 4.638988 5.365762 4.672228 12 H 4.514951 3.551915 4.947212 5.949472 5.428640 13 H 4.049382 2.438495 5.550068 5.907681 4.741745 14 C 4.278525 4.647743 2.756547 4.677008 5.367414 15 H 4.836386 5.552594 2.456104 4.749302 5.904362 16 H 4.881308 4.990543 3.507894 5.411531 5.961433 17 O 4.855887 4.854508 3.816940 5.505711 5.892126 18 S 4.713441 4.045430 4.866268 5.939595 5.616867 19 O 4.419478 3.811288 5.101795 5.690025 5.151834 11 12 13 14 15 11 C 0.000000 12 H 1.113642 0.000000 13 H 1.103800 1.770192 0.000000 14 C 2.798385 2.820078 3.897969 0.000000 15 H 3.889353 3.913249 4.982529 1.108989 0.000000 16 H 2.870485 2.452664 3.939143 1.107321 1.809504 17 O 2.674189 2.916393 3.663143 1.445331 2.006749 18 S 1.849802 2.471952 2.460639 2.738619 3.578576 19 O 2.641756 3.590263 2.898028 3.656628 4.352809 16 17 18 19 16 H 0.000000 17 O 2.067687 0.000000 18 S 3.147472 1.683166 0.000000 19 O 4.326114 2.672102 1.456582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372717 0.8494518 0.7016311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2476372545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000953 0.000009 0.000349 Rot= 1.000000 0.000183 -0.000053 0.000027 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) = -0.728863795554E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000976188 -0.000746991 -0.000495575 2 6 0.001040977 -0.001008366 -0.001324155 3 6 0.001046880 -0.000638991 -0.001979121 4 6 -0.000759950 -0.000641500 -0.001181479 5 6 -0.002283585 0.000566013 0.001885014 6 6 -0.002193969 -0.000019963 0.002163778 7 1 0.000118309 0.000156944 0.000068499 8 1 0.000045317 0.000081410 0.000133072 9 1 0.000679520 -0.000105789 -0.000010910 10 1 0.000586101 0.000283831 -0.000103718 11 6 -0.001871386 0.001218494 0.005068690 12 1 -0.000354055 -0.002644251 -0.005264487 13 1 0.000630040 0.000642705 -0.000626708 14 6 0.001656244 -0.000591497 -0.003418166 15 1 0.000168120 -0.000359382 0.000522494 16 1 -0.000033607 -0.000240671 -0.000891331 17 8 0.000061664 0.001015265 0.002839907 18 16 0.003215114 0.000038938 0.003980227 19 8 -0.000775546 0.002993804 -0.001366031 ------------------------------------------------------------------- Cartesian Forces: Max 0.005264487 RMS 0.001688263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 25 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25420 NET REACTION COORDINATE UP TO THIS POINT = 6.59580 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474251 -1.400807 0.566272 2 6 0 -0.513898 -0.394226 0.738342 3 6 0 -0.748587 0.894022 0.211508 4 6 0 -1.942169 1.170837 -0.463895 5 6 0 -2.882011 0.155645 -0.654412 6 6 0 -2.643875 -1.126910 -0.145408 7 1 0 -1.295120 -2.400423 0.956992 8 1 0 -2.124509 2.165657 -0.867237 9 1 0 -3.798049 0.359571 -1.204912 10 1 0 -3.375612 -1.917313 -0.307532 11 6 0 0.823823 -0.673847 1.314135 12 1 0 1.055449 -0.053616 2.190136 13 1 0 0.962973 -1.723539 1.614266 14 6 0 0.372213 1.884793 0.259206 15 1 0 0.195285 2.783013 -0.365463 16 1 0 0.623086 2.201315 1.289989 17 8 0 1.561682 1.317141 -0.315954 18 16 0 2.007629 -0.286476 -0.063637 19 8 0 1.672735 -1.215895 -1.134912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401817 0.000000 3 C 2.432836 1.411460 0.000000 4 C 2.809546 2.436136 1.399083 0.000000 5 C 2.427839 2.801800 2.417957 1.396501 0.000000 6 C 1.396256 2.419637 2.793505 2.423523 1.400264 7 H 1.088109 2.164010 3.421668 3.897626 3.412964 8 H 3.898391 3.424173 2.161922 1.088853 2.158531 9 H 3.411167 3.889742 3.404570 2.156744 1.088008 10 H 2.155339 3.406326 3.882559 3.408207 2.158963 11 C 2.523670 1.482977 2.479208 3.770273 4.277433 12 H 3.294122 2.164848 2.840340 4.186750 4.861978 13 H 2.672546 2.171511 3.427652 4.597392 4.843772 14 C 3.781387 2.491725 1.496694 2.527642 3.796659 15 H 4.599982 3.437467 2.189081 2.679088 4.056638 16 H 4.230588 2.886846 2.180280 3.273916 4.500130 17 O 4.169227 2.889351 2.407195 3.510023 4.605435 18 S 3.709718 2.648183 3.010981 4.229051 4.945003 19 O 3.582142 2.994258 3.482441 4.383411 4.780974 6 7 8 9 10 6 C 0.000000 7 H 2.157837 0.000000 8 H 3.410539 4.986460 0.000000 9 H 2.159697 4.307673 2.485298 0.000000 10 H 1.089247 2.482109 4.306875 2.483534 0.000000 11 C 3.789520 2.756544 4.638300 5.364256 4.670253 12 H 4.504634 3.543067 4.938100 5.937466 5.417196 13 H 4.057311 2.447276 5.551238 5.912227 4.749123 14 C 4.281454 4.650804 2.753430 4.675577 5.368742 15 H 4.837019 5.553215 2.452417 4.745994 5.903196 16 H 4.879598 4.996638 3.493447 5.400276 5.958587 17 O 4.867153 4.858188 3.822551 5.516692 5.902426 18 S 4.727526 4.051987 4.871682 5.951955 5.630133 19 O 4.429465 3.819336 5.091719 5.693546 5.163560 11 12 13 14 15 11 C 0.000000 12 H 1.098051 0.000000 13 H 1.100589 1.768848 0.000000 14 C 2.804187 2.820058 3.899390 0.000000 15 H 3.894353 3.913749 4.981735 1.108293 0.000000 16 H 2.882262 2.466154 3.952867 1.107085 1.806075 17 O 2.676874 2.900988 3.651019 1.438010 2.004562 18 S 1.857339 2.457715 2.443730 2.737375 3.577352 19 O 2.648074 3.576014 2.884344 3.639943 4.331994 16 17 18 19 16 H 0.000000 17 O 2.059557 0.000000 18 S 3.152517 1.683485 0.000000 19 O 4.319633 2.664451 1.457258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8439613 0.8470215 0.6999312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2738403168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000187 -0.000052 -0.000494 Rot= 1.000000 0.000088 -0.000100 0.000010 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) = -0.733890756567E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000827621 -0.000088773 -0.000140238 2 6 -0.000573350 -0.000229288 -0.001435768 3 6 -0.000164684 -0.001401592 -0.001776498 4 6 -0.000145659 -0.000721052 -0.000524145 5 6 -0.001155384 0.000176976 0.001786270 6 6 -0.001446105 0.000505906 0.001618465 7 1 0.000028547 -0.000017282 0.000029253 8 1 -0.000048362 -0.000014291 -0.000048101 9 1 -0.000170431 0.000001501 -0.000143447 10 1 -0.000073180 -0.000124531 -0.000054973 11 6 0.001312601 -0.000968340 -0.003697029 12 1 0.000440638 0.000630382 0.001334875 13 1 -0.000777465 -0.000800510 0.001268317 14 6 -0.001121324 -0.000122937 -0.001170983 15 1 0.000148039 -0.000071776 -0.000069075 16 1 -0.000186243 -0.000025786 -0.000168771 17 8 0.004038343 -0.000199078 0.000581622 18 16 0.000835651 0.000383950 0.003254322 19 8 -0.000114012 0.003086522 -0.000644096 ------------------------------------------------------------------- Cartesian Forces: Max 0.004038343 RMS 0.001192777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 26 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24928 NET REACTION COORDINATE UP TO THIS POINT = 6.84509 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478255 -1.401749 0.566334 2 6 0 -0.514098 -0.397218 0.731160 3 6 0 -0.748128 0.888856 0.201909 4 6 0 -1.944026 1.167790 -0.467703 5 6 0 -2.890345 0.156209 -0.646628 6 6 0 -2.652614 -1.125669 -0.137059 7 1 0 -1.297665 -2.401858 0.955288 8 1 0 -2.124739 2.161519 -0.874729 9 1 0 -3.809471 0.361795 -1.191948 10 1 0 -3.386884 -1.915040 -0.294173 11 6 0 0.826847 -0.678283 1.304703 12 1 0 1.055736 -0.058871 2.186186 13 1 0 0.949318 -1.728058 1.624288 14 6 0 0.369782 1.882700 0.250617 15 1 0 0.198863 2.774362 -0.384785 16 1 0 0.612537 2.206383 1.280549 17 8 0 1.576148 1.318556 -0.310592 18 16 0 2.010121 -0.286576 -0.055944 19 8 0 1.672738 -1.203544 -1.138484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402087 0.000000 3 C 2.431617 1.410271 0.000000 4 C 2.808684 2.435409 1.398698 0.000000 5 C 2.427449 2.801988 2.417826 1.396721 0.000000 6 C 1.396460 2.420268 2.792898 2.423093 1.399782 7 H 1.088171 2.163976 3.420289 3.896803 3.412693 8 H 3.897625 3.423475 2.161915 1.088955 2.158576 9 H 3.411189 3.890236 3.404769 2.157324 1.088316 10 H 2.155645 3.407051 3.882134 3.408195 2.158900 11 C 2.526279 1.485288 2.480449 3.771889 4.280372 12 H 3.293684 2.167016 2.844199 4.188842 4.862371 13 H 2.668118 2.170345 3.428225 4.597151 4.842575 14 C 3.781867 2.492026 1.496603 2.526022 3.796610 15 H 4.599701 3.436941 2.190007 2.679537 4.057892 16 H 4.230854 2.889614 2.179621 3.266660 4.493039 17 O 4.183113 2.897975 2.418586 3.526902 4.627476 18 S 3.714782 2.646404 3.009330 4.233202 4.955758 19 O 3.588098 2.987973 3.469205 4.376546 4.786709 6 7 8 9 10 6 C 0.000000 7 H 2.158186 0.000000 8 H 3.410046 4.985722 0.000000 9 H 2.159551 4.307850 2.485550 0.000000 10 H 1.089469 2.482535 4.306784 2.483658 0.000000 11 C 3.792820 2.757962 4.639640 5.367539 4.673489 12 H 4.504152 3.541638 4.941128 5.937928 5.416126 13 H 4.054520 2.439365 5.551911 5.911408 4.745325 14 C 4.281992 4.651277 2.750778 4.675500 5.369559 15 H 4.837616 5.552355 2.452498 4.747497 5.903921 16 H 4.875797 4.999055 3.484237 5.391651 5.954934 17 O 4.887411 4.868546 3.837369 5.540494 5.923521 18 S 4.738328 4.054437 4.874489 5.964775 5.642367 19 O 4.440449 3.826635 5.080752 5.701558 5.178694 11 12 13 14 15 11 C 0.000000 12 H 1.101396 0.000000 13 H 1.104156 1.764437 0.000000 14 C 2.806892 2.826067 3.906457 0.000000 15 H 3.894803 3.920629 4.987117 1.108156 0.000000 16 H 2.892717 2.479512 3.963761 1.106553 1.807501 17 O 2.675444 2.898627 3.663132 1.445175 2.005440 18 S 1.845246 2.447416 2.454863 2.736868 3.571853 19 O 2.638294 3.569930 2.903681 3.626596 4.308608 16 17 18 19 16 H 0.000000 17 O 2.061192 0.000000 18 S 3.155044 1.682150 0.000000 19 O 4.313160 2.656261 1.458269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8526529 0.8443491 0.6979363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2061481322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000491 -0.000171 -0.000058 Rot= 1.000000 0.000180 -0.000043 0.000035 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) = -0.738107480290E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494514 -0.000037130 -0.000094158 2 6 0.000172053 -0.001190498 -0.001114303 3 6 0.000824747 -0.000248844 -0.001810849 4 6 -0.000773698 -0.000685302 -0.000673978 5 6 -0.001038478 0.000508966 0.001262042 6 6 -0.001183892 0.000049477 0.001715964 7 1 -0.000062542 0.000026502 0.000070947 8 1 -0.000046931 -0.000032030 -0.000005974 9 1 -0.000073855 0.000032796 -0.000005880 10 1 -0.000052701 -0.000028679 0.000074135 11 6 -0.002241655 -0.001188260 0.001020109 12 1 0.000008862 0.000325450 0.000479152 13 1 0.000153109 0.000514475 -0.000494680 14 6 0.002354892 -0.000947650 -0.003053822 15 1 -0.000126616 -0.000081850 0.000161408 16 1 -0.000196560 0.000027096 -0.000152364 17 8 -0.000670406 0.001040523 0.002940900 18 16 0.003231754 -0.001038218 0.000424912 19 8 0.000216431 0.002953176 -0.000743561 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231754 RMS 0.001117846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 27 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 7.10397 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481172 -1.403273 0.565119 2 6 0 -0.513999 -0.401063 0.723982 3 6 0 -0.744096 0.885047 0.190749 4 6 0 -1.945123 1.165364 -0.470748 5 6 0 -2.897094 0.157320 -0.639163 6 6 0 -2.660366 -1.124615 -0.128960 7 1 0 -1.303064 -2.403173 0.956063 8 1 0 -2.125862 2.157424 -0.881712 9 1 0 -3.823900 0.366687 -1.171914 10 1 0 -3.402510 -1.910336 -0.273042 11 6 0 0.819172 -0.682819 1.309824 12 1 0 1.042667 -0.066517 2.198094 13 1 0 0.935959 -1.732480 1.629676 14 6 0 0.375862 1.878703 0.237430 15 1 0 0.202866 2.764478 -0.406969 16 1 0 0.599869 2.215247 1.269709 17 8 0 1.577748 1.320203 -0.299214 18 16 0 2.016663 -0.286341 -0.054171 19 8 0 1.674567 -1.191616 -1.143289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401815 0.000000 3 C 2.433073 1.411156 0.000000 4 C 2.808232 2.434993 1.399508 0.000000 5 C 2.427052 2.801625 2.419451 1.396698 0.000000 6 C 1.396386 2.420316 2.795183 2.423303 1.399895 7 H 1.088283 2.164470 3.422067 3.896471 3.412009 8 H 3.897116 3.423772 2.162959 1.088917 2.157324 9 H 3.411512 3.890926 3.407453 2.158546 1.089324 10 H 2.156656 3.408145 3.885412 3.409251 2.159789 11 C 2.522939 1.483220 2.480794 3.771942 4.279605 12 H 3.289876 2.169823 2.850864 4.191317 4.860231 13 H 2.661613 2.166871 3.427032 4.594553 4.838520 14 C 3.785144 2.495179 1.497944 2.529296 3.800502 15 H 4.599032 3.437092 2.187754 2.678636 4.057209 16 H 4.233305 2.895445 2.177115 3.257059 4.484151 17 O 4.185855 2.895702 2.412547 3.530442 4.635955 18 S 3.723695 2.650082 3.008975 4.239898 4.968306 19 O 3.594738 2.983537 3.455737 4.371478 4.793105 6 7 8 9 10 6 C 0.000000 7 H 2.157372 0.000000 8 H 3.409416 4.985325 0.000000 9 H 2.159987 4.307554 2.484812 0.000000 10 H 1.090364 2.482188 4.306620 2.484023 0.000000 11 C 3.791104 2.754751 4.641448 5.368296 4.672778 12 H 4.499689 3.536248 4.946786 5.935325 5.409784 13 H 4.049180 2.432449 5.550962 5.908609 4.740705 14 C 4.286355 4.655071 2.754775 4.680859 5.375266 15 H 4.837400 5.552504 2.452931 4.748620 5.905130 16 H 4.872380 5.004931 3.472976 5.380375 5.951433 17 O 4.895685 4.872199 3.841480 5.554151 5.936331 18 S 4.752147 4.064743 4.880300 5.982305 5.661510 19 O 4.452527 3.839457 5.072253 5.715090 5.201018 11 12 13 14 15 11 C 0.000000 12 H 1.103993 0.000000 13 H 1.103510 1.763496 0.000000 14 C 2.812107 2.841252 3.910588 0.000000 15 H 3.900137 3.937785 4.990790 1.108953 0.000000 16 H 2.906628 2.502882 3.978327 1.108622 1.808457 17 O 2.678906 2.906175 3.667613 1.429838 1.996958 18 S 1.857865 2.463673 2.468720 2.732155 3.566767 19 O 2.647327 3.581897 2.920173 3.608307 4.284712 16 17 18 19 16 H 0.000000 17 O 2.053988 0.000000 18 S 3.165107 1.683353 0.000000 19 O 4.310945 2.651617 1.456960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8580461 0.8416851 0.6963346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1619344671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000767 -0.000117 0.000203 Rot= 1.000000 0.000208 -0.000056 0.000053 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) = -0.740817351693E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000994872 -0.000136809 -0.000077462 2 6 -0.000401521 0.000152158 -0.001055643 3 6 -0.000800116 -0.001213035 -0.001656144 4 6 0.000237744 -0.000730640 -0.000795880 5 6 -0.001498489 0.000298468 0.001476750 6 6 -0.001634311 0.000144254 0.001654917 7 1 0.000061600 0.000098379 0.000040295 8 1 0.000049766 0.000061569 0.000154953 9 1 0.000517922 -0.000054305 0.000037051 10 1 0.000421613 0.000261135 -0.000089465 11 6 0.001393662 -0.000376360 -0.000596010 12 1 -0.000113641 -0.000124004 -0.001417959 13 1 0.000730201 0.000528634 -0.000843350 14 6 -0.004667099 0.001722863 0.000532991 15 1 -0.000153088 0.000265200 0.000147616 16 1 -0.000227456 0.000015767 -0.000458134 17 8 0.007147448 -0.002056908 -0.000555015 18 16 -0.000412806 -0.001124848 0.004510477 19 8 0.000343443 0.002268482 -0.001009990 ------------------------------------------------------------------- Cartesian Forces: Max 0.007147448 RMS 0.001533325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 28 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.36513 # 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 -1.484359 -1.404146 0.564691 2 6 0 -0.514547 -0.403845 0.718435 3 6 0 -0.745175 0.880853 0.183986 4 6 0 -1.946059 1.162576 -0.474359 5 6 0 -2.903001 0.158475 -0.632821 6 6 0 -2.666991 -1.123362 -0.121882 7 1 0 -1.308292 -2.403376 0.958316 8 1 0 -2.126357 2.154750 -0.885391 9 1 0 -3.835130 0.372136 -1.154172 10 1 0 -3.415659 -1.904982 -0.253960 11 6 0 0.821650 -0.684529 1.302224 12 1 0 1.035929 -0.066593 2.187128 13 1 0 0.951062 -1.734867 1.606779 14 6 0 0.365698 1.881945 0.232103 15 1 0 0.199177 2.756343 -0.430841 16 1 0 0.583071 2.231102 1.256907 17 8 0 1.594894 1.318668 -0.294203 18 16 0 2.017743 -0.288360 -0.047637 19 8 0 1.677406 -1.181853 -1.147253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401704 0.000000 3 C 2.431574 1.410416 0.000000 4 C 2.807286 2.434268 1.398180 0.000000 5 C 2.426596 2.801217 2.417689 1.396090 0.000000 6 C 1.396008 2.420094 2.793530 2.422705 1.399953 7 H 1.088302 2.164647 3.420942 3.895551 3.411436 8 H 3.896234 3.422952 2.161954 1.088974 2.156869 9 H 3.411128 3.890382 3.405478 2.157668 1.089184 10 H 2.156605 3.408140 3.883833 3.408550 2.159678 11 C 2.525763 1.484929 2.481092 3.772036 4.281131 12 H 3.282255 2.162122 2.842985 4.181701 4.849530 13 H 2.669570 2.169974 3.426887 4.595609 4.842971 14 C 3.785726 2.497235 1.496175 2.522062 3.795107 15 H 4.597287 3.437590 2.187984 2.672831 4.051324 16 H 4.238922 2.904765 2.176826 3.245848 4.474322 17 O 4.199192 2.905550 2.428223 3.548967 4.657442 18 S 3.726210 2.648149 3.009056 4.242526 4.975522 19 O 3.602350 2.981735 3.449036 4.367910 4.800131 6 7 8 9 10 6 C 0.000000 7 H 2.156693 0.000000 8 H 3.408996 4.984476 0.000000 9 H 2.160252 4.307085 2.483920 0.000000 10 H 1.090357 2.481734 4.306092 2.484272 0.000000 11 C 3.793582 2.758506 4.640896 5.369918 4.676109 12 H 4.489978 3.530708 4.937083 5.923173 5.399557 13 H 4.056170 2.443786 5.550725 5.913540 4.749689 14 C 4.284201 4.657639 2.744732 4.674209 5.373614 15 H 4.833476 5.552019 2.444717 4.741654 5.901379 16 H 4.869948 5.014459 3.454891 5.365590 5.948088 17 O 4.914963 4.883738 3.859565 5.578586 5.958118 18 S 4.759146 4.067891 4.883050 5.993062 5.672555 19 O 4.464146 3.852264 5.066567 5.727389 5.221130 11 12 13 14 15 11 C 0.000000 12 H 1.100370 0.000000 13 H 1.101231 1.768373 0.000000 14 C 2.817773 2.840446 3.913274 0.000000 15 H 3.902639 3.939909 4.988807 1.109863 0.000000 16 H 2.925727 2.519880 3.998342 1.104258 1.808797 17 O 2.675684 2.896272 3.654083 1.450931 2.008383 18 S 1.846541 2.450981 2.442802 2.741848 3.567105 19 O 2.641891 3.573988 2.901395 3.606946 4.267059 16 17 18 19 16 H 0.000000 17 O 2.064525 0.000000 18 S 3.179277 1.679920 0.000000 19 O 4.315764 2.643313 1.457160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645190 0.8393341 0.6943820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0761122966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000458 0.000129 -0.000389 Rot= 1.000000 0.000168 -0.000132 -0.000002 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) = -0.743640306412E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000724379 -0.000406790 0.000368673 2 6 0.000198519 -0.000810111 -0.000940743 3 6 0.001175872 -0.000400023 -0.001262189 4 6 -0.001153596 -0.000253460 -0.001101060 5 6 -0.001966557 -0.000006573 0.001371888 6 6 -0.002100934 0.000336609 0.001826810 7 1 0.000206655 0.000058664 -0.000028935 8 1 0.000027580 0.000088071 0.000003744 9 1 0.000508267 -0.000187142 -0.000243832 10 1 0.000531763 0.000148769 -0.000319769 11 6 -0.001599542 -0.000404338 -0.001310267 12 1 0.000507559 0.000269121 0.000855319 13 1 -0.000283351 -0.000696263 0.000834650 14 6 0.004699103 -0.002160766 -0.005647991 15 1 0.000175586 -0.000535166 0.000763468 16 1 0.000503939 0.000033053 0.000483089 17 8 -0.003755090 0.002827976 0.004529772 18 16 0.002907449 0.000442496 0.001063182 19 8 0.000141156 0.001655872 -0.001245810 ------------------------------------------------------------------- Cartesian Forces: Max 0.005647991 RMS 0.001600935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 29 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25474 NET REACTION COORDINATE UP TO THIS POINT = 7.61986 # 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 -1.489212 -1.405158 0.566288 2 6 0 -0.515531 -0.406937 0.712391 3 6 0 -0.743044 0.876995 0.173999 4 6 0 -1.948468 1.160511 -0.478122 5 6 0 -2.911569 0.159059 -0.625612 6 6 0 -2.676602 -1.121747 -0.112543 7 1 0 -1.309788 -2.404254 0.957856 8 1 0 -2.125849 2.151677 -0.892804 9 1 0 -3.839904 0.371561 -1.149855 10 1 0 -3.421870 -1.903399 -0.246764 11 6 0 0.819436 -0.687928 1.298478 12 1 0 1.030343 -0.070662 2.188025 13 1 0 0.947089 -1.738933 1.607310 14 6 0 0.372337 1.876509 0.218150 15 1 0 0.202172 2.749882 -0.442916 16 1 0 0.574404 2.236296 1.248262 17 8 0 1.597915 1.322236 -0.281792 18 16 0 2.023459 -0.288566 -0.043490 19 8 0 1.679577 -1.171729 -1.152449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402086 0.000000 3 C 2.432875 1.410712 0.000000 4 C 2.807911 2.434650 1.399532 0.000000 5 C 2.427035 2.802071 2.420189 1.397220 0.000000 6 C 1.396792 2.421094 2.795662 2.423331 1.399613 7 H 1.087985 2.163417 3.420852 3.895831 3.412280 8 H 3.896836 3.422905 2.162183 1.088960 2.158534 9 H 3.409931 3.889149 3.405672 2.156664 1.087103 10 H 2.155101 3.406784 3.883779 3.407636 2.158162 11 C 2.525941 1.484787 2.480883 3.772841 4.282512 12 H 3.280102 2.163401 2.845919 4.182995 4.848505 13 H 2.670337 2.171256 3.428412 4.597832 4.845365 14 C 3.788918 2.499342 1.498350 2.526575 3.800738 15 H 4.598220 3.437345 2.186715 2.674433 4.054766 16 H 4.240730 2.908917 2.176559 3.240771 4.469712 17 O 4.205742 2.906044 2.426123 3.555493 4.669758 18 S 3.735969 2.651762 3.009879 4.250286 4.989363 19 O 3.612447 2.980107 3.438870 4.365406 4.809073 6 7 8 9 10 6 C 0.000000 7 H 2.158416 0.000000 8 H 3.409903 4.984717 0.000000 9 H 2.158531 4.306865 2.484527 0.000000 10 H 1.088309 2.482510 4.305888 2.483096 0.000000 11 C 3.794926 2.755975 4.641097 5.369013 4.674807 12 H 4.487632 3.526356 4.938811 5.920837 5.395306 13 H 4.058319 2.440889 5.552510 5.913666 4.748941 14 C 4.288931 4.658502 2.747885 4.677530 5.375858 15 H 4.835908 5.550974 2.445391 4.742843 5.901286 16 H 4.867986 5.016894 3.447128 5.358575 5.944946 17 O 4.926784 4.886532 3.863642 5.588130 5.966924 18 S 4.773839 4.073005 4.888034 6.003236 5.683362 19 O 4.478862 3.861193 5.059023 5.731180 5.232625 11 12 13 14 15 11 C 0.000000 12 H 1.103083 0.000000 13 H 1.102853 1.768415 0.000000 14 C 2.818393 2.846903 3.915549 0.000000 15 H 3.902820 3.945021 4.990770 1.108488 0.000000 16 H 2.934902 2.532408 4.008773 1.109689 1.806214 17 O 2.672834 2.891764 3.655548 1.434992 2.003056 18 S 1.846630 2.452228 2.446891 2.735362 3.564939 19 O 2.642150 3.576678 2.911104 3.588756 4.250317 16 17 18 19 16 H 0.000000 17 O 2.055274 0.000000 18 S 3.184857 1.683020 0.000000 19 O 4.312709 2.642834 1.458774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8709974 0.8363945 0.6923527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0280833182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000288 -0.000141 -0.000162 Rot= 1.000000 0.000122 -0.000002 0.000011 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) = -0.747622552765E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000555945 0.000442033 0.000190673 2 6 -0.000208965 -0.000542069 -0.001083406 3 6 -0.000116541 -0.000599330 -0.001669453 4 6 -0.000095445 -0.000886649 -0.000292987 5 6 0.000015240 0.000482614 0.001227610 6 6 -0.000410503 0.000404730 0.001567255 7 1 -0.000080983 -0.000052123 0.000063959 8 1 -0.000079407 -0.000043656 0.000015627 9 1 -0.000572416 0.000164603 -0.000308028 10 1 -0.000413337 -0.000418624 -0.000018583 11 6 -0.000502700 -0.000631609 -0.000099100 12 1 0.000194834 -0.000212562 -0.000216260 13 1 -0.000319766 0.000033350 0.000257401 14 6 -0.002110324 0.000713328 0.000297675 15 1 0.000184090 0.000044733 -0.000254228 16 1 -0.000099703 -0.000462761 -0.000852416 17 8 0.003365459 -0.000565024 0.000878784 18 16 0.000988515 -0.000326410 0.000450605 19 8 0.000817898 0.002455425 -0.000155129 ------------------------------------------------------------------- Cartesian Forces: Max 0.003365459 RMS 0.000826423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 30 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24718 NET REACTION COORDINATE UP TO THIS POINT = 7.86705 # 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 -1.493730 -1.405091 0.568006 2 6 0 -0.515630 -0.409888 0.705188 3 6 0 -0.741534 0.872566 0.162629 4 6 0 -1.949949 1.157002 -0.482393 5 6 0 -2.917990 0.159922 -0.618539 6 6 0 -2.684706 -1.120224 -0.102343 7 1 0 -1.316837 -2.404157 0.962078 8 1 0 -2.127328 2.146633 -0.901256 9 1 0 -3.852021 0.375424 -1.136051 10 1 0 -3.436816 -1.900190 -0.226011 11 6 0 0.814805 -0.694826 1.297560 12 1 0 1.029012 -0.082722 2.187388 13 1 0 0.931447 -1.746946 1.610362 14 6 0 0.368056 1.876075 0.209614 15 1 0 0.209126 2.739258 -0.467965 16 1 0 0.561443 2.241148 1.233942 17 8 0 1.611060 1.322795 -0.271753 18 16 0 2.026662 -0.288062 -0.041164 19 8 0 1.684745 -1.159971 -1.156736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402116 0.000000 3 C 2.432663 1.410706 0.000000 4 C 2.806385 2.433673 1.399008 0.000000 5 C 2.426040 2.801476 2.419720 1.396355 0.000000 6 C 1.396044 2.421069 2.795950 2.422822 1.399877 7 H 1.088447 2.164494 3.421550 3.894763 3.411238 8 H 3.895500 3.422577 2.162296 1.089164 2.156871 9 H 3.411097 3.890808 3.407177 2.157779 1.089346 10 H 2.156656 3.409026 3.886355 3.409241 2.160398 11 C 2.523106 1.483965 2.483340 3.773773 4.282031 12 H 3.276475 2.165612 2.854306 4.187942 4.848807 13 H 2.661739 2.168201 3.428795 4.595104 4.839660 14 C 3.789557 2.500424 1.496806 2.523706 3.798568 15 H 4.598760 3.437831 2.187680 2.676817 4.056415 16 H 4.238192 2.909925 2.172206 3.229283 4.457538 17 O 4.217379 2.911944 2.434357 3.571084 4.688798 18 S 3.743262 2.652382 3.008571 4.253978 4.998364 19 O 3.624572 2.978428 3.429105 4.362809 4.818397 6 7 8 9 10 6 C 0.000000 7 H 2.156974 0.000000 8 H 3.409001 4.983833 0.000000 9 H 2.160588 4.307595 2.483320 0.000000 10 H 1.090554 2.481904 4.306679 2.485756 0.000000 11 C 3.793055 2.752864 4.643794 5.370956 4.674447 12 H 4.484527 3.520433 4.946942 5.922807 5.391781 13 H 4.050024 2.430427 5.551962 5.910060 4.741041 14 C 4.288879 4.661057 2.744846 4.676732 5.378382 15 H 4.837721 5.552324 2.449074 4.746259 5.905583 16 H 4.860243 5.018038 3.434748 5.345696 5.938705 17 O 4.944760 4.897458 3.879501 5.611576 5.989222 18 S 4.784687 4.082076 4.891128 6.016470 5.699361 19 O 4.495045 3.879029 5.052802 5.745751 5.257809 11 12 13 14 15 11 C 0.000000 12 H 1.101068 0.000000 13 H 1.103815 1.764120 0.000000 14 C 2.827143 2.861003 3.925020 0.000000 15 H 3.908562 3.960643 4.996721 1.108809 0.000000 16 H 2.947573 2.555006 4.022871 1.104502 1.807963 17 O 2.677230 2.891649 3.664361 1.443223 2.002570 18 S 1.851009 2.450289 2.460768 2.738129 3.556721 19 O 2.645131 3.574019 2.927256 3.580245 4.225618 16 17 18 19 16 H 0.000000 17 O 2.052362 0.000000 18 S 3.188992 1.679511 0.000000 19 O 4.306363 2.636807 1.456583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8770184 0.8333448 0.6902917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9153128254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000628 -0.000278 -0.000074 Rot= 1.000000 0.000222 -0.000064 0.000062 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) = -0.750405858701E-01 A.U. after 16 cycles NFock= 15 Conv=0.23D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000616890 -0.000154308 0.000271481 2 6 -0.000430914 -0.000271302 -0.000501570 3 6 0.000229146 -0.000845655 -0.000918566 4 6 -0.000434159 -0.000282526 -0.001004915 5 6 -0.001363762 -0.000056934 0.000683024 6 6 -0.001570028 0.000095066 0.001090140 7 1 0.000054454 0.000163668 0.000060794 8 1 0.000013286 0.000021673 0.000113218 9 1 0.000405013 -0.000105196 0.000194845 10 1 0.000405712 0.000406671 0.000028175 11 6 0.000178582 -0.000799101 -0.001385532 12 1 -0.000027213 0.000535939 0.000385736 13 1 0.000430998 0.000540204 -0.000589647 14 6 0.002085234 -0.001080466 -0.003495239 15 1 -0.000290300 0.000062910 0.000296081 16 1 0.000106532 0.000596894 0.001109954 17 8 -0.000741489 0.000622823 0.002568967 18 16 0.001221638 -0.000524830 0.002648574 19 8 0.000344158 0.001074469 -0.001555519 ------------------------------------------------------------------- Cartesian Forces: Max 0.003495239 RMS 0.000971831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 31 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26046 NET REACTION COORDINATE UP TO THIS POINT = 8.12751 # 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 -1.498876 -1.405002 0.570733 2 6 0 -0.517079 -0.412705 0.699084 3 6 0 -0.740224 0.868244 0.152992 4 6 0 -1.951392 1.154196 -0.486947 5 6 0 -2.924976 0.160412 -0.612548 6 6 0 -2.693434 -1.118323 -0.093176 7 1 0 -1.323724 -2.402181 0.969658 8 1 0 -2.129051 2.143583 -0.905802 9 1 0 -3.862002 0.378056 -1.123090 10 1 0 -3.449102 -1.895346 -0.208237 11 6 0 0.815762 -0.696206 1.289657 12 1 0 1.021505 -0.082809 2.183472 13 1 0 0.937545 -1.747403 1.598654 14 6 0 0.369949 1.873740 0.197751 15 1 0 0.206967 2.732115 -0.485836 16 1 0 0.545795 2.254319 1.225421 17 8 0 1.615570 1.323897 -0.258799 18 16 0 2.031120 -0.290358 -0.035250 19 8 0 1.689181 -1.148846 -1.164356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401804 0.000000 3 C 2.432635 1.410262 0.000000 4 C 2.805879 2.432921 1.399364 0.000000 5 C 2.425786 2.801216 2.420789 1.396871 0.000000 6 C 1.396399 2.421177 2.796798 2.422814 1.399472 7 H 1.088202 2.163771 3.420979 3.894032 3.410904 8 H 3.894834 3.421801 2.162493 1.088985 2.156957 9 H 3.410674 3.890261 3.407957 2.158124 1.089055 10 H 2.156528 3.408551 3.886636 3.408889 2.159703 11 C 2.525232 1.485131 2.482056 3.773255 4.283141 12 H 3.271306 2.163210 2.851498 4.183233 4.842685 13 H 2.666460 2.169465 3.427311 4.595103 4.842339 14 C 3.792331 2.503195 1.498502 2.524912 3.801132 15 H 4.598040 3.437756 2.186157 2.673639 4.054476 16 H 4.242633 2.918861 2.173741 3.221556 4.450711 17 O 4.223125 2.912304 2.434533 3.578277 4.700573 18 S 3.751069 2.654719 3.009674 4.260419 5.009926 19 O 3.638661 2.980251 3.421413 4.360810 4.827949 6 7 8 9 10 6 C 0.000000 7 H 2.157316 0.000000 8 H 3.408654 4.982958 0.000000 9 H 2.159960 4.307222 2.483428 0.000000 10 H 1.089972 2.482247 4.306051 2.485116 0.000000 11 C 3.795375 2.755023 4.642883 5.371859 4.676611 12 H 4.478414 3.514674 4.942311 5.915606 5.384412 13 H 4.054879 2.436742 5.551224 5.912793 4.746516 14 C 4.292015 4.663461 2.745113 4.678792 5.381077 15 H 4.836567 5.551799 2.445347 4.743859 5.904007 16 H 4.858603 5.024292 3.421868 5.335217 5.935849 17 O 4.955742 4.902266 3.887503 5.625425 6.001415 18 S 4.796904 4.089574 4.897852 6.029848 5.713033 19 O 4.511726 3.899033 5.048349 5.757497 5.279525 11 12 13 14 15 11 C 0.000000 12 H 1.103400 0.000000 13 H 1.102418 1.766334 0.000000 14 C 2.827655 2.862813 3.923949 0.000000 15 H 3.908502 3.963896 4.994489 1.109351 0.000000 16 H 2.963546 2.570278 4.038137 1.109895 1.808727 17 O 2.668000 2.880351 3.652771 1.436084 2.004691 18 S 1.843146 2.446452 2.447147 2.738084 3.558919 19 O 2.643847 3.576336 2.925312 3.568156 4.209419 16 17 18 19 16 H 0.000000 17 O 2.052562 0.000000 18 S 3.204819 1.681808 0.000000 19 O 4.312760 2.634371 1.459042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8840963 0.8304829 0.6883695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8685828322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000538 0.000113 -0.000095 Rot= 1.000000 0.000192 -0.000086 0.000005 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) = -0.753262869655E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614120 -0.000062709 0.000439022 2 6 0.000229423 -0.000416722 -0.000694928 3 6 -0.000103766 -0.000232334 -0.001126824 4 6 -0.000390225 -0.000443116 -0.000533605 5 6 -0.000927188 0.000301169 0.000671025 6 6 -0.001164010 0.000066515 0.001248009 7 1 0.000061580 0.000016757 -0.000004914 8 1 0.000073149 0.000030509 -0.000051541 9 1 0.000330273 -0.000043511 0.000057166 10 1 0.000234052 0.000182881 -0.000004233 11 6 -0.000910477 -0.000615150 0.000245156 12 1 0.000021515 -0.000053085 -0.000118768 13 1 -0.000071707 -0.000306506 0.000143043 14 6 -0.001324088 0.000315605 -0.000163895 15 1 0.000315661 -0.000253639 0.000061964 16 1 -0.000026907 -0.000355245 -0.000890912 17 8 0.002322997 0.000014456 0.001104741 18 16 0.001003390 -0.000192659 -0.000499230 19 8 0.000940449 0.002046785 0.000118724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322997 RMS 0.000664309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 32 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25687 NET REACTION COORDINATE UP TO THIS POINT = 8.38437 # 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 -1.505416 -1.405703 0.573941 2 6 0 -0.518456 -0.416765 0.693324 3 6 0 -0.740212 0.863345 0.143317 4 6 0 -1.953485 1.151353 -0.491942 5 6 0 -2.932425 0.161619 -0.606205 6 6 0 -2.703415 -1.116110 -0.082292 7 1 0 -1.330867 -2.402049 0.975081 8 1 0 -2.127083 2.139631 -0.915493 9 1 0 -3.868021 0.379626 -1.115683 10 1 0 -3.460818 -1.890411 -0.192465 11 6 0 0.811053 -0.703368 1.287776 12 1 0 1.014359 -0.091207 2.182766 13 1 0 0.934433 -1.756486 1.590294 14 6 0 0.368040 1.870292 0.188181 15 1 0 0.214331 2.720686 -0.506140 16 1 0 0.533494 2.259175 1.211735 17 8 0 1.628694 1.326688 -0.247894 18 16 0 2.035297 -0.288933 -0.034292 19 8 0 1.695651 -1.138364 -1.167068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402262 0.000000 3 C 2.433013 1.410803 0.000000 4 C 2.806316 2.433754 1.399476 0.000000 5 C 2.426026 2.801883 2.420743 1.396766 0.000000 6 C 1.396320 2.421716 2.797017 2.423138 1.399830 7 H 1.088157 2.163504 3.421038 3.894416 3.411429 8 H 3.895418 3.422153 2.161804 1.089139 2.157954 9 H 3.409418 3.889258 3.406208 2.156401 1.087398 10 H 2.155439 3.407894 3.885565 3.407942 2.158983 11 C 2.523660 1.484288 2.484109 3.774925 4.283573 12 H 3.265805 2.161932 2.854652 4.184031 4.839358 13 H 2.666249 2.170321 3.429532 4.596880 4.843173 14 C 3.793520 2.504332 1.498059 2.523672 3.800485 15 H 4.599043 3.437920 2.186931 2.676272 4.057205 16 H 4.242083 2.921645 2.170758 3.211674 4.440410 17 O 4.238398 2.921605 2.445292 3.594761 4.721185 18 S 3.762150 2.658462 3.010439 4.265472 5.020792 19 O 3.653685 2.980610 3.414290 4.360596 4.839795 6 7 8 9 10 6 C 0.000000 7 H 2.157676 0.000000 8 H 3.409726 4.983481 0.000000 9 H 2.159034 4.306525 2.483658 0.000000 10 H 1.088733 2.482262 4.306142 2.484193 0.000000 11 C 3.794592 2.751566 4.644317 5.370589 4.674298 12 H 4.472444 3.506933 4.944138 5.910929 5.376436 13 H 4.054820 2.434507 5.552619 5.911755 4.744933 14 C 4.292504 4.664589 2.741584 4.676148 5.380328 15 H 4.838791 5.551943 2.446920 4.745282 5.904856 16 H 4.852282 5.025819 3.408528 5.321928 5.928353 17 O 4.976129 4.915094 3.900311 5.644808 6.021290 18 S 4.810605 4.100628 4.898964 6.038670 5.726869 19 O 4.530896 3.917335 5.042007 5.767268 5.301377 11 12 13 14 15 11 C 0.000000 12 H 1.103214 0.000000 13 H 1.102632 1.769340 0.000000 14 C 2.833566 2.871162 3.929407 0.000000 15 H 3.911312 3.972027 4.995863 1.108548 0.000000 16 H 2.976488 2.588132 4.053343 1.107370 1.807195 17 O 2.673564 2.880267 3.656076 1.440457 2.002584 18 S 1.848890 2.448827 2.450488 2.737059 3.549136 19 O 2.645373 3.575204 2.926530 3.556862 4.186096 16 17 18 19 16 H 0.000000 17 O 2.049271 0.000000 18 S 3.209493 1.679638 0.000000 19 O 4.307271 2.631701 1.456048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8901521 0.8268254 0.6858188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7286019868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000408 -0.000247 -0.000257 Rot= 1.000000 0.000180 -0.000036 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) = -0.755697732462E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449726 0.000289644 0.000417912 2 6 -0.000470899 -0.000235063 -0.000566217 3 6 0.000684327 -0.000780598 -0.000837720 4 6 -0.000094386 -0.000457076 -0.000459117 5 6 -0.000088131 -0.000046672 0.000641032 6 6 -0.000513366 0.000488116 0.000850088 7 1 -0.000021111 -0.000010102 0.000000046 8 1 -0.000092333 -0.000069415 -0.000020308 9 1 -0.000517363 0.000150838 -0.000114066 10 1 -0.000302076 -0.000189254 0.000103962 11 6 0.000438443 0.000149720 -0.001227458 12 1 0.000048054 -0.000256327 -0.000087262 13 1 -0.000148505 0.000096966 0.000127589 14 6 0.000938565 -0.000159924 -0.001631548 15 1 -0.000254111 0.000088620 -0.000065803 16 1 0.000013478 0.000143109 0.000263898 17 8 -0.000561387 -0.000147880 0.001993026 18 16 0.001068540 0.000478704 0.002542140 19 8 0.000321989 0.000466593 -0.001930195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542140 RMS 0.000689993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 33 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 8.64560 # 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 -1.509359 -1.404240 0.577332 2 6 0 -0.518473 -0.418239 0.686942 3 6 0 -0.736914 0.859690 0.133160 4 6 0 -1.952988 1.147571 -0.497470 5 6 0 -2.937347 0.161960 -0.600900 6 6 0 -2.710623 -1.113823 -0.072452 7 1 0 -1.336858 -2.399567 0.982175 8 1 0 -2.126656 2.133842 -0.925842 9 1 0 -3.880285 0.384437 -1.099885 10 1 0 -3.476691 -1.884633 -0.166975 11 6 0 0.811728 -0.706598 1.280899 12 1 0 1.014483 -0.100702 2.179454 13 1 0 0.925374 -1.761197 1.587147 14 6 0 0.366933 1.871841 0.178463 15 1 0 0.211862 2.713450 -0.528479 16 1 0 0.518198 2.273723 1.200113 17 8 0 1.629434 1.324820 -0.235009 18 16 0 2.038845 -0.291422 -0.028007 19 8 0 1.701172 -1.126668 -1.177266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402165 0.000000 3 C 2.432969 1.409786 0.000000 4 C 2.804237 2.431549 1.399788 0.000000 5 C 2.424946 2.801093 2.422308 1.396814 0.000000 6 C 1.396280 2.421991 2.798671 2.422510 1.399387 7 H 1.088269 2.163926 3.421040 3.892448 3.410148 8 H 3.893406 3.420591 2.162482 1.089217 2.156647 9 H 3.410823 3.890864 3.409846 2.158646 1.089778 10 H 2.157583 3.410357 3.889443 3.409569 2.160492 11 C 2.523719 1.485049 2.483718 3.774148 4.283821 12 H 3.261255 2.162955 2.859557 4.186883 4.839041 13 H 2.659900 2.167624 3.427291 4.592551 4.838046 14 C 3.796350 2.507382 1.498326 2.522595 3.801232 15 H 4.597911 3.437748 2.185032 2.671987 4.053746 16 H 4.245733 2.929964 2.170986 3.202618 4.432153 17 O 4.237887 2.915777 2.439569 3.596395 4.726691 18 S 3.767565 2.658403 3.009298 4.269172 5.029537 19 O 3.669219 2.983951 3.406919 4.357427 4.848569 6 7 8 9 10 6 C 0.000000 7 H 2.156990 0.000000 8 H 3.408316 4.981576 0.000000 9 H 2.160674 4.307513 2.483128 0.000000 10 H 1.090844 2.482859 4.306578 2.486340 0.000000 11 C 3.795307 2.751691 4.644556 5.373405 4.677034 12 H 4.469219 3.499580 4.950030 5.911699 5.372037 13 H 4.048930 2.427179 5.549894 5.909166 4.740290 14 C 4.295172 4.668381 2.739729 4.678184 5.385524 15 H 4.837034 5.551896 2.441825 4.743045 5.905800 16 H 4.849760 5.032729 3.396248 5.310937 5.926212 17 O 4.980914 4.914416 3.903842 5.655912 6.031395 18 S 4.820349 4.106106 4.903000 6.053248 5.742714 19 O 4.548045 3.938665 5.034521 5.782914 5.329677 11 12 13 14 15 11 C 0.000000 12 H 1.102552 0.000000 13 H 1.104030 1.765223 0.000000 14 C 2.839288 2.883437 3.936396 0.000000 15 H 3.915407 3.987048 5.000743 1.110008 0.000000 16 H 2.995830 2.615970 4.073839 1.108223 1.809760 17 O 2.663321 2.870523 3.652321 1.436698 2.005973 18 S 1.841580 2.441019 2.451280 2.741830 3.552125 19 O 2.647668 3.576551 2.940488 3.550951 4.169589 16 17 18 19 16 H 0.000000 17 O 2.048130 0.000000 18 S 3.224998 1.680091 0.000000 19 O 4.314396 2.627316 1.460293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8955983 0.8246689 0.6845407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6947620155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000650 -0.000020 -0.000033 Rot= 1.000000 0.000248 -0.000095 0.000039 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) = -0.757695845209E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528702 -0.000073615 0.000268504 2 6 0.000119028 -0.000429484 -0.000318373 3 6 -0.000932369 -0.000026552 -0.000624925 4 6 -0.000351825 -0.000335906 -0.000792095 5 6 -0.001054708 0.000427449 0.000414472 6 6 -0.001355248 -0.000124259 0.001258261 7 1 0.000048532 0.000061915 0.000019761 8 1 0.000018778 -0.000006456 0.000057362 9 1 0.000685509 -0.000151063 0.000159206 10 1 0.000637484 0.000465770 -0.000065253 11 6 -0.000841916 -0.001627194 0.000090826 12 1 -0.000100514 0.000352448 0.000332446 13 1 0.000255003 0.000320148 -0.000280333 14 6 -0.000673034 -0.000606400 -0.001284400 15 1 0.000415149 -0.000377566 0.000309158 16 1 0.000051090 0.000020100 -0.000113626 17 8 0.002116702 0.000677750 0.001022063 18 16 0.000284462 -0.000766570 -0.001625870 19 8 0.001206577 0.002199485 0.001172817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002199485 RMS 0.000755771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 34 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26170 NET REACTION COORDINATE UP TO THIS POINT = 8.90730 # 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 -1.515633 -1.404998 0.579974 2 6 0 -0.520825 -0.422889 0.682798 3 6 0 -0.739026 0.854708 0.126447 4 6 0 -1.955248 1.145211 -0.501929 5 6 0 -2.944107 0.163531 -0.595715 6 6 0 -2.719996 -1.111068 -0.062631 7 1 0 -1.345061 -2.399195 0.988234 8 1 0 -2.126558 2.130366 -0.933392 9 1 0 -3.886724 0.387290 -1.090923 10 1 0 -3.488067 -1.878023 -0.149917 11 6 0 0.807974 -0.714351 1.277392 12 1 0 1.005070 -0.109744 2.179773 13 1 0 0.929253 -1.769379 1.572336 14 6 0 0.367056 1.865846 0.167584 15 1 0 0.219492 2.698908 -0.549996 16 1 0 0.504321 2.282546 1.186588 17 8 0 1.642741 1.329830 -0.223793 18 16 0 2.041859 -0.289339 -0.028533 19 8 0 1.708794 -1.118163 -1.176811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401696 0.000000 3 C 2.432093 1.410458 0.000000 4 C 2.804878 2.433123 1.399445 0.000000 5 C 2.425503 2.801924 2.421080 1.396544 0.000000 6 C 1.396362 2.421902 2.797190 2.422524 1.399645 7 H 1.088209 2.162971 3.420211 3.893036 3.410778 8 H 3.893880 3.421923 2.162362 1.089053 2.156583 9 H 3.409731 3.889955 3.407121 2.156840 1.088038 10 H 2.155688 3.408131 3.886055 3.407843 2.159299 11 C 2.522406 1.484654 2.485926 3.776155 4.284543 12 H 3.254378 2.160404 2.861500 4.186875 4.834667 13 H 2.663649 2.169572 3.429225 4.595407 4.841436 14 C 3.796446 2.508403 1.499170 2.522034 3.800566 15 H 4.596687 3.437072 2.185728 2.673159 4.054452 16 H 4.248079 2.936683 2.169915 3.192820 4.422498 17 O 4.254486 2.928302 2.453818 3.613442 4.747394 18 S 3.777661 2.662927 3.011011 4.273044 5.038516 19 O 3.683137 2.985424 3.403311 4.359304 4.861060 6 7 8 9 10 6 C 0.000000 7 H 2.157321 0.000000 8 H 3.408414 4.981998 0.000000 9 H 2.159563 4.306674 2.482199 0.000000 10 H 1.088931 2.481830 4.305197 2.485168 0.000000 11 C 3.794683 2.749158 4.646661 5.372403 4.674110 12 H 4.461742 3.490626 4.951463 5.905433 5.361207 13 H 4.052593 2.431121 5.551997 5.910821 4.742434 14 C 4.294754 4.668553 2.738655 4.675961 5.383246 15 H 4.836738 5.550192 2.444215 4.743121 5.903758 16 H 4.844935 5.037684 3.382159 5.297200 5.919100 17 O 5.001743 4.929665 3.918164 5.675851 6.051526 18 S 4.832356 4.117832 4.904024 6.060907 5.754888 19 O 4.566797 3.956576 5.032109 5.795135 5.351567 11 12 13 14 15 11 C 0.000000 12 H 1.103942 0.000000 13 H 1.102173 1.768931 0.000000 14 C 2.843150 2.891180 3.937545 0.000000 15 H 3.916120 3.994658 4.997364 1.109364 0.000000 16 H 3.013610 2.638223 4.092367 1.109437 1.808372 17 O 2.670032 2.873348 3.652430 1.438006 2.001604 18 S 1.846226 2.446182 2.447692 2.736467 3.538724 19 O 2.645308 3.574744 2.930798 3.537227 4.144991 16 17 18 19 16 H 0.000000 17 O 2.047643 0.000000 18 S 3.233441 1.679027 0.000000 19 O 4.312915 2.627790 1.454793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9021652 0.8212903 0.6819938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5713270289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000405 -0.000195 -0.000271 Rot= 1.000000 0.000171 -0.000056 0.000044 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) = -0.759617015901E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000827192 -0.000144967 0.000540036 2 6 0.000027738 0.000000094 -0.000470471 3 6 0.001503197 -0.000377076 -0.000861480 4 6 -0.000145553 -0.000236752 -0.000437599 5 6 -0.000597873 -0.000172998 0.000714337 6 6 -0.000687376 0.000459727 0.000952593 7 1 0.000007453 -0.000049196 -0.000060621 8 1 0.000023196 0.000056361 -0.000001828 9 1 -0.000131235 0.000001870 -0.000196141 10 1 -0.000113669 -0.000168761 -0.000124517 11 6 0.000085008 0.000502386 -0.000825710 12 1 0.000066167 -0.000276485 -0.000231540 13 1 -0.000131132 -0.000221319 0.000212704 14 6 -0.000256768 0.000799599 -0.000854472 15 1 -0.000241985 -0.000008808 0.000082575 16 1 0.000112391 -0.000317054 -0.000434707 17 8 -0.000307693 -0.000713281 0.001730097 18 16 0.001592475 0.001232594 0.003081419 19 8 0.000022852 -0.000365931 -0.002814675 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081419 RMS 0.000788483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 35 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25817 NET REACTION COORDINATE UP TO THIS POINT = 9.16547 # 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 -1.521579 -1.404157 0.585372 2 6 0 -0.521316 -0.424202 0.677608 3 6 0 -0.735820 0.851700 0.116450 4 6 0 -1.955727 1.141857 -0.507409 5 6 0 -2.949598 0.163616 -0.590573 6 6 0 -2.727957 -1.109120 -0.052407 7 1 0 -1.352534 -2.397562 0.996290 8 1 0 -2.125078 2.125432 -0.943890 9 1 0 -3.891576 0.387656 -1.085870 10 1 0 -3.498220 -1.874202 -0.134729 11 6 0 0.806949 -0.717807 1.272407 12 1 0 1.003164 -0.118510 2.178291 13 1 0 0.922281 -1.775097 1.567424 14 6 0 0.364085 1.868118 0.158373 15 1 0 0.219304 2.692950 -0.568919 16 1 0 0.492511 2.291490 1.173916 17 8 0 1.645697 1.327486 -0.211681 18 16 0 2.047084 -0.291297 -0.022610 19 8 0 1.713908 -1.106746 -1.188912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403333 0.000000 3 C 2.434378 1.410261 0.000000 4 C 2.804433 2.431942 1.400559 0.000000 5 C 2.424871 2.801850 2.423665 1.397015 0.000000 6 C 1.396123 2.423077 2.800346 2.422863 1.399502 7 H 1.088248 2.164863 3.422303 3.892613 3.410041 8 H 3.893693 3.420810 2.162580 1.089318 2.157170 9 H 3.408890 3.889424 3.408769 2.156606 1.087583 10 H 2.155597 3.409450 3.889021 3.408048 2.159047 11 C 2.522922 1.484682 2.485906 3.776040 4.284770 12 H 3.250324 2.160911 2.866455 4.190054 4.834308 13 H 2.659789 2.168102 3.428512 4.593092 4.838079 14 C 3.800768 2.511627 1.498217 2.520366 3.800887 15 H 4.598841 3.437874 2.184535 2.672158 4.054619 16 H 4.249794 2.940944 2.167954 3.184710 4.414678 17 O 4.257793 2.924926 2.450646 3.618310 4.755511 18 S 3.787275 2.665455 3.011700 4.279189 5.049392 19 O 3.702014 2.990985 3.397153 4.357394 4.870330 6 7 8 9 10 6 C 0.000000 7 H 2.156765 0.000000 8 H 3.408890 4.981826 0.000000 9 H 2.159258 4.305759 2.482043 0.000000 10 H 1.088775 2.481345 4.305500 2.485036 0.000000 11 C 3.795237 2.749761 4.646802 5.372119 4.674587 12 H 4.458541 3.484324 4.956732 5.905035 5.356769 13 H 4.048657 2.426611 5.550426 5.906835 4.737929 14 C 4.297569 4.673854 2.734433 4.674458 5.385932 15 H 4.838271 5.552825 2.441067 4.741408 5.904860 16 H 4.841429 5.042118 3.371120 5.286912 5.915359 17 O 5.009118 4.931994 3.923212 5.684090 6.059423 18 S 4.844661 4.126973 4.908796 6.071177 5.767890 19 O 4.584955 3.980500 5.024423 5.802181 5.372761 11 12 13 14 15 11 C 0.000000 12 H 1.103758 0.000000 13 H 1.103720 1.767479 0.000000 14 C 2.850301 2.904339 3.945888 0.000000 15 H 3.920341 4.008230 5.002158 1.109172 0.000000 16 H 3.027283 2.660383 4.108124 1.107729 1.809222 17 O 2.662563 2.866308 3.648913 1.439359 2.006666 18 S 1.843072 2.442046 2.448479 2.743778 3.541887 19 O 2.651781 3.580478 2.944614 3.533697 4.129881 16 17 18 19 16 H 0.000000 17 O 2.044265 0.000000 18 S 3.243326 1.678487 0.000000 19 O 4.315411 2.623951 1.461583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9053757 0.8183080 0.6802821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4439737700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000447 -0.000132 -0.000213 Rot= 1.000000 0.000210 -0.000031 0.000029 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) = -0.761388377421E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143267 0.000750986 0.000309250 2 6 -0.000593279 -0.000423906 -0.000484526 3 6 -0.000939613 -0.000665349 -0.000456390 4 6 -0.000061317 -0.000592452 -0.000374439 5 6 0.000341728 0.000442889 0.000322663 6 6 -0.000355816 0.000355981 0.000922008 7 1 0.000093343 0.000115271 0.000020287 8 1 -0.000052561 -0.000086573 0.000061876 9 1 -0.000406005 0.000110073 -0.000113245 10 1 -0.000226494 -0.000190844 0.000019763 11 6 -0.000038534 -0.001006999 -0.000343398 12 1 -0.000046769 0.000023536 -0.000097849 13 1 0.000027650 0.000238974 -0.000060963 14 6 0.000942134 -0.001353644 -0.001404186 15 1 0.000223443 -0.000145043 0.000049081 16 1 0.000057172 0.000231900 0.000261407 17 8 0.000256022 0.000807747 0.001291120 18 16 -0.000747989 -0.001137579 -0.002150918 19 8 0.001383619 0.002525032 0.002228459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525032 RMS 0.000766964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 36 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 9.42324 # 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 -1.525437 -1.402905 0.586772 2 6 0 -0.522225 -0.428589 0.672248 3 6 0 -0.735548 0.846011 0.110627 4 6 0 -1.954837 1.138728 -0.511440 5 6 0 -2.953342 0.165908 -0.586490 6 6 0 -2.735602 -1.105212 -0.043013 7 1 0 -1.360623 -2.394351 1.004435 8 1 0 -2.122091 2.120052 -0.953348 9 1 0 -3.904102 0.395725 -1.068836 10 1 0 -3.518865 -1.864100 -0.103549 11 6 0 0.806176 -0.727351 1.265217 12 1 0 0.999841 -0.136372 2.175189 13 1 0 0.920609 -1.788190 1.548235 14 6 0 0.365823 1.863110 0.148306 15 1 0 0.222673 2.674594 -0.598009 16 1 0 0.476568 2.309992 1.157195 17 8 0 1.650053 1.331598 -0.199621 18 16 0 2.047102 -0.289104 -0.023602 19 8 0 1.723560 -1.099075 -1.184453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401083 0.000000 3 C 2.430691 1.409088 0.000000 4 C 2.801848 2.431044 1.399755 0.000000 5 C 2.424176 2.801460 2.422214 1.396075 0.000000 6 C 1.396334 2.422489 2.798409 2.421629 1.399473 7 H 1.088380 2.162747 3.418999 3.890194 3.409212 8 H 3.890912 3.420191 2.162805 1.089153 2.155050 9 H 3.410887 3.892038 3.410810 2.159254 1.090604 10 H 2.159398 3.412097 3.890684 3.410211 2.161940 11 C 2.520532 1.485099 2.487058 3.776500 4.284940 12 H 3.241019 2.158914 2.870378 4.192132 4.831760 13 H 2.656314 2.167404 3.427622 4.591002 4.835603 14 C 3.799470 2.512972 1.499643 2.519018 3.799641 15 H 4.591905 3.434846 2.182675 2.666069 4.047308 16 H 4.256644 2.955095 2.169740 3.173000 4.404750 17 O 4.263761 2.928687 2.454209 3.623487 4.764425 18 S 3.791589 2.665540 3.008263 4.276938 5.052556 19 O 3.712888 2.990057 3.392316 4.357902 4.881717 6 7 8 9 10 6 C 0.000000 7 H 2.156292 0.000000 8 H 3.406968 4.979215 0.000000 9 H 2.161137 4.307233 2.482379 0.000000 10 H 1.092281 2.483305 4.306577 2.487367 0.000000 11 C 3.794527 2.746254 4.648062 5.375483 4.676719 12 H 4.451135 3.470003 4.962424 5.903853 5.347560 13 H 4.045542 2.422224 5.548901 5.907316 4.737414 14 C 4.297252 4.673279 2.733016 4.676207 5.389464 15 H 4.831805 5.546967 2.435508 4.737635 5.902825 16 H 4.839644 5.052667 3.353133 5.273510 5.914052 17 O 5.019615 4.939293 3.926682 5.699125 6.077782 18 S 4.851873 4.135397 4.904145 6.080981 5.785067 19 O 4.602939 3.997644 5.020480 5.823948 5.407092 11 12 13 14 15 11 C 0.000000 12 H 1.102185 0.000000 13 H 1.103891 1.768574 0.000000 14 C 2.855151 2.916875 3.949631 0.000000 15 H 3.922411 4.024444 5.000992 1.111748 0.000000 16 H 3.057084 2.700893 4.140674 1.108975 1.810563 17 O 2.664047 2.866607 3.649681 1.432761 1.999941 18 S 1.842013 2.440239 2.446818 2.736471 3.527320 19 O 2.642093 3.569001 2.930392 3.520545 4.103310 16 17 18 19 16 H 0.000000 17 O 2.043348 0.000000 18 S 3.258244 1.677887 0.000000 19 O 4.319727 2.623637 1.452002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9143306 0.8169847 0.6788744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5046301864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000605 -0.000186 -0.000241 Rot= 1.000000 0.000229 -0.000129 0.000081 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) = -0.762137101111E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001717758 -0.001040677 0.000606367 2 6 0.000774426 -0.000109208 -0.000037696 3 6 0.000766640 0.000490075 -0.000777131 4 6 -0.000249322 0.000070553 -0.000908521 5 6 -0.001988304 -0.000208547 0.000519587 6 6 -0.001848995 -0.000231316 0.001322122 7 1 0.000127098 -0.000056100 -0.000163066 8 1 0.000052029 0.000167311 0.000163812 9 1 0.001153516 -0.000274931 0.000100863 10 1 0.001400238 0.000851962 -0.000400542 11 6 -0.000720596 -0.000876785 -0.000585463 12 1 0.000132995 0.000295363 0.000603236 13 1 0.000100063 0.000349381 0.000095956 14 6 -0.002597883 0.001727194 -0.001706814 15 1 -0.000063169 -0.000233145 0.000798916 16 1 0.000186908 -0.000360661 -0.000129601 17 8 0.002330821 -0.001148753 0.000989616 18 16 0.002653120 0.002495461 0.004478603 19 8 -0.000491826 -0.001907178 -0.004970243 ------------------------------------------------------------------- Cartesian Forces: Max 0.004970243 RMS 0.001367517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 37 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25831 NET REACTION COORDINATE UP TO THIS POINT = 9.68155 # 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 -1.531627 -1.403242 0.592145 2 6 0 -0.523840 -0.429846 0.669981 3 6 0 -0.736010 0.843881 0.103186 4 6 0 -1.957780 1.136512 -0.515979 5 6 0 -2.959868 0.165903 -0.581886 6 6 0 -2.742570 -1.103820 -0.034407 7 1 0 -1.364225 -2.394443 1.008245 8 1 0 -2.123336 2.117514 -0.959346 9 1 0 -3.905088 0.393870 -1.068689 10 1 0 -3.518398 -1.862092 -0.101616 11 6 0 0.803262 -0.730768 1.263454 12 1 0 0.995252 -0.142452 2.178501 13 1 0 0.917955 -1.790938 1.545413 14 6 0 0.361501 1.863860 0.137481 15 1 0 0.225036 2.669936 -0.611335 16 1 0 0.466462 2.315143 1.146098 17 8 0 1.660090 1.330727 -0.189280 18 16 0 2.052894 -0.290249 -0.018401 19 8 0 1.727190 -1.089817 -1.197487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403280 0.000000 3 C 2.433444 1.410196 0.000000 4 C 2.803550 2.432317 1.400614 0.000000 5 C 2.424961 2.802913 2.423741 1.396640 0.000000 6 C 1.395923 2.423462 2.799777 2.422167 1.399696 7 H 1.087953 2.163402 3.420603 3.891427 3.410273 8 H 3.892682 3.420840 2.162358 1.089197 2.156629 9 H 3.409002 3.890286 3.408644 2.156157 1.087376 10 H 2.153858 3.407942 3.886632 3.405708 2.157633 11 C 2.520830 1.484575 2.488996 3.778422 4.286076 12 H 3.239018 2.160062 2.876987 4.197186 4.832991 13 H 2.656969 2.167423 3.428978 4.592292 4.836542 14 C 3.803237 2.515646 1.498688 2.516965 3.798953 15 H 4.596195 3.436747 2.183718 2.669301 4.051501 16 H 4.257419 2.956747 2.167537 3.166800 4.398284 17 O 4.274608 2.933854 2.462489 3.637779 4.780687 18 S 3.802671 2.670751 3.013141 4.285876 5.064916 19 O 3.731073 2.998355 3.390913 4.358898 4.891248 6 7 8 9 10 6 C 0.000000 7 H 2.157004 0.000000 8 H 3.408219 4.980504 0.000000 9 H 2.159691 4.306312 2.481440 0.000000 10 H 1.086924 2.481058 4.303390 2.484778 0.000000 11 C 3.794276 2.744257 4.649573 5.373292 4.671194 12 H 4.448876 3.465269 4.967809 5.902984 5.341267 13 H 4.045665 2.420974 5.549709 5.904969 4.732758 14 C 4.297898 4.676484 2.727964 4.671135 5.384562 15 H 4.835365 5.549479 2.437444 4.737887 5.900202 16 H 4.835368 5.054762 3.343502 5.263746 5.906369 17 O 5.033331 4.945446 3.940349 5.711591 6.084284 18 S 4.864013 4.142262 4.911578 6.088405 5.789379 19 O 4.618625 4.015488 5.016995 5.825845 5.414197 11 12 13 14 15 11 C 0.000000 12 H 1.104666 0.000000 13 H 1.103003 1.767564 0.000000 14 C 2.862702 2.931330 3.955940 0.000000 15 H 3.926062 4.035584 5.003108 1.108650 0.000000 16 H 3.066722 2.717582 4.150084 1.109946 1.809069 17 O 2.663523 2.866819 3.647563 1.441297 2.007733 18 S 1.843580 2.442709 2.446562 2.743227 3.529211 19 O 2.653072 3.581972 2.944474 3.517307 4.090939 16 17 18 19 16 H 0.000000 17 O 2.043784 0.000000 18 S 3.265102 1.676621 0.000000 19 O 4.321524 2.622978 1.461381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9146312 0.8131143 0.6766227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2400407487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000213 -0.000123 -0.000248 Rot= 1.000000 0.000127 0.000019 -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) = -0.764027575736E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152607 0.000760265 0.000368049 2 6 -0.000547554 -0.000036219 -0.000526056 3 6 0.000466362 -0.000662791 -0.000547609 4 6 -0.000142254 -0.000437899 -0.000180530 5 6 0.000366527 0.000218449 0.000473746 6 6 0.000115961 0.000851187 0.000650429 7 1 -0.000045955 -0.000111382 0.000046007 8 1 -0.000075456 0.000002604 0.000005884 9 1 -0.000471055 0.000048446 -0.000218081 10 1 -0.000918479 -0.000854104 -0.000045792 11 6 0.000228154 -0.000054657 -0.000529206 12 1 -0.000040860 -0.000074876 -0.000487325 13 1 0.000007176 -0.000118747 0.000074188 14 6 0.001954243 -0.000981337 -0.000429046 15 1 0.000124741 -0.000025768 -0.000186765 16 1 0.000134680 -0.000321452 -0.000518284 17 8 -0.001941439 0.000750046 0.001669363 18 16 -0.000518356 -0.001263788 -0.001725000 19 8 0.001150956 0.002312023 0.002106027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312023 RMS 0.000783885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 38 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24257 NET REACTION COORDINATE UP TO THIS POINT = 9.92412 # 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 -1.537652 -1.401922 0.596578 2 6 0 -0.524847 -0.433447 0.664122 3 6 0 -0.733089 0.839239 0.095110 4 6 0 -1.957283 1.133874 -0.519485 5 6 0 -2.963811 0.167665 -0.576789 6 6 0 -2.750699 -1.100244 -0.024758 7 1 0 -1.377242 -2.392296 1.019714 8 1 0 -2.122814 2.112456 -0.968740 9 1 0 -3.911708 0.396929 -1.060042 10 1 0 -3.534447 -1.856260 -0.080333 11 6 0 0.802820 -0.739097 1.255183 12 1 0 0.990929 -0.159227 2.175021 13 1 0 0.914845 -1.803272 1.528118 14 6 0 0.363010 1.861737 0.127682 15 1 0 0.230512 2.652953 -0.642936 16 1 0 0.452419 2.329373 1.126822 17 8 0 1.659959 1.332511 -0.176693 18 16 0 2.055261 -0.289473 -0.017305 19 8 0 1.736781 -1.080511 -1.197514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402954 0.000000 3 C 2.433432 1.409563 0.000000 4 C 2.802132 2.430903 1.401137 0.000000 5 C 2.423700 2.801739 2.424578 1.396404 0.000000 6 C 1.395905 2.423550 2.801199 2.421889 1.399196 7 H 1.088860 2.165667 3.422374 3.890945 3.408727 8 H 3.891464 3.420725 2.164300 1.089429 2.154789 9 H 3.408283 3.890127 3.410811 2.157560 1.088395 10 H 2.156809 3.411203 3.891542 3.408988 2.160640 11 C 2.520100 1.485084 2.489163 3.778311 4.285539 12 H 3.229472 2.157681 2.880139 4.198145 4.829004 13 H 2.653976 2.166938 3.428128 4.590056 4.833135 14 C 3.805764 2.518715 1.499332 2.516419 3.799197 15 H 4.593997 3.435816 2.182383 2.666324 4.047806 16 H 4.261936 2.966869 2.165723 3.153760 4.387015 17 O 4.277825 2.932398 2.458430 3.638874 4.784997 18 S 3.810960 2.672457 3.010236 4.287028 5.070806 19 O 3.747530 2.999890 3.384756 4.359968 4.902938 6 7 8 9 10 6 C 0.000000 7 H 2.155622 0.000000 8 H 3.406874 4.980224 0.000000 9 H 2.159000 4.304495 2.480224 0.000000 10 H 1.090371 2.480115 4.304960 2.485762 0.000000 11 C 3.794229 2.746121 4.651508 5.373787 4.673707 12 H 4.441207 3.453920 4.973849 5.900066 5.333439 13 H 4.042510 2.420555 5.549289 5.902124 4.731397 14 C 4.300204 4.681986 2.728429 4.672211 5.390449 15 H 4.832831 5.550119 2.436479 4.735145 5.901223 16 H 4.832016 5.064908 3.327200 5.249982 5.905238 17 O 5.039374 4.952795 3.942719 5.718312 6.095852 18 S 4.873875 4.156844 4.912312 6.096159 5.805482 19 O 4.638235 4.041537 5.014364 5.840132 5.443870 11 12 13 14 15 11 C 0.000000 12 H 1.103511 0.000000 13 H 1.104314 1.768377 0.000000 14 C 2.868628 2.944515 3.962074 0.000000 15 H 3.928918 4.053082 5.003971 1.112399 0.000000 16 H 3.091079 2.753515 4.177754 1.106778 1.812730 17 O 2.660173 2.864165 3.646191 1.433458 2.001067 18 S 1.841194 2.440504 2.445499 2.740883 3.518380 19 O 2.646615 3.574780 2.937181 3.507165 4.063884 16 17 18 19 16 H 0.000000 17 O 2.037409 0.000000 18 S 3.276657 1.677051 0.000000 19 O 4.321970 2.621193 1.456044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219764 0.8113994 0.6750865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2667261024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000550 -0.000303 -0.000427 Rot= 1.000000 0.000250 -0.000072 0.000066 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) = -0.765214889048E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402403 -0.000011494 0.000509844 2 6 0.000020069 -0.000268289 -0.000261787 3 6 -0.000858723 -0.000220801 -0.000467963 4 6 0.000069993 -0.000326020 -0.000464487 5 6 -0.000412146 0.000125080 0.000090717 6 6 -0.000867499 -0.000256409 0.000952304 7 1 0.000274260 0.000343099 -0.000173944 8 1 0.000160542 0.000035771 0.000250693 9 1 0.000008047 0.000120040 -0.000045881 10 1 0.000424333 0.000365793 -0.000102621 11 6 -0.000451787 -0.000917559 -0.000204847 12 1 0.000172554 0.000187733 0.000074838 13 1 0.000060293 0.000408853 0.000022828 14 6 -0.001738754 0.000299203 -0.002775237 15 1 -0.000108716 -0.000347438 0.001129886 16 1 0.000158421 0.000440876 0.000813210 17 8 0.002450363 -0.000904977 0.000810393 18 16 0.000775872 0.001107171 0.001787908 19 8 0.000265281 -0.000180631 -0.001945854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002775237 RMS 0.000786914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 39 Step number 1 out of a maximum of 20 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25355 NET REACTION COORDINATE UP TO THIS POINT = 10.17767 # 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 -1.541775 -1.400852 0.599513 2 6 0 -0.525816 -0.435330 0.659742 3 6 0 -0.734386 0.835045 0.087193 4 6 0 -1.959629 1.130551 -0.524498 5 6 0 -2.970506 0.168241 -0.572576 6 6 0 -2.758951 -1.098061 -0.014204 7 1 0 -1.377153 -2.389719 1.022128 8 1 0 -2.122014 2.108969 -0.974803 9 1 0 -3.920954 0.399680 -1.051739 10 1 0 -3.545963 -1.851343 -0.062371 11 6 0 0.800589 -0.742198 1.251795 12 1 0 0.987920 -0.162098 2.171704 13 1 0 0.912824 -1.804184 1.526368 14 6 0 0.360697 1.858366 0.115633 15 1 0 0.231954 2.645701 -0.652081 16 1 0 0.441071 2.336482 1.115543 17 8 0 1.671236 1.332747 -0.162050 18 16 0 2.057711 -0.289671 -0.014915 19 8 0 1.743977 -1.071495 -1.205465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402866 0.000000 3 C 2.431786 1.408959 0.000000 4 C 2.801072 2.431096 1.400968 0.000000 5 C 2.424276 2.803465 2.424903 1.396505 0.000000 6 C 1.396369 2.424935 2.801079 2.421989 1.400020 7 H 1.087916 2.162344 3.418531 3.888911 3.409547 8 H 3.890243 3.419509 2.162460 1.089241 2.155957 9 H 3.410138 3.892733 3.411880 2.158461 1.089272 10 H 2.158194 3.412892 3.891531 3.409063 2.161060 11 C 2.519120 1.484602 2.490008 3.779048 4.287001 12 H 3.225779 2.156868 2.881981 4.198629 4.827973 13 H 2.654580 2.166676 3.427835 4.590175 4.834902 14 C 3.804739 2.518531 1.499066 2.514635 3.798297 15 H 4.592079 3.433343 2.181471 2.667394 4.049676 16 H 4.262116 2.970785 2.166452 3.147596 4.380624 17 O 4.286722 2.937427 2.469179 3.654508 4.803163 18 S 3.816876 2.674133 3.011846 4.291354 5.079728 19 O 3.763321 3.005938 3.383510 4.362272 4.915673 6 7 8 9 10 6 C 0.000000 7 H 2.156787 0.000000 8 H 3.407856 4.978026 0.000000 9 H 2.161009 4.307272 2.482694 0.000000 10 H 1.090477 2.483893 4.306301 2.487282 0.000000 11 C 3.794695 2.740370 4.650645 5.376162 4.674371 12 H 4.437709 3.446358 4.972921 5.899425 5.329233 13 H 4.043996 2.416837 5.547870 5.905003 4.733613 14 C 4.299944 4.678469 2.723179 4.671515 5.390326 15 H 4.834062 5.545056 2.435857 4.738247 5.902865 16 H 4.828308 5.064744 3.315225 5.241715 5.901000 17 O 5.055417 4.954967 3.956240 5.738880 6.112899 18 S 4.884028 4.157396 4.913752 6.106934 5.817408 19 O 4.657915 4.054792 5.011431 5.854864 5.467933 11 12 13 14 15 11 C 0.000000 12 H 1.103558 0.000000 13 H 1.102634 1.765940 0.000000 14 C 2.871811 2.950103 3.963494 0.000000 15 H 3.927588 4.053268 5.001070 1.107184 0.000000 16 H 3.102594 2.767204 4.187653 1.111249 1.806611 17 O 2.657514 2.854451 3.642291 1.439061 2.008858 18 S 1.841111 2.437627 2.445418 2.740613 3.515078 19 O 2.652649 3.578253 2.947976 3.498978 4.050925 16 17 18 19 16 H 0.000000 17 O 2.037900 0.000000 18 S 3.284530 1.674291 0.000000 19 O 4.324228 2.621905 1.458454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9271504 0.8080190 0.6731349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1197560717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000374 0.000016 -0.000035 Rot= 1.000000 0.000165 -0.000059 0.000020 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) = -0.766511412526E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000935032 0.000087284 0.000160264 2 6 -0.000373708 -0.000363225 -0.000208917 3 6 0.000509680 0.000103325 -0.000760150 4 6 -0.000345289 -0.000350895 -0.000366097 5 6 -0.000386849 -0.000147018 0.000431299 6 6 -0.000370298 0.000201926 0.000467952 7 1 -0.000087253 -0.000198194 0.000072663 8 1 -0.000062292 0.000029949 0.000008102 9 1 0.000464297 -0.000064423 0.000164276 10 1 0.000577056 0.000409118 0.000003756 11 6 -0.000248077 -0.000244732 -0.000624111 12 1 0.000125246 0.000314713 0.000225481 13 1 0.000073167 -0.000395303 0.000048126 14 6 0.001147758 -0.000272656 0.000974496 15 1 0.000152061 0.000392038 -0.000914937 16 1 -0.000014101 -0.000497311 -0.000621188 17 8 -0.001682207 0.000553982 0.000861700 18 16 0.001097991 -0.000470899 0.000030382 19 8 0.000357851 0.000912321 0.000046905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682207 RMS 0.000514780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 40 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24987 NET REACTION COORDINATE UP TO THIS POINT = 10.42755 # 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 -1.549732 -1.400266 0.605384 2 6 0 -0.528629 -0.439369 0.655163 3 6 0 -0.732958 0.831175 0.078868 4 6 0 -1.959794 1.128214 -0.528797 5 6 0 -2.974996 0.170136 -0.566993 6 6 0 -2.766239 -1.094075 -0.005479 7 1 0 -1.389055 -2.388540 1.032270 8 1 0 -2.121825 2.105239 -0.982385 9 1 0 -3.926903 0.404897 -1.040147 10 1 0 -3.554313 -1.842684 -0.047349 11 6 0 0.798873 -0.750288 1.244147 12 1 0 0.981797 -0.175208 2.169304 13 1 0 0.910906 -1.815886 1.510686 14 6 0 0.360441 1.856964 0.106824 15 1 0 0.240618 2.627910 -0.688000 16 1 0 0.424823 2.349008 1.097076 17 8 0 1.669543 1.332979 -0.152526 18 16 0 2.065070 -0.289644 -0.011298 19 8 0 1.751032 -1.060644 -1.209376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403016 0.000000 3 C 2.433858 1.410017 0.000000 4 C 2.801380 2.430496 1.400934 0.000000 5 C 2.423222 2.801763 2.425045 1.396427 0.000000 6 C 1.395276 2.423218 2.801416 2.421318 1.398966 7 H 1.088455 2.163750 3.421403 3.889760 3.408764 8 H 3.890613 3.419776 2.162972 1.089300 2.155244 9 H 3.408420 3.890389 3.411039 2.157355 1.088629 10 H 2.154098 3.408457 3.889150 3.405953 2.158026 11 C 2.519213 1.485205 2.491065 3.779199 4.285965 12 H 3.217958 2.154945 2.884981 4.199002 4.823152 13 H 2.654628 2.167713 3.429187 4.590004 4.833350 14 C 3.808788 2.522749 1.499515 2.513679 3.797968 15 H 4.593952 3.435699 2.182704 2.667630 4.049133 16 H 4.265874 2.979832 2.163567 3.133720 4.367537 17 O 4.290547 2.936927 2.465231 3.654532 4.805803 18 S 3.831523 2.682137 3.015514 4.298564 5.091410 19 O 3.782029 3.009875 3.377685 4.361711 4.925731 6 7 8 9 10 6 C 0.000000 7 H 2.156200 0.000000 8 H 3.406644 4.978939 0.000000 9 H 2.159767 4.305680 2.480485 0.000000 10 H 1.087763 2.480298 4.302605 2.485174 0.000000 11 C 3.793386 2.741494 4.652091 5.374514 4.670280 12 H 4.429647 3.436950 4.976550 5.893423 5.316984 13 H 4.042421 2.417981 5.548701 5.902798 4.729310 14 C 4.300856 4.684174 2.722069 4.669620 5.388548 15 H 4.833238 5.547966 2.437414 4.736457 5.898995 16 H 4.822170 5.073334 3.296816 5.223486 5.891817 17 O 5.058496 4.960693 3.957212 5.741900 6.114292 18 S 4.897825 4.174371 4.920219 6.119203 5.830154 19 O 4.675064 4.080249 5.007330 5.866463 5.487128 11 12 13 14 15 11 C 0.000000 12 H 1.104579 0.000000 13 H 1.104126 1.769358 0.000000 14 C 2.878104 2.961356 3.970348 0.000000 15 H 3.931546 4.070749 5.003082 1.113760 0.000000 16 H 3.125248 2.798492 4.213513 1.107633 1.816099 17 O 2.654951 2.852809 3.641038 1.433727 2.001350 18 S 1.841627 2.437540 2.444984 2.743654 3.506945 19 O 2.650038 3.576478 2.945326 3.489779 4.019777 16 17 18 19 16 H 0.000000 17 O 2.035473 0.000000 18 S 3.298695 1.676094 0.000000 19 O 4.324844 2.617824 1.458921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9327632 0.8054250 0.6711865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0682424132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000447 -0.000227 -0.000464 Rot= 1.000000 0.000244 -0.000059 0.000065 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) = -0.767290403095E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000644693 0.000058996 0.000328746 2 6 0.000476735 0.000288395 -0.000562832 3 6 -0.000338411 -0.000751417 0.000087162 4 6 -0.000195494 -0.000090897 -0.000231156 5 6 -0.000384325 0.000580976 0.000010009 6 6 -0.000608642 0.000274076 0.000592266 7 1 -0.000000384 0.000113590 0.000005559 8 1 0.000031193 0.000040828 0.000034998 9 1 0.000146514 -0.000044539 -0.000100348 10 1 -0.000617809 -0.000572338 -0.000072022 11 6 0.000161234 -0.000452567 0.000033123 12 1 0.000169774 -0.000065091 -0.000039766 13 1 -0.000087854 0.000349574 -0.000031372 14 6 -0.001303510 0.000254996 -0.003121724 15 1 -0.000207972 -0.000654230 0.001652568 16 1 0.000270513 0.000420793 0.000446529 17 8 0.002335317 -0.000602558 0.000916384 18 16 -0.001443026 -0.000014685 -0.000083775 19 8 0.000951457 0.000866098 0.000135651 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121724 RMS 0.000725066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 41 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25671 NET REACTION COORDINATE UP TO THIS POINT = 10.68426 # 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 -1.552604 -1.399184 0.608320 2 6 0 -0.526614 -0.441558 0.649879 3 6 0 -0.732059 0.826724 0.072405 4 6 0 -1.961606 1.125759 -0.531447 5 6 0 -2.978879 0.171068 -0.563919 6 6 0 -2.773231 -1.091546 0.004622 7 1 0 -1.397104 -2.385195 1.043048 8 1 0 -2.121942 2.102268 -0.986844 9 1 0 -3.927964 0.405381 -1.038700 10 1 0 -3.568350 -1.837343 -0.025514 11 6 0 0.798213 -0.756572 1.241278 12 1 0 0.982466 -0.188433 2.170439 13 1 0 0.907013 -1.824599 1.500692 14 6 0 0.358880 1.855159 0.093095 15 1 0 0.238151 2.619911 -0.699929 16 1 0 0.416067 2.362153 1.080088 17 8 0 1.679062 1.334122 -0.138090 18 16 0 2.061812 -0.289163 -0.010197 19 8 0 1.761553 -1.052596 -1.214331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404077 0.000000 3 C 2.432111 1.408624 0.000000 4 C 2.800302 2.431299 1.402086 0.000000 5 C 2.423654 2.803965 2.425488 1.395470 0.000000 6 C 1.396075 2.426135 2.801917 2.421270 1.399901 7 H 1.088754 2.165655 3.420651 3.889023 3.408641 8 H 3.889584 3.419793 2.163515 1.089340 2.154701 9 H 3.407560 3.890731 3.409677 2.154720 1.086776 10 H 2.158000 3.414167 3.892479 3.408456 2.161266 11 C 2.517920 1.484638 2.492954 3.781841 4.287851 12 H 3.214453 2.157196 2.893421 4.206524 4.826821 13 H 2.650852 2.166095 3.428713 4.589463 4.831713 14 C 3.809196 2.523690 1.499418 2.511320 3.795848 15 H 4.590364 3.432118 2.180212 2.664546 4.045320 16 H 4.271520 2.989066 2.165909 3.127146 4.362255 17 O 4.297878 2.939207 2.472906 3.667779 4.819796 18 S 3.831281 2.675607 3.009608 4.296696 5.091855 19 O 3.798133 3.014026 3.377222 4.367318 4.938834 6 7 8 9 10 6 C 0.000000 7 H 2.155361 0.000000 8 H 3.406997 4.978270 0.000000 9 H 2.159333 4.304212 2.478675 0.000000 10 H 1.090567 2.481184 4.305437 2.487103 0.000000 11 C 3.794303 2.740643 4.654546 5.374493 4.673296 12 H 4.428502 3.429158 4.985288 5.896059 5.315170 13 H 4.039776 2.415090 5.548214 5.899010 4.728460 14 C 4.301281 4.686842 2.716949 4.664745 5.391825 15 H 4.831120 5.546450 2.433170 4.730267 5.900119 16 H 4.822477 5.081955 3.283479 5.214290 5.893531 17 O 5.072193 4.969024 3.969643 5.754338 6.132389 18 S 4.901192 4.179328 4.916969 6.116995 5.839163 19 O 4.695916 4.104716 5.008637 5.875980 5.516972 11 12 13 14 15 11 C 0.000000 12 H 1.104569 0.000000 13 H 1.104452 1.769546 0.000000 14 C 2.886603 2.980014 3.977737 0.000000 15 H 3.934792 4.084092 5.004375 1.108290 0.000000 16 H 3.146182 2.831106 4.236369 1.111067 1.807360 17 O 2.655099 2.851793 3.641316 1.437986 2.011253 18 S 1.838844 2.435223 2.444159 2.740212 3.502025 19 O 2.654367 3.579165 2.949165 3.483086 4.009073 16 17 18 19 16 H 0.000000 17 O 2.033706 0.000000 18 S 3.305552 1.672695 0.000000 19 O 4.328417 2.619450 1.457025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9366277 0.8035958 0.6699257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9701779948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000407 -0.000131 -0.000092 Rot= 1.000000 0.000180 -0.000061 0.000041 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) = -0.768192098008E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000750416 0.000275401 0.000371135 2 6 -0.001189095 -0.000574106 0.000272877 3 6 0.000093355 0.000205884 -0.000591647 4 6 0.000655120 -0.000137021 -0.000201991 5 6 0.000086217 -0.000460729 0.000511686 6 6 -0.000176200 -0.000155654 0.000662467 7 1 0.000266663 0.000247569 -0.000223522 8 1 0.000030040 0.000035467 0.000037844 9 1 -0.000827363 0.000140295 -0.000280825 10 1 0.000635350 0.000415446 -0.000131484 11 6 -0.000535234 -0.000744728 -0.000521485 12 1 -0.000010593 0.000024474 -0.000130864 13 1 0.000084301 0.000422823 0.000051674 14 6 0.000808951 -0.000180115 0.000635618 15 1 0.000318790 0.000095847 -0.000614316 16 1 -0.000038892 -0.000456840 -0.000420939 17 8 -0.001635671 0.000688925 0.000605396 18 16 0.002399637 0.000038759 0.000871180 19 8 -0.000214960 0.000118303 -0.000902802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399637 RMS 0.000595587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 42 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24749 NET REACTION COORDINATE UP TO THIS POINT = 10.93175 # 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 -1.559392 -1.397695 0.612878 2 6 0 -0.532023 -0.444104 0.647745 3 6 0 -0.732805 0.823378 0.065969 4 6 0 -1.960532 1.122351 -0.537892 5 6 0 -2.984506 0.172389 -0.559173 6 6 0 -2.781007 -1.088441 0.013557 7 1 0 -1.400185 -2.381936 1.047547 8 1 0 -2.117605 2.097025 -0.999081 9 1 0 -3.940831 0.411247 -1.025407 10 1 0 -3.578465 -1.829876 -0.007613 11 6 0 0.795452 -0.763629 1.233036 12 1 0 0.978674 -0.201041 2.165862 13 1 0 0.905343 -1.831439 1.486959 14 6 0 0.358494 1.852121 0.085476 15 1 0 0.248784 2.603225 -0.725592 16 1 0 0.401748 2.370658 1.064207 17 8 0 1.678810 1.334472 -0.129006 18 16 0 2.071490 -0.288979 -0.006579 19 8 0 1.765726 -1.042175 -1.218874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402154 0.000000 3 C 2.432184 1.409002 0.000000 4 C 2.799253 2.429023 1.400481 0.000000 5 C 2.422770 2.802032 2.425850 1.396927 0.000000 6 C 1.395409 2.423900 2.802308 2.421751 1.399687 7 H 1.087665 2.160727 3.418030 3.886854 3.408255 8 H 3.888841 3.418105 2.161985 1.089659 2.156215 9 H 3.409913 3.892433 3.413560 2.159844 1.090406 10 H 2.156026 3.410376 3.891395 3.408012 2.160109 11 C 2.516332 1.485549 2.493232 3.780021 4.286750 12 H 3.207103 2.155450 2.896228 4.207206 4.824112 13 H 2.650862 2.166796 3.427944 4.586736 4.830415 14 C 3.810215 2.526226 1.499875 2.509787 3.796409 15 H 4.590029 3.432481 2.181271 2.666327 4.048559 16 H 4.272031 2.994704 2.162814 3.115343 4.351376 17 O 4.301288 2.941846 2.472877 3.668378 4.825142 18 S 3.846593 2.688956 3.017726 4.304805 5.106987 19 O 3.812889 3.020200 3.372502 4.362787 4.947229 6 7 8 9 10 6 C 0.000000 7 H 2.156139 0.000000 8 H 3.407746 4.976392 0.000000 9 H 2.161876 4.307424 2.483283 0.000000 10 H 1.089089 2.482547 4.305540 2.487941 0.000000 11 C 3.792584 2.733889 4.653127 5.377108 4.669823 12 H 4.422114 3.415538 4.988478 5.895814 5.305149 13 H 4.038829 2.410724 5.545399 5.901444 4.726340 14 C 4.302156 4.684632 2.714278 4.668445 5.391235 15 H 4.832637 5.542108 2.435330 4.737883 5.900485 16 H 4.816551 5.082755 3.267901 5.202286 5.885184 17 O 5.077480 4.967512 3.968789 5.765089 6.137327 18 S 4.917953 4.188577 4.922051 6.138105 5.856309 19 O 4.711030 4.117599 4.998315 5.891915 5.536064 11 12 13 14 15 11 C 0.000000 12 H 1.104644 0.000000 13 H 1.103074 1.767622 0.000000 14 C 2.889633 2.987993 3.978922 0.000000 15 H 3.933291 4.093550 4.999270 1.110866 0.000000 16 H 3.163426 2.856592 4.253229 1.108453 1.811316 17 O 2.652830 2.848580 3.637662 1.434294 2.002655 18 S 1.841252 2.433409 2.443305 2.743563 3.493434 19 O 2.651582 3.575388 2.946987 3.472547 3.979119 16 17 18 19 16 H 0.000000 17 O 2.031829 0.000000 18 S 3.317874 1.674747 0.000000 19 O 4.326700 2.616069 1.459608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9428217 0.8004688 0.6678491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9030316212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000332 -0.000197 -0.000393 Rot= 1.000000 0.000207 -0.000069 0.000059 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) = -0.768879689006E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341130 -0.000353135 0.000421449 2 6 0.001649625 0.000264095 -0.000338846 3 6 0.000608844 -0.000181261 -0.000188391 4 6 -0.001380958 -0.000069784 -0.000449561 5 6 -0.000625427 0.000328744 0.000075382 6 6 -0.001000321 0.000794854 0.000321362 7 1 -0.000133756 -0.000443058 0.000067417 8 1 -0.000111403 -0.000137987 0.000032462 9 1 0.001078184 -0.000246566 0.000239520 10 1 0.000054248 -0.000119623 -0.000252039 11 6 0.000439573 0.000246715 -0.000085595 12 1 -0.000067411 0.000089068 0.000078191 13 1 -0.000081624 -0.000245222 0.000036293 14 6 -0.000653714 -0.000193451 -0.001669867 15 1 -0.000343441 0.000016475 0.000402405 16 1 0.000226063 0.000207602 0.000495814 17 8 0.001521000 -0.000526798 0.000880487 18 16 -0.001862584 -0.000445546 -0.000658925 19 8 0.001024230 0.001014878 0.000592444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862584 RMS 0.000646862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 43 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25067 NET REACTION COORDINATE UP TO THIS POINT = 11.18241 # 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 -1.562749 -1.397606 0.615893 2 6 0 -0.529007 -0.447027 0.642450 3 6 0 -0.730186 0.819314 0.057979 4 6 0 -1.964192 1.120968 -0.538807 5 6 0 -2.989689 0.174154 -0.553293 6 6 0 -2.786229 -1.085013 0.021170 7 1 0 -1.406937 -2.382723 1.051535 8 1 0 -2.121611 2.093843 -1.002662 9 1 0 -3.944418 0.412813 -1.017300 10 1 0 -3.582302 -1.824917 -0.000006 11 6 0 0.795688 -0.769273 1.230153 12 1 0 0.976674 -0.212350 2.166698 13 1 0 0.902138 -1.840377 1.477195 14 6 0 0.357105 1.851931 0.071142 15 1 0 0.246756 2.590703 -0.753618 16 1 0 0.389784 2.388930 1.044618 17 8 0 1.686132 1.335576 -0.113881 18 16 0 2.068320 -0.289237 -0.005692 19 8 0 1.776802 -1.035316 -1.222039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404609 0.000000 3 C 2.432933 1.409148 0.000000 4 C 2.799590 2.431817 1.403538 0.000000 5 C 2.423548 2.805463 2.428011 1.395819 0.000000 6 C 1.395820 2.426534 2.802700 2.419850 1.398894 7 H 1.088355 2.164494 3.420261 3.887875 3.408547 8 H 3.888736 3.420351 2.164590 1.089233 2.154228 9 H 3.408414 3.893473 3.413614 2.156788 1.088012 10 H 2.154188 3.410857 3.889715 3.403942 2.157220 11 C 2.516812 1.484606 2.495174 3.784068 4.289500 12 H 3.202888 2.155338 2.902481 4.212622 4.824911 13 H 2.648311 2.164809 3.428208 4.587992 4.829858 14 C 3.813408 2.529189 1.499558 2.508937 3.795509 15 H 4.588733 3.431999 2.179662 2.663561 4.044059 16 H 4.281827 3.008084 2.165983 3.107437 4.345042 17 O 4.307909 2.942201 2.476823 3.681234 4.837901 18 S 3.847013 2.681621 3.010743 4.305118 5.108625 19 O 3.829080 3.023104 3.370917 4.371659 4.962809 6 7 8 9 10 6 C 0.000000 7 H 2.155957 0.000000 8 H 3.405154 4.976960 0.000000 9 H 2.159469 4.305103 2.479658 0.000000 10 H 1.087032 2.479738 4.300653 2.484642 0.000000 11 C 3.793608 2.736181 4.657632 5.377451 4.668455 12 H 4.418627 3.411116 4.996273 5.894559 5.298985 13 H 4.036661 2.409804 5.547147 5.898176 4.721501 14 C 4.302172 4.690982 2.712123 4.664641 5.389174 15 H 4.828062 5.543307 2.432706 4.730611 5.892989 16 H 4.816927 5.098718 3.253542 5.190554 5.884319 17 O 5.087190 4.975040 3.982940 5.776743 6.144760 18 S 4.919413 4.192592 4.922250 6.137528 5.855585 19 O 4.729619 4.137734 5.003738 5.905198 5.553093 11 12 13 14 15 11 C 0.000000 12 H 1.104552 0.000000 13 H 1.104366 1.769587 0.000000 14 C 2.899374 3.006073 3.988381 0.000000 15 H 3.940319 4.113166 5.004050 1.112740 0.000000 16 H 3.189581 2.893123 4.282133 1.112246 1.815164 17 O 2.651359 2.846128 3.637697 1.437765 2.014053 18 S 1.837754 2.432464 2.442329 2.742036 3.488774 19 O 2.654545 3.577851 2.949411 3.467571 3.963391 16 17 18 19 16 H 0.000000 17 O 2.032780 0.000000 18 S 3.330648 1.672659 0.000000 19 O 4.334399 2.618656 1.456405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9459002 0.7988892 0.6664805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7964978871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000401 -0.000142 -0.000432 Rot= 1.000000 0.000196 -0.000040 0.000014 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) = -0.769463954102E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283616 0.000737241 -0.000075990 2 6 -0.001360337 0.000140514 -0.000212834 3 6 -0.001165479 -0.000046197 -0.000213373 4 6 0.001168183 -0.000525688 0.000165021 5 6 0.000217027 0.000773461 0.000077692 6 6 0.000750174 -0.000192006 0.000817301 7 1 0.000023067 0.000096299 0.000000922 8 1 0.000057838 0.000116542 0.000144742 9 1 -0.000154534 0.000058247 -0.000167623 10 1 -0.000853065 -0.000832063 0.000018239 11 6 -0.000534336 -0.000745317 -0.000452700 12 1 0.000027828 0.000107540 0.000038554 13 1 0.000116754 0.000278264 0.000139667 14 6 0.000780239 0.000485093 -0.000884359 15 1 0.000568417 -0.000922829 0.001157708 16 1 0.000096263 -0.000704973 -0.001139641 17 8 -0.001762669 0.000704886 0.000662379 18 16 0.002099156 0.000709387 0.001372683 19 8 -0.000358142 -0.000238399 -0.001448388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099156 RMS 0.000716938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 44 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24730 NET REACTION COORDINATE UP TO THIS POINT = 11.42972 # 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 -1.568078 -1.395914 0.620059 2 6 0 -0.533095 -0.448728 0.639467 3 6 0 -0.733459 0.816744 0.055177 4 6 0 -1.963468 1.118514 -0.541815 5 6 0 -2.990409 0.175013 -0.552556 6 6 0 -2.793793 -1.082781 0.030933 7 1 0 -1.418081 -2.378655 1.064784 8 1 0 -2.121537 2.091104 -1.006148 9 1 0 -3.942928 0.415264 -1.017866 10 1 0 -3.604195 -1.817797 0.031149 11 6 0 0.792816 -0.777408 1.223172 12 1 0 0.971832 -0.230247 2.167316 13 1 0 0.899176 -1.851448 1.458849 14 6 0 0.358074 1.847248 0.060453 15 1 0 0.259519 2.573110 -0.770690 16 1 0 0.381475 2.394107 1.022614 17 8 0 1.685588 1.335898 -0.107702 18 16 0 2.075625 -0.288826 -0.000239 19 8 0 1.781563 -1.023467 -1.229234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403113 0.000000 3 C 2.431365 1.408176 0.000000 4 C 2.797969 2.428506 1.400138 0.000000 5 C 2.421954 2.801493 2.423837 1.394603 0.000000 6 C 1.395528 2.425509 2.802457 2.421400 1.400416 7 H 1.089063 2.165344 3.420320 3.887003 3.407231 8 H 3.887179 3.417886 2.162676 1.089276 2.152229 9 H 3.406329 3.888470 3.407829 2.153937 1.086980 10 H 2.161151 3.417024 3.896474 3.412066 2.165349 11 C 2.513984 1.485524 2.497008 3.782433 4.286386 12 H 3.194358 2.155658 2.909525 4.215985 4.822996 13 H 2.645453 2.165736 3.428563 4.584546 4.825056 14 C 3.813308 2.530009 1.501136 2.506659 3.792689 15 H 4.585569 3.427578 2.180111 2.666441 4.044810 16 H 4.281012 3.010806 2.160343 3.094080 4.333029 17 O 4.310310 2.943757 2.479484 3.681212 4.838440 18 S 3.858365 2.690764 3.019322 4.311401 5.117118 19 O 3.844306 3.029853 3.370671 4.368739 4.966484 6 7 8 9 10 6 C 0.000000 7 H 2.154233 0.000000 8 H 3.406026 4.976178 0.000000 9 H 2.159776 4.303285 2.475084 0.000000 10 H 1.094075 2.482348 4.307408 2.490328 0.000000 11 C 3.791893 2.734437 4.657433 5.373266 4.673011 12 H 4.412582 3.397487 5.002847 5.892108 5.293727 13 H 4.033338 2.408924 5.544784 5.892205 4.724385 14 C 4.303511 4.692724 2.710272 4.659610 5.397498 15 H 4.830203 5.541055 2.440738 4.730535 5.903499 16 H 4.811913 5.100925 3.236164 5.174924 5.882916 17 O 5.092552 4.980501 3.983936 5.775479 6.160104 18 S 4.933819 4.208045 4.928700 6.144452 5.882099 19 O 4.746095 4.163745 4.998451 5.906303 5.588015 11 12 13 14 15 11 C 0.000000 12 H 1.105820 0.000000 13 H 1.104725 1.770733 0.000000 14 C 2.903400 3.021846 3.991072 0.000000 15 H 3.935208 4.122873 4.995670 1.107876 0.000000 16 H 3.204362 2.923372 4.299192 1.106958 1.806337 17 O 2.652231 2.852712 3.637541 1.432497 2.000980 18 S 1.838762 2.433121 2.440237 2.741619 3.475991 19 O 2.655647 3.580699 2.947872 3.454073 3.932207 16 17 18 19 16 H 0.000000 17 O 2.024384 0.000000 18 S 3.333842 1.674337 0.000000 19 O 4.325607 2.614125 1.461711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9511858 0.7964270 0.6649691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7553880899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000376 -0.000354 -0.000181 Rot= 1.000000 0.000207 -0.000073 0.000097 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) = -0.769548593137E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001366029 -0.000717663 0.000714937 2 6 0.000808965 -0.000433660 0.000153815 3 6 0.002521218 0.000005195 -0.000332205 4 6 -0.000663126 0.000899039 -0.000772074 5 6 -0.001149634 -0.001795248 0.000816984 6 6 -0.001899770 -0.000173782 0.000552942 7 1 0.000344843 0.000294095 -0.000292670 8 1 0.000164286 0.000241073 -0.000087159 9 1 -0.000746894 0.000039943 -0.000344664 10 1 0.002172552 0.001529018 -0.000608374 11 6 0.000298113 -0.000171285 -0.000065047 12 1 -0.000095833 -0.000149306 -0.000452124 13 1 -0.000090233 0.000390443 0.000141954 14 6 -0.001415084 -0.000876793 -0.000672262 15 1 -0.000709876 0.000862305 -0.000919920 16 1 0.000073776 0.000801365 0.001501428 17 8 0.001976108 -0.001376028 0.000760200 18 16 -0.001249334 -0.001055973 -0.002371607 19 8 0.001025953 0.001687263 0.002275846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521218 RMS 0.001044871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 45 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24781 NET REACTION COORDINATE UP TO THIS POINT = 11.67753 # 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 -1.573783 -1.395420 0.623937 2 6 0 -0.533122 -0.451906 0.636508 3 6 0 -0.728698 0.812303 0.047396 4 6 0 -1.963403 1.116113 -0.546363 5 6 0 -2.997773 0.176940 -0.545533 6 6 0 -2.799421 -1.080026 0.037297 7 1 0 -1.420722 -2.376672 1.067953 8 1 0 -2.115483 2.087863 -1.015490 9 1 0 -3.955772 0.420468 -1.004542 10 1 0 -3.600414 -1.812739 0.029175 11 6 0 0.792348 -0.784296 1.217611 12 1 0 0.971428 -0.242744 2.163171 13 1 0 0.897485 -1.858741 1.448351 14 6 0 0.354657 1.848386 0.050344 15 1 0 0.254941 2.560507 -0.798247 16 1 0 0.367785 2.417219 1.006397 17 8 0 1.690594 1.336372 -0.091981 18 16 0 2.077199 -0.287469 -0.002563 19 8 0 1.788390 -1.018687 -1.226679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404760 0.000000 3 C 2.433230 1.408378 0.000000 4 C 2.798072 2.429727 1.403334 0.000000 5 C 2.422339 2.804848 2.429804 1.397128 0.000000 6 C 1.394923 2.426870 2.805156 2.421282 1.399642 7 H 1.087858 2.163031 3.419064 3.885881 3.407545 8 H 3.887727 3.418097 2.163319 1.089728 2.156600 9 H 3.409291 3.894691 3.416740 2.159487 1.089843 10 H 2.152935 3.410131 3.890749 3.404295 2.156917 11 C 2.514855 1.484936 2.496420 3.783824 4.289250 12 H 3.189985 2.153630 2.912054 4.219159 4.823667 13 H 2.646033 2.164465 3.426606 4.584029 4.826241 14 C 3.817089 2.534380 1.499045 2.503135 3.793097 15 H 4.584343 3.428440 2.176896 2.659092 4.040470 16 H 4.295600 3.029907 2.167421 3.088427 4.330625 17 O 4.316409 2.945089 2.479325 3.688723 4.850853 18 S 3.866487 2.692439 3.014142 4.311871 5.125020 19 O 3.856282 3.030202 3.363261 4.369915 4.980044 6 7 8 9 10 6 C 0.000000 7 H 2.155077 0.000000 8 H 3.407587 4.975491 0.000000 9 H 2.161957 4.306473 2.483343 0.000000 10 H 1.085599 2.479544 4.302446 2.486376 0.000000 11 C 3.792282 2.730520 4.657415 5.379039 4.665451 12 H 4.409046 3.387556 5.006459 5.895045 5.283991 13 H 4.032937 2.405626 5.542939 5.896235 4.716701 14 C 4.303948 4.694530 2.700915 4.661709 5.389515 15 H 4.825012 5.537715 2.426828 4.727836 5.888435 16 H 4.816749 5.117025 3.219180 5.169530 5.881676 17 O 5.100581 4.981208 3.987961 5.792504 6.158437 18 S 4.940765 4.212627 4.924105 6.156450 5.879008 19 O 4.759139 4.172273 4.993544 5.925868 5.589892 11 12 13 14 15 11 C 0.000000 12 H 1.104279 0.000000 13 H 1.103960 1.768582 0.000000 14 C 2.912919 3.035995 3.998985 0.000000 15 H 3.942106 4.140238 4.998982 1.112280 0.000000 16 H 3.236443 2.962755 4.331252 1.112556 1.813837 17 O 2.649360 2.845438 3.634610 1.437757 2.014552 18 S 1.840246 2.432105 2.442493 2.744418 3.473429 19 O 2.649830 3.572198 2.941971 3.450578 3.917353 16 17 18 19 16 H 0.000000 17 O 2.030884 0.000000 18 S 3.354912 1.671622 0.000000 19 O 4.337073 2.615991 1.454837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9552704 0.7946947 0.6632954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6709954006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000278 -0.000015 -0.000568 Rot= 1.000000 0.000168 -0.000032 0.000010 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) = -0.770211205983E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000800804 0.000702570 0.000255352 2 6 -0.000098422 -0.000104924 -0.000321384 3 6 -0.001503511 -0.000092334 -0.000133622 4 6 -0.000755200 -0.001010269 0.000261921 5 6 0.000700825 0.001404377 -0.000320611 6 6 0.000547770 0.001323154 0.000219862 7 1 0.000021387 -0.000273639 0.000003263 8 1 -0.000200385 -0.000235382 0.000105272 9 1 0.000807222 -0.000184369 0.000241115 10 1 -0.001367020 -0.001278306 -0.000011533 11 6 0.000248144 -0.000191757 -0.000323038 12 1 0.000049945 0.000253122 0.000220208 13 1 0.000072878 0.000065164 0.000088218 14 6 0.001575307 0.000144977 -0.000907914 15 1 0.000524954 -0.000592275 0.000890120 16 1 0.000154406 -0.001089944 -0.001090961 17 8 -0.001420367 0.001031015 0.000761890 18 16 -0.000028558 0.001184964 0.003170800 19 8 -0.000130179 -0.001056145 -0.003108958 ------------------------------------------------------------------- Cartesian Forces: Max 0.003170800 RMS 0.000915415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 46 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23648 NET REACTION COORDINATE UP TO THIS POINT = 11.91401 # 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 -1.572842 -1.394150 0.624294 2 6 0 -0.533016 -0.453262 0.633872 3 6 0 -0.731055 0.809751 0.043440 4 6 0 -1.967076 1.115081 -0.545466 5 6 0 -3.000919 0.178716 -0.540936 6 6 0 -2.801558 -1.076781 0.042960 7 1 0 -1.420007 -2.376890 1.065885 8 1 0 -2.119867 2.084616 -1.018625 9 1 0 -3.962656 0.423451 -0.990748 10 1 0 -3.607511 -1.809895 0.041632 11 6 0 0.791899 -0.788265 1.216022 12 1 0 0.967179 -0.253771 2.166686 13 1 0 0.894998 -1.865038 1.439755 14 6 0 0.358009 1.843463 0.035703 15 1 0 0.266891 2.540129 -0.827526 16 1 0 0.360119 2.424334 0.981163 17 8 0 1.692988 1.337268 -0.085677 18 16 0 2.075079 -0.289515 0.005414 19 8 0 1.797022 -1.008058 -1.238015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402355 0.000000 3 C 2.429646 1.408202 0.000000 4 C 2.796426 2.430445 1.402777 0.000000 5 C 2.423030 2.805372 2.427341 1.394859 0.000000 6 C 1.395857 2.425745 2.801070 2.418029 1.398911 7 H 1.088181 2.161881 3.416830 3.884533 3.407679 8 H 3.885902 3.419015 2.163807 1.089598 2.153345 9 H 3.409288 3.894926 3.414970 2.158464 1.089571 10 H 2.156900 3.412290 3.890573 3.404585 2.159147 11 C 2.511819 1.485438 2.499599 3.786490 4.290387 12 H 3.182946 2.154043 2.919461 4.223669 4.823283 13 H 2.641392 2.163744 3.427572 4.584068 4.824753 14 C 3.815333 2.535089 1.501559 2.504859 3.792927 15 H 4.579405 3.425774 2.179147 2.664756 4.041903 16 H 4.294708 3.032963 2.162606 3.075805 4.319278 17 O 4.316289 2.945988 2.484136 3.695516 4.856158 18 S 3.861420 2.687738 3.014004 4.314554 5.126743 19 O 3.869528 3.039875 3.367155 4.376731 4.991452 6 7 8 9 10 6 C 0.000000 7 H 2.155306 0.000000 8 H 3.403836 4.973934 0.000000 9 H 2.160416 4.305429 2.481152 0.000000 10 H 1.089504 2.481079 4.301680 2.485915 0.000000 11 C 3.791075 2.727415 4.661059 5.379952 4.666662 12 H 4.403514 3.379061 5.014391 5.893326 5.278747 13 H 4.029506 2.400212 5.543719 5.894178 4.714911 14 C 4.302412 4.694038 2.703633 4.662422 5.391884 15 H 4.822361 5.532423 2.437339 4.732444 5.889749 16 H 4.809807 5.121306 3.203887 5.155419 5.878223 17 O 5.103443 4.981144 3.995846 5.800045 6.165723 18 S 4.939918 4.206823 4.927750 6.160755 5.882577 19 O 4.774156 4.186996 4.995476 5.940055 5.611544 11 12 13 14 15 11 C 0.000000 12 H 1.104613 0.000000 13 H 1.104593 1.769130 0.000000 14 C 2.916746 3.051322 4.001587 0.000000 15 H 3.940803 4.154707 4.994055 1.113019 0.000000 16 H 3.249983 2.991026 4.346852 1.109644 1.814788 17 O 2.650335 2.851551 3.635725 1.432876 2.007727 18 S 1.833270 2.428955 2.435611 2.738401 3.459801 19 O 2.660993 3.584631 2.952714 3.438646 3.885799 16 17 18 19 16 H 0.000000 17 O 2.023957 0.000000 18 S 3.355317 1.673534 0.000000 19 O 4.332523 2.615198 1.462783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9584739 0.7934421 0.6627688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6305670465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000219 -0.000320 -0.000415 Rot= 1.000000 0.000211 -0.000063 0.000035 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) = -0.770493549124E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001511818 -0.000797935 0.000067716 2 6 0.000483074 0.000835406 -0.000106816 3 6 0.000779203 0.000686359 -0.000574379 4 6 0.000905231 0.000544865 -0.000352999 5 6 -0.001243521 0.000033605 0.000416476 6 6 -0.000438092 -0.000742229 0.000642596 7 1 -0.000062751 -0.000184472 0.000048335 8 1 0.000003997 0.000110418 0.000248739 9 1 0.000689886 -0.000135073 -0.000144861 10 1 0.000214075 -0.000052666 -0.000074363 11 6 -0.000968456 -0.000696231 -0.000545639 12 1 0.000104662 0.000312356 0.000156972 13 1 0.000039340 0.000038686 0.000331253 14 6 -0.001490784 0.000600796 -0.001834310 15 1 -0.000178297 -0.000431350 0.001113075 16 1 0.000090425 0.000171234 0.000150925 17 8 0.000399198 -0.001145675 0.000924624 18 16 0.001827820 -0.001218543 -0.003826419 19 8 0.000356808 0.002070447 0.003359075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003826419 RMS 0.001000018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 47 Step number 1 out of a maximum of 20 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23841 NET REACTION COORDINATE UP TO THIS POINT = 12.15243 # 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 -1.579740 -1.395444 0.625871 2 6 0 -0.534367 -0.454775 0.628055 3 6 0 -0.730407 0.808771 0.037765 4 6 0 -1.968799 1.114695 -0.546567 5 6 0 -3.004726 0.180347 -0.536374 6 6 0 -2.809590 -1.076309 0.049586 7 1 0 -1.426260 -2.377505 1.068986 8 1 0 -2.126879 2.084852 -1.014903 9 1 0 -3.961648 0.425633 -0.988565 10 1 0 -3.621684 -1.805342 0.059303 11 6 0 0.789035 -0.794451 1.208370 12 1 0 0.963583 -0.264918 2.163230 13 1 0 0.891806 -1.871690 1.428293 14 6 0 0.353832 1.844887 0.024949 15 1 0 0.269096 2.527658 -0.846351 16 1 0 0.349427 2.440331 0.961350 17 8 0 1.694972 1.335228 -0.071771 18 16 0 2.084927 -0.287711 0.002375 19 8 0 1.799142 -1.004000 -1.230474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406295 0.000000 3 C 2.434296 1.408340 0.000000 4 C 2.797637 2.429108 1.403085 0.000000 5 C 2.421676 2.803916 2.428390 1.395082 0.000000 6 C 1.395165 2.428492 2.806540 2.421327 1.400218 7 H 1.088279 2.164898 3.420523 3.885848 3.407541 8 H 3.886381 3.418349 2.164861 1.088822 2.150987 9 H 3.405321 3.890352 3.411901 2.154441 1.086436 10 H 2.158369 3.417461 3.897889 3.409652 2.162968 11 C 2.512288 1.484432 2.499868 3.785537 4.288004 12 H 3.179630 2.153291 2.922330 4.224358 4.820124 13 H 2.641823 2.163792 3.427829 4.582753 4.822212 14 C 3.820936 2.537928 1.499759 2.500885 3.790209 15 H 4.579995 3.422621 2.176061 2.663552 4.040280 16 H 4.306669 3.045294 2.163571 3.066806 4.312893 17 O 4.320534 2.943437 2.484275 3.700985 4.861766 18 S 3.878866 2.698163 3.021528 4.324439 5.139445 19 O 3.875059 3.033321 3.360533 4.376525 4.996158 6 7 8 9 10 6 C 0.000000 7 H 2.155432 0.000000 8 H 3.404728 4.974544 0.000000 9 H 2.158894 4.303404 2.473880 0.000000 10 H 1.091367 2.483288 4.303716 2.488142 0.000000 11 C 3.791085 2.726357 4.662175 5.374395 4.668694 12 H 4.400305 3.372202 5.017260 5.888003 5.274855 13 H 4.029119 2.399663 5.543996 5.888541 4.717005 14 C 4.305953 4.699716 2.700518 4.654553 5.397229 15 H 4.823856 5.532031 2.442372 4.726302 5.893494 16 H 4.814298 5.135776 3.188107 5.142620 5.882955 17 O 5.110903 4.982751 4.007241 5.802175 6.176342 18 S 4.957864 4.222953 4.939961 6.168622 5.905240 19 O 4.783742 4.192523 5.000111 5.940460 5.629479 11 12 13 14 15 11 C 0.000000 12 H 1.105726 0.000000 13 H 1.104252 1.768333 0.000000 14 C 2.925063 3.065179 4.008957 0.000000 15 H 3.940637 4.163937 4.991597 1.110189 0.000000 16 H 3.273849 3.023256 4.371011 1.109693 1.811591 17 O 2.644809 2.844403 3.630371 1.437972 2.013700 18 S 1.841343 2.434589 2.442492 2.746848 3.455992 19 O 2.648053 3.572341 2.940269 3.432370 3.867970 16 17 18 19 16 H 0.000000 17 O 2.024619 0.000000 18 S 3.372508 1.670777 0.000000 19 O 4.332341 2.612553 1.454187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9641970 0.7910939 0.6602978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5601486649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000446 -0.000099 -0.000293 Rot= 1.000000 0.000152 -0.000059 0.000035 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) = -0.770775325374E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478753 0.001169539 -0.000235087 2 6 -0.001015828 -0.000479544 -0.000441419 3 6 -0.000272009 -0.000689382 -0.000019835 4 6 -0.000198330 -0.000306662 0.000142607 5 6 0.000255861 -0.000768554 0.000540319 6 6 -0.000449209 -0.000137687 0.000969814 7 1 0.000002376 0.000077580 0.000023842 8 1 0.000287060 0.000402686 -0.000130431 9 1 -0.000912357 0.000192067 -0.000469734 10 1 0.001043363 0.000666168 -0.000429357 11 6 0.001207064 -0.000030245 0.000170359 12 1 0.000013978 0.000118243 -0.000469112 13 1 0.000041866 0.000135145 0.000009265 14 6 0.001831508 -0.001484324 -0.000830946 15 1 0.000171975 0.000029742 0.000100248 16 1 0.000168036 -0.000082703 0.000166088 17 8 -0.001180489 0.001192871 0.000613259 18 16 -0.001530822 0.001553081 0.004203078 19 8 0.000057205 -0.001558022 -0.003912958 ------------------------------------------------------------------- Cartesian Forces: Max 0.004203078 RMS 0.001029776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 48 Step number 1 out of a maximum of 20 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24220 NET REACTION COORDINATE UP TO THIS POINT = 12.39462 # 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 -1.582230 -1.393555 0.629281 2 6 0 -0.535183 -0.457762 0.626635 3 6 0 -0.729089 0.803957 0.034218 4 6 0 -1.967644 1.112716 -0.547785 5 6 0 -3.007120 0.181529 -0.532669 6 6 0 -2.812857 -1.073585 0.055988 7 1 0 -1.436401 -2.374997 1.078933 8 1 0 -2.121782 2.084536 -1.016019 9 1 0 -3.967786 0.431749 -0.981068 10 1 0 -3.622306 -1.799453 0.064888 11 6 0 0.789704 -0.800210 1.205428 12 1 0 0.960536 -0.276903 2.162106 13 1 0 0.890881 -1.880710 1.415346 14 6 0 0.357520 1.839246 0.012996 15 1 0 0.276225 2.504764 -0.874795 16 1 0 0.341680 2.460628 0.936945 17 8 0 1.696138 1.338346 -0.064779 18 16 0 2.081004 -0.287969 0.008689 19 8 0 1.808453 -0.994465 -1.241578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404288 0.000000 3 C 2.431256 1.407298 0.000000 4 C 2.795607 2.428498 1.402882 0.000000 5 C 2.421018 2.804131 2.428621 1.395653 0.000000 6 C 1.394808 2.427483 2.804947 2.420503 1.399845 7 H 1.089350 2.166232 3.420156 3.884916 3.405914 8 H 3.885259 3.417438 2.163903 1.089695 2.153807 9 H 3.408201 3.893418 3.414455 2.156854 1.089290 10 H 2.155273 3.412627 3.892221 3.404996 2.158661 11 C 2.511987 1.485799 2.500363 3.786292 4.289599 12 H 3.172086 2.151176 2.924208 4.224782 4.818118 13 H 2.640359 2.163448 3.426259 4.581009 4.820996 14 C 3.820136 2.539629 1.500998 2.499742 3.790327 15 H 4.573073 3.418952 2.174789 2.660767 4.036685 16 H 4.318659 3.063034 2.169337 3.058475 4.309120 17 O 4.323505 2.946667 2.485377 3.702364 4.865982 18 S 3.876434 2.693533 3.014893 4.320085 5.138337 19 O 3.893085 3.044815 3.361710 4.379551 5.007519 6 7 8 9 10 6 C 0.000000 7 H 2.152841 0.000000 8 H 3.405952 4.974536 0.000000 9 H 2.162262 4.304573 2.478035 0.000000 10 H 1.087277 2.477442 4.301778 2.488301 0.000000 11 C 3.791358 2.729743 4.661902 5.378866 4.665313 12 H 4.394193 3.364606 5.017724 5.888131 5.264876 13 H 4.027031 2.402860 5.541736 5.890409 4.711602 14 C 4.305546 4.702576 2.695548 4.655909 5.392758 15 H 4.818025 5.528310 2.438641 4.724438 5.882842 16 H 4.818490 5.154125 3.166095 5.134844 5.884042 17 O 5.114981 4.990971 4.004768 5.808747 6.176442 18 S 4.956744 4.227676 4.933783 6.171344 5.900465 19 O 4.800671 4.221340 4.997786 5.955408 5.643403 11 12 13 14 15 11 C 0.000000 12 H 1.103751 0.000000 13 H 1.105342 1.770508 0.000000 14 C 2.928379 3.075774 4.011126 0.000000 15 H 3.938762 4.174772 4.985472 1.112518 0.000000 16 H 3.302404 3.062364 4.402011 1.113574 1.813459 17 O 2.647351 2.847657 3.633390 1.431380 2.008187 18 S 1.833584 2.427504 2.435549 2.737784 3.440514 19 O 2.657709 3.580352 2.947305 3.421853 3.837559 16 17 18 19 16 H 0.000000 17 O 2.024234 0.000000 18 S 3.382557 1.672848 0.000000 19 O 4.339937 2.615239 1.461707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9662949 0.7902401 0.6600500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5207350569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000179 -0.000125 -0.000480 Rot= 1.000000 0.000226 -0.000040 0.000064 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) = -0.771146025449E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284864 -0.000594736 0.000744182 2 6 0.000148107 -0.000445520 0.000066413 3 6 0.000422787 0.000572158 -0.000174866 4 6 -0.000653790 -0.000018091 0.000146870 5 6 -0.000351357 0.000488423 0.000080005 6 6 0.000039723 0.001175840 -0.000016357 7 1 0.000414524 0.000416632 -0.000250485 8 1 0.000073775 -0.000116472 -0.000070578 9 1 0.000432657 -0.000312170 0.000032206 10 1 -0.000570078 -0.000733421 -0.000128285 11 6 -0.001017793 -0.001045062 -0.000818825 12 1 0.000284952 0.000406756 0.000657514 13 1 0.000045519 0.000382973 0.000325765 14 6 -0.001485581 0.001819362 -0.000935649 15 1 -0.000165380 -0.000062755 0.000663731 16 1 0.000080687 -0.001451541 -0.001066598 17 8 0.001034585 -0.001097111 0.001178390 18 16 0.001180729 -0.000973873 -0.002670880 19 8 0.000370797 0.001588609 0.002237449 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670880 RMS 0.000839836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 49 Step number 1 out of a maximum of 20 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23533 NET REACTION COORDINATE UP TO THIS POINT = 12.62995 # 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 -1.584660 -1.393034 0.629504 2 6 0 -0.536464 -0.458705 0.622350 3 6 0 -0.731163 0.802836 0.028197 4 6 0 -1.973672 1.112417 -0.547601 5 6 0 -3.014557 0.183611 -0.526194 6 6 0 -2.817360 -1.071001 0.061403 7 1 0 -1.432878 -2.373254 1.076234 8 1 0 -2.124287 2.082540 -1.021411 9 1 0 -3.977793 0.432369 -0.968920 10 1 0 -3.628240 -1.798041 0.074495 11 6 0 0.787737 -0.804546 1.199662 12 1 0 0.958545 -0.284375 2.160251 13 1 0 0.888448 -1.883518 1.409856 14 6 0 0.354265 1.838920 -0.001738 15 1 0 0.281477 2.490429 -0.898611 16 1 0 0.332548 2.460819 0.912128 17 8 0 1.700886 1.336325 -0.049322 18 16 0 2.087148 -0.288201 0.008360 19 8 0 1.814625 -0.989177 -1.239824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404186 0.000000 3 C 2.431434 1.407981 0.000000 4 C 2.795387 2.429563 1.403999 0.000000 5 C 2.421994 2.805828 2.429954 1.395199 0.000000 6 C 1.394989 2.427356 2.804387 2.418679 1.399360 7 H 1.087859 2.162190 3.417358 3.883194 3.406911 8 H 3.885400 3.417757 2.163357 1.090101 2.154936 9 H 3.407953 3.894727 3.416445 2.157887 1.088904 10 H 2.155988 3.413656 3.893554 3.405197 2.159717 11 C 2.509914 1.485397 2.502612 3.788543 4.290976 12 H 3.168628 2.151878 2.929641 4.228639 4.818873 13 H 2.639277 2.163477 3.427626 4.582466 4.822318 14 C 3.821443 2.542040 1.500840 2.499013 3.789995 15 H 4.571530 3.417564 2.175404 2.666050 4.040290 16 H 4.313669 3.059864 2.159102 3.044281 4.296225 17 O 4.324929 2.946016 2.491080 3.714942 4.877659 18 S 3.884411 2.699888 3.022190 4.331407 5.151286 19 O 3.900337 3.045770 3.361581 4.387148 5.020528 6 7 8 9 10 6 C 0.000000 7 H 2.154655 0.000000 8 H 3.405533 4.973154 0.000000 9 H 2.160623 4.304738 2.482197 0.000000 10 H 1.089167 2.480719 4.303695 2.487093 0.000000 11 C 3.789903 2.721619 4.663509 5.379869 4.664106 12 H 4.391060 3.355207 5.022859 5.888367 5.261194 13 H 4.026354 2.395766 5.542314 5.890858 4.710728 14 C 4.304746 4.700885 2.691154 4.656238 5.393853 15 H 4.817489 5.522177 2.443185 4.730954 5.884199 16 H 4.808264 5.148972 3.149239 5.121717 5.875998 17 O 5.120745 4.984809 4.016683 5.823246 6.183782 18 S 4.966870 4.228284 4.941359 6.185290 5.911823 19 O 4.811983 4.222093 4.999818 5.970451 5.657427 11 12 13 14 15 11 C 0.000000 12 H 1.105660 0.000000 13 H 1.103859 1.767842 0.000000 14 C 2.935843 3.089940 4.016777 0.000000 15 H 3.939024 4.185044 4.982856 1.110920 0.000000 16 H 3.309453 3.079898 4.407950 1.105613 1.811701 17 O 2.641425 2.839004 3.627209 1.438142 2.016922 18 S 1.836922 2.429895 2.438465 2.743652 3.435670 19 O 2.653240 3.576329 2.945922 3.415208 3.817673 16 17 18 19 16 H 0.000000 17 O 2.015247 0.000000 18 S 3.384158 1.670811 0.000000 19 O 4.327808 2.614994 1.457258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722785 0.7876080 0.6578692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4443516599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000249 -0.000255 -0.000455 Rot= 1.000000 0.000200 -0.000056 0.000009 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) = -0.771664256911E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000461593 0.000107206 0.000134308 2 6 0.000537561 0.000545831 -0.000402244 3 6 -0.000225430 -0.000300040 -0.000571131 4 6 0.000608728 0.000200747 -0.000159073 5 6 -0.000197294 0.000452887 0.000126188 6 6 -0.000443356 -0.000301706 0.000592791 7 1 -0.000039543 -0.000337641 0.000055676 8 1 -0.000204122 -0.000240303 0.000221478 9 1 0.000358841 -0.000047786 -0.000088393 10 1 0.000068143 -0.000113872 -0.000158920 11 6 0.000023936 0.000080540 0.000000418 12 1 0.000104641 0.000225844 -0.000196648 13 1 0.000047118 -0.000218778 0.000108845 14 6 0.001845581 -0.002318456 -0.001974038 15 1 0.000204927 -0.000118422 0.000375652 16 1 -0.000130763 0.001546744 0.001731693 17 8 -0.002029509 0.000557073 0.000174608 18 16 -0.000075381 0.000497806 0.001493114 19 8 0.000007516 -0.000217674 -0.001464326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002318456 RMS 0.000735442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 50 Step number 1 out of a maximum of 20 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23291 NET REACTION COORDINATE UP TO THIS POINT = 12.86286 # 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 -1.587179 -1.393711 0.629523 2 6 0 -0.535075 -0.461786 0.616127 3 6 0 -0.729262 0.798928 0.021785 4 6 0 -1.972896 1.112014 -0.548359 5 6 0 -3.017376 0.186695 -0.519787 6 6 0 -2.823859 -1.068483 0.069792 7 1 0 -1.431872 -2.375651 1.071038 8 1 0 -2.128542 2.080983 -1.020588 9 1 0 -3.979929 0.436775 -0.959479 10 1 0 -3.639256 -1.792274 0.090943 11 6 0 0.786857 -0.810067 1.195995 12 1 0 0.954111 -0.293742 2.158426 13 1 0 0.885932 -1.890418 1.402005 14 6 0 0.357080 1.833900 -0.015822 15 1 0 0.292476 2.463682 -0.931945 16 1 0 0.315971 2.494036 0.887045 17 8 0 1.698147 1.336782 -0.039104 18 16 0 2.088896 -0.288341 0.013277 19 8 0 1.820072 -0.979367 -1.244685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405555 0.000000 3 C 2.431672 1.407249 0.000000 4 C 2.795504 2.429034 1.403465 0.000000 5 C 2.421582 2.805823 2.429732 1.395697 0.000000 6 C 1.395868 2.430040 2.806575 2.420912 1.400187 7 H 1.087779 2.161959 3.416511 3.883164 3.407369 8 H 3.884512 3.418135 2.165224 1.089094 2.151547 9 H 3.406004 3.893195 3.414802 2.157116 1.087372 10 H 2.158690 3.417888 3.897073 3.408864 2.162416 11 C 2.509497 1.484941 2.503247 3.788588 4.290644 12 H 3.163168 2.150488 2.931366 4.227317 4.814182 13 H 2.638129 2.162835 3.427308 4.581639 4.821151 14 C 3.822837 2.542730 1.500907 2.496699 3.788696 15 H 4.566264 3.411705 2.173696 2.665719 4.038523 16 H 4.336227 3.087808 2.171308 3.034680 4.291177 17 O 4.323889 2.941336 2.487028 3.713007 4.877491 18 S 3.887817 2.697913 3.020635 4.332964 5.155951 19 O 3.910716 3.045855 3.356394 4.386952 5.028527 6 7 8 9 10 6 C 0.000000 7 H 2.156110 0.000000 8 H 3.404633 4.972106 0.000000 9 H 2.159097 4.304107 2.476850 0.000000 10 H 1.090502 2.484645 4.303473 2.487590 0.000000 11 C 3.791092 2.718350 4.665936 5.378004 4.666514 12 H 4.385849 3.348085 5.024758 5.882154 5.255389 13 H 4.026527 2.391068 5.543288 5.888042 4.712308 14 C 4.306916 4.701270 2.692383 4.653181 5.397337 15 H 4.815725 5.514024 2.452682 4.728906 5.883705 16 H 4.818503 5.177128 3.128150 5.108495 5.886429 17 O 5.123055 4.981124 4.020037 5.822169 6.188358 18 S 4.974632 4.227473 4.946651 6.188916 5.922801 19 O 4.827202 4.229341 5.000752 5.977191 5.678819 11 12 13 14 15 11 C 0.000000 12 H 1.104916 0.000000 13 H 1.104271 1.768105 0.000000 14 C 2.940029 3.100106 4.020007 0.000000 15 H 3.935730 4.194227 4.975711 1.113589 0.000000 16 H 3.351757 3.129750 4.451233 1.119213 1.819395 17 O 2.639106 2.835725 3.626473 1.430430 2.010716 18 S 1.834755 2.426815 2.437691 2.739332 3.419678 19 O 2.655771 3.577868 2.950864 3.400723 3.779674 16 17 18 19 16 H 0.000000 17 O 2.026672 0.000000 18 S 3.412969 1.672260 0.000000 19 O 4.344090 2.613969 1.460223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9765849 0.7866197 0.6570370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4163578498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000312 -0.000058 -0.000499 Rot= 1.000000 0.000263 -0.000057 0.000030 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) = -0.771551738368E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000430013 0.000721123 -0.000513903 2 6 -0.001251042 -0.000338904 -0.000062258 3 6 0.000158580 0.000513150 0.000103186 4 6 -0.000721506 -0.000683547 0.000071383 5 6 0.000465747 -0.000535016 0.000649783 6 6 0.000517315 -0.000036691 0.000652817 7 1 -0.000306305 -0.000251927 0.000269042 8 1 0.000260921 0.000261912 -0.000029817 9 1 -0.000352519 0.000251229 -0.000303464 10 1 0.000760909 0.000441543 -0.000246293 11 6 0.000228512 -0.000484722 -0.000414878 12 1 0.000120654 0.000372651 0.000300183 13 1 0.000086770 -0.000119163 0.000142918 14 6 -0.001746914 0.003039598 0.000210355 15 1 -0.000153169 -0.000232974 0.001173409 16 1 0.000637537 -0.003057183 -0.003123559 17 8 0.001480503 -0.000273689 0.001303183 18 16 -0.000204040 -0.000444651 -0.001015350 19 8 0.000448059 0.000857261 0.000833263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003123559 RMS 0.000917244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 51 Step number 1 out of a maximum of 20 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24443 NET REACTION COORDINATE UP TO THIS POINT = 13.10730 # 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 -1.593111 -1.392334 0.634853 2 6 0 -0.538164 -0.463512 0.614994 3 6 0 -0.729534 0.796800 0.017443 4 6 0 -1.975550 1.110421 -0.547467 5 6 0 -3.020376 0.187546 -0.515336 6 6 0 -2.825862 -1.067072 0.073383 7 1 0 -1.448494 -2.373359 1.087176 8 1 0 -2.130155 2.080547 -1.018048 9 1 0 -3.987955 0.443977 -0.947787 10 1 0 -3.638114 -1.789474 0.091909 11 6 0 0.785317 -0.817617 1.190489 12 1 0 0.951957 -0.307466 2.157678 13 1 0 0.883616 -1.901751 1.386582 14 6 0 0.355831 1.832874 -0.032393 15 1 0 0.297719 2.446684 -0.954809 16 1 0 0.314896 2.493333 0.852507 17 8 0 1.703602 1.337044 -0.026097 18 16 0 2.090274 -0.287574 0.014306 19 8 0 1.828274 -0.971426 -1.247118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405709 0.000000 3 C 2.432955 1.407862 0.000000 4 C 2.794267 2.427892 1.403580 0.000000 5 C 2.419926 2.804086 2.429609 1.394415 0.000000 6 C 1.393097 2.427178 2.805662 2.418669 1.399461 7 H 1.089917 2.167758 3.422154 3.884143 3.405450 8 H 3.883478 3.416650 2.163789 1.089262 2.151434 9 H 3.407649 3.894468 3.416644 2.157354 1.090404 10 H 2.152799 3.411962 3.892839 3.403279 2.158461 11 C 2.509174 1.485997 2.505425 3.789487 4.289929 12 H 3.158054 2.150508 2.937247 4.230664 4.813467 13 H 2.637950 2.164564 3.429136 4.581327 4.819088 14 C 3.826951 2.547886 1.501316 2.494509 3.786702 15 H 4.565121 3.410604 2.173164 2.668198 4.038143 16 H 4.334314 3.086593 2.160183 3.019689 4.279216 17 O 4.330667 2.945931 2.492772 3.722814 4.886376 18 S 3.895240 2.701937 3.021125 4.336001 5.159942 19 O 3.927449 3.053762 3.356802 4.392343 5.038663 6 7 8 9 10 6 C 0.000000 7 H 2.152046 0.000000 8 H 3.403342 4.973319 0.000000 9 H 2.162526 4.304337 2.476836 0.000000 10 H 1.087180 2.475058 4.299187 2.488305 0.000000 11 C 3.788241 2.724137 4.666580 5.380332 4.660271 12 H 4.381005 3.343061 5.028643 5.883138 5.247142 13 H 4.022612 2.398082 5.542901 5.889306 4.704766 14 C 4.306279 4.711838 2.685699 4.651393 5.393371 15 H 4.812527 5.518313 2.456141 4.730527 5.876345 16 H 4.811225 5.181632 3.106065 5.094649 5.877689 17 O 5.128910 4.994214 4.029200 5.834458 6.190555 18 S 4.977901 4.245519 4.948309 6.197230 5.922512 19 O 4.838786 4.260464 5.003615 5.993453 5.687142 11 12 13 14 15 11 C 0.000000 12 H 1.106109 0.000000 13 H 1.106102 1.772288 0.000000 14 C 2.950423 3.119748 4.029822 0.000000 15 H 3.936460 4.207249 4.973356 1.109501 0.000000 16 H 3.361238 3.154963 4.463793 1.104957 1.808000 17 O 2.639298 2.835182 3.627373 1.436097 2.017502 18 S 1.835011 2.426975 2.438182 2.739849 3.410074 19 O 2.655813 3.577906 2.948603 3.392306 3.756530 16 17 18 19 16 H 0.000000 17 O 2.009342 0.000000 18 S 3.404114 1.670488 0.000000 19 O 4.324731 2.614473 1.458591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9803695 0.7848658 0.6556057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3608371330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000275 -0.000352 -0.000456 Rot= 1.000000 0.000178 -0.000063 0.000073 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) = -0.772127077894E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001409932 -0.000395220 0.000780868 2 6 0.000306581 -0.000096733 -0.000018975 3 6 0.000387312 -0.000885065 -0.000058369 4 6 -0.000242397 0.000355667 -0.000186212 5 6 -0.001393633 0.000690028 -0.000129777 6 6 -0.001034707 0.000573783 -0.000028390 7 1 0.000432511 0.000720753 -0.000297643 8 1 0.000078929 0.000231045 -0.000120381 9 1 0.000974412 -0.000453683 0.000050013 10 1 -0.000844005 -0.000714996 -0.000089470 11 6 -0.000454376 -0.000477408 -0.000214937 12 1 0.000136755 -0.000069212 -0.000197327 13 1 -0.000020747 0.000880347 0.000064503 14 6 0.001377709 -0.002521270 -0.001492685 15 1 0.000041777 0.000251215 -0.000454943 16 1 -0.000369780 0.001788091 0.002208799 17 8 -0.001336537 0.000158702 0.000156867 18 16 0.000579868 -0.000262672 0.000570659 19 8 -0.000029604 0.000226628 -0.000542600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521270 RMS 0.000775871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 52 Step number 1 out of a maximum of 20 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23342 NET REACTION COORDINATE UP TO THIS POINT = 13.34071 # 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 -1.593644 -1.391689 0.634070 2 6 0 -0.538386 -0.466093 0.611283 3 6 0 -0.730068 0.792464 0.013535 4 6 0 -1.977930 1.110440 -0.547631 5 6 0 -3.025574 0.190602 -0.510295 6 6 0 -2.832203 -1.063820 0.080956 7 1 0 -1.446233 -2.370171 1.086704 8 1 0 -2.127006 2.080605 -1.021976 9 1 0 -3.986258 0.444040 -0.947563 10 1 0 -3.648762 -1.785479 0.105855 11 6 0 0.784856 -0.822157 1.185626 12 1 0 0.950841 -0.316976 2.154911 13 1 0 0.883053 -1.904066 1.380086 14 6 0 0.356395 1.827634 -0.046959 15 1 0 0.305433 2.418398 -0.992510 16 1 0 0.299923 2.519583 0.825119 17 8 0 1.703067 1.337170 -0.013120 18 16 0 2.094318 -0.288250 0.017283 19 8 0 1.832842 -0.962492 -1.250438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403858 0.000000 3 C 2.429270 1.406417 0.000000 4 C 2.793697 2.429161 1.404698 0.000000 5 C 2.421495 2.806294 2.430223 1.394652 0.000000 6 C 1.395515 2.429016 2.805229 2.419155 1.400194 7 H 1.088133 2.162343 3.415676 3.881804 3.406212 8 H 3.883786 3.417150 2.164030 1.090159 2.154381 9 H 3.405299 3.891807 3.412900 2.153466 1.085517 10 H 2.158145 3.416237 3.895265 3.406621 2.161689 11 C 2.507158 1.485806 2.505153 3.791055 4.291993 12 H 3.153152 2.150074 2.939694 4.233078 4.813817 13 H 2.636873 2.163172 3.426499 4.581328 4.820637 14 C 3.824983 2.548548 1.501878 2.492813 3.785798 15 H 4.557304 3.406533 2.174408 2.668786 4.036238 16 H 4.349730 3.108497 2.168522 3.009775 4.273923 17 O 4.328260 2.943765 2.493504 3.726506 4.890997 18 S 3.898599 2.704736 3.024089 4.342657 5.169229 19 O 3.934004 3.055346 3.353507 4.394652 5.047934 6 7 8 9 10 6 C 0.000000 7 H 2.153832 0.000000 8 H 3.406049 4.971860 0.000000 9 H 2.159476 4.302296 2.478044 0.000000 10 H 1.090037 2.480940 4.305154 2.488844 0.000000 11 C 3.789698 2.717332 4.666741 5.377479 4.663782 12 H 4.378411 3.332062 5.031316 5.880428 5.245139 13 H 4.024535 2.393513 5.541476 5.885723 4.709042 14 C 4.306278 4.707040 2.679913 4.645864 5.396223 15 H 4.808631 5.506529 2.455958 4.724269 5.874916 16 H 4.817133 5.198768 3.081306 5.081499 5.885832 17 O 5.132473 4.987192 4.029881 5.834320 6.197352 18 S 4.987602 4.244239 4.950870 6.200047 5.935698 19 O 4.852373 4.265692 4.999303 5.994330 5.706560 11 12 13 14 15 11 C 0.000000 12 H 1.105564 0.000000 13 H 1.103623 1.767428 0.000000 14 C 2.953682 3.130646 4.029815 0.000000 15 H 3.933868 4.219606 4.964529 1.116094 0.000000 16 H 3.395932 3.199704 4.496298 1.114675 1.820451 17 O 2.634919 2.828852 3.622024 1.433606 2.020307 18 S 1.834332 2.424421 2.436238 2.738881 3.397902 19 O 2.655631 3.576453 2.950986 3.378322 3.718860 16 17 18 19 16 H 0.000000 17 O 2.017314 0.000000 18 S 3.428758 1.672122 0.000000 19 O 4.333892 2.614621 1.459482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9854850 0.7831235 0.6544008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3095241899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000133 -0.000093 -0.000683 Rot= 1.000000 0.000347 -0.000024 0.000023 Ang= 0.04 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) = -0.772455583573E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002028423 -0.000410682 0.000453437 2 6 0.001015677 0.000289549 -0.000132089 3 6 0.000111436 0.001393610 -0.000616744 4 6 0.000847168 0.000057693 0.000034034 5 6 0.000959468 -0.000674500 0.000510879 6 6 0.000159927 -0.000051479 0.000278870 7 1 0.000094372 -0.000306494 -0.000097369 8 1 -0.000171542 -0.000291746 0.000186851 9 1 -0.001381748 0.000267234 -0.000452061 10 1 0.000524568 0.000310251 -0.000090644 11 6 0.000072183 0.000061058 -0.000199515 12 1 0.000043403 0.000326806 0.000182014 13 1 0.000005363 -0.000455971 0.000108385 14 6 -0.000007339 0.001383163 -0.001383812 15 1 0.000196022 -0.001054912 0.002279497 16 1 0.000272366 -0.001483201 -0.001560543 17 8 -0.000687556 0.000193874 0.000644344 18 16 -0.000301584 -0.000089331 -0.000138310 19 8 0.000276237 0.000535077 -0.000007226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002279497 RMS 0.000724860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 53 Step number 1 out of a maximum of 20 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23899 NET REACTION COORDINATE UP TO THIS POINT = 13.57971 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599656 -1.392343 0.637399 2 6 0 -0.536600 -0.468732 0.603993 3 6 0 -0.726587 0.789948 0.002919 4 6 0 -1.976772 1.108334 -0.552553 5 6 0 -3.031427 0.192725 -0.502030 6 6 0 -2.839411 -1.061205 0.089900 7 1 0 -1.447489 -2.371808 1.085058 8 1 0 -2.128357 2.076723 -1.028466 9 1 0 -4.003591 0.451266 -0.924924 10 1 0 -3.658338 -1.778724 0.120651 11 6 0 0.783943 -0.828253 1.180896 12 1 0 0.947436 -0.326332 2.153546 13 1 0 0.880369 -1.912697 1.369106 14 6 0 0.358565 1.823583 -0.057470 15 1 0 0.318518 2.403424 -0.997296 16 1 0 0.293318 2.519430 0.803386 17 8 0 1.702795 1.336893 -0.003691 18 16 0 2.094755 -0.287154 0.020887 19 8 0 1.842624 -0.952857 -1.253313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408639 0.000000 3 C 2.434587 1.407715 0.000000 4 C 2.794922 2.428751 1.404593 0.000000 5 C 2.420889 2.808019 2.433914 1.397566 0.000000 6 C 1.395134 2.432747 2.810403 2.421527 1.399854 7 H 1.087614 2.163987 3.418688 3.882434 3.406543 8 H 3.884463 3.417302 2.164372 1.089610 2.154558 9 H 3.408614 3.899232 3.422624 2.162959 1.091231 10 H 2.157426 3.419787 3.899628 3.408221 2.160407 11 C 2.509010 1.485229 2.507569 3.791670 4.293213 12 H 3.150041 2.150292 2.945103 4.234646 4.811741 13 H 2.637554 2.162923 3.428275 4.580683 4.820384 14 C 3.828793 2.548247 1.499867 2.492085 3.788057 15 H 4.556256 3.397739 2.167020 2.672715 4.044083 16 H 4.348893 3.107673 2.161495 2.997177 4.262815 17 O 4.331964 2.940145 2.490198 3.727291 4.895949 18 S 3.905151 2.701298 3.020006 4.342067 5.175081 19 O 3.951865 3.056905 3.349079 4.396289 5.062919 6 7 8 9 10 6 C 0.000000 7 H 2.155334 0.000000 8 H 3.406308 4.971920 0.000000 9 H 2.161655 4.306208 2.483814 0.000000 10 H 1.089229 2.483884 4.304159 2.487023 0.000000 11 C 3.791205 2.714965 4.669225 5.384433 4.664908 12 H 4.374801 3.325854 5.035909 5.881692 5.239776 13 H 4.024696 2.389642 5.542226 5.891007 4.709188 14 C 4.309382 4.708344 2.681734 4.654474 5.398504 15 H 4.812293 5.500710 2.468786 4.743077 5.878396 16 H 4.810821 5.199418 3.068580 5.072256 5.878421 17 O 5.137243 4.986394 4.034258 5.847721 6.201957 18 S 4.994989 4.245672 4.952144 6.215275 5.944140 19 O 4.872106 4.278580 4.999760 6.021431 5.729783 11 12 13 14 15 11 C 0.000000 12 H 1.106663 0.000000 13 H 1.104872 1.770988 0.000000 14 C 2.957487 3.139665 4.033261 0.000000 15 H 3.924904 4.216030 4.954234 1.105030 0.000000 16 H 3.404439 3.217012 4.506486 1.108843 1.804591 17 O 2.633513 2.826758 3.622264 1.430634 2.010214 18 S 1.832112 2.422006 2.436148 2.734173 3.380964 19 O 2.657387 3.577791 2.953695 3.367653 3.695005 16 17 18 19 16 H 0.000000 17 O 2.009078 0.000000 18 S 3.425550 1.670857 0.000000 19 O 4.322862 2.612290 1.459561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9914198 0.7814048 0.6530729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2873168329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000316 -0.000277 -0.000116 Rot= 1.000000 0.000077 -0.000095 0.000061 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) = -0.772476933246E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001805997 0.002282291 -0.000836572 2 6 -0.003088889 -0.001095218 0.000117224 3 6 -0.001697034 -0.001796990 0.000323106 4 6 -0.002010322 -0.001697136 0.000316874 5 6 0.000885649 0.001632159 -0.000212223 6 6 0.000727330 0.000364489 0.000509684 7 1 -0.000201818 -0.000221493 0.000267768 8 1 -0.000042421 -0.000119290 0.000036256 9 1 0.001677648 -0.000124098 0.000236755 10 1 0.000212439 -0.000001478 0.000018299 11 6 -0.000237044 -0.000263303 -0.000111677 12 1 -0.000107464 -0.000067050 -0.000129445 13 1 0.000039357 0.000163407 0.000163122 14 6 -0.000304570 -0.000617594 0.000341439 15 1 -0.000451425 0.001781929 -0.002680082 16 1 -0.000096687 0.000603464 0.001217400 17 8 0.001554035 -0.000562806 0.000842468 18 16 0.001296716 -0.000692954 -0.000529945 19 8 0.000038505 0.000431670 0.000109549 ------------------------------------------------------------------- Cartesian Forces: Max 0.003088889 RMS 0.001026007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 54 Step number 1 out of a maximum of 20 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23975 NET REACTION COORDINATE UP TO THIS POINT = 13.81945 # 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 -1.598239 -1.389718 0.637230 2 6 0 -0.542206 -0.468950 0.606152 3 6 0 -0.731982 0.788519 0.004599 4 6 0 -1.981562 1.107646 -0.548041 5 6 0 -3.029927 0.193667 -0.501246 6 6 0 -2.837321 -1.059223 0.091392 7 1 0 -1.451991 -2.370437 1.088538 8 1 0 -2.135817 2.075186 -1.024009 9 1 0 -4.001687 0.455969 -0.917991 10 1 0 -3.657746 -1.775599 0.128860 11 6 0 0.781374 -0.832227 1.176989 12 1 0 0.944406 -0.337869 2.152502 13 1 0 0.876230 -1.919546 1.356552 14 6 0 0.356811 1.822000 -0.074768 15 1 0 0.325433 2.375509 -1.046716 16 1 0 0.280348 2.543540 0.769080 17 8 0 1.705836 1.336553 0.010713 18 16 0 2.099056 -0.288645 0.021123 19 8 0 1.843749 -0.946864 -1.255450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401423 0.000000 3 C 2.428033 1.406808 0.000000 4 C 2.790812 2.426842 1.403105 0.000000 5 C 2.419290 2.802525 2.426990 1.391624 0.000000 6 C 1.393733 2.425068 2.802524 2.415889 1.399303 7 H 1.089438 2.162420 3.416481 3.880193 3.404691 8 H 3.879983 3.416087 2.164324 1.089254 2.147750 9 H 3.406146 3.891849 3.413609 2.154634 1.089401 10 H 2.156134 3.411998 3.892331 3.403071 2.160833 11 C 2.502937 1.486502 2.508299 3.791128 4.288933 12 H 3.141255 2.149045 2.948307 4.236005 4.808350 13 H 2.630806 2.163167 3.427498 4.578028 4.814057 14 C 3.826787 2.553494 1.503280 2.490437 3.781977 15 H 4.551167 3.402310 2.177596 2.679250 4.039358 16 H 4.360848 3.127017 2.165489 2.985438 4.253652 17 O 4.329202 2.944160 2.498667 3.736511 4.898545 18 S 3.906654 2.711279 3.029081 4.350290 5.178027 19 O 3.952928 3.063779 3.351667 4.399369 5.061853 6 7 8 9 10 6 C 0.000000 7 H 2.152376 0.000000 8 H 3.400110 4.969310 0.000000 9 H 2.161112 4.302984 2.472767 0.000000 10 H 1.089814 2.477936 4.298130 2.488792 0.000000 11 C 3.784839 2.713270 4.669844 5.378295 4.657715 12 H 4.366920 3.317540 5.039924 5.875537 5.228957 13 H 4.016373 2.386577 5.540522 5.883085 4.699456 14 C 4.304827 4.711855 2.679245 4.644735 5.394520 15 H 4.805797 5.499322 2.479609 4.735522 5.871915 16 H 4.812383 5.220174 3.045058 5.053710 5.879917 17 O 5.136782 4.987519 4.046546 5.849251 6.202214 18 S 4.996654 4.252431 4.961265 6.217350 5.946715 19 O 4.872271 4.287510 5.002329 6.020875 5.733199 11 12 13 14 15 11 C 0.000000 12 H 1.105709 0.000000 13 H 1.106121 1.771972 0.000000 14 C 2.965143 3.157695 4.039510 0.000000 15 H 3.929671 4.240347 4.952431 1.118946 0.000000 16 H 3.437036 3.264559 4.540852 1.112899 1.824111 17 O 2.630292 2.823246 3.619628 1.436258 2.025611 18 S 1.835155 2.424544 2.436906 2.738510 3.373979 19 O 2.656792 3.576846 2.950383 3.357321 3.658827 16 17 18 19 16 H 0.000000 17 O 2.015925 0.000000 18 S 3.447957 1.672123 0.000000 19 O 4.327339 2.614609 1.458792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9941283 0.7806254 0.6525265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2615525027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000244 -0.000178 -0.000792 Rot= 1.000000 0.000338 -0.000052 0.000024 Ang= 0.04 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) = -0.772282855066E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002143151 -0.002844192 0.001000748 2 6 0.003850009 0.001689176 -0.000301127 3 6 0.002479461 0.001240962 -0.000429423 4 6 0.001262698 0.002168691 -0.000907678 5 6 -0.003571662 -0.001259990 0.000827398 6 6 -0.001866478 -0.000517642 0.000233310 7 1 0.000111978 0.000225133 -0.000089223 8 1 0.000275280 0.000508448 -0.000023054 9 1 0.000448337 -0.000417778 -0.000433994 10 1 0.000367411 0.000089437 -0.000358391 11 6 0.000266655 -0.000799214 -0.000511363 12 1 0.000149263 0.000119697 0.000089934 13 1 0.000025874 0.000767587 0.000142354 14 6 0.001085255 0.000211230 -0.002562819 15 1 -0.000008369 -0.001741860 0.003644992 16 1 0.000615511 -0.000830728 -0.001144316 17 8 -0.002581668 0.000978149 0.000395815 18 16 -0.000888683 0.000204252 0.001162055 19 8 0.000122278 0.000208643 -0.000735217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003850009 RMS 0.001358502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 55 Step number 1 out of a maximum of 20 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24219 NET REACTION COORDINATE UP TO THIS POINT = 14.06164 # 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 -1.605593 -1.391343 0.641449 2 6 0 -0.538220 -0.472937 0.599937 3 6 0 -0.726729 0.784444 -0.001461 4 6 0 -1.980121 1.107839 -0.550051 5 6 0 -3.035788 0.196680 -0.495280 6 6 0 -2.845904 -1.056880 0.099013 7 1 0 -1.460534 -2.368854 1.097545 8 1 0 -2.129831 2.076999 -1.025172 9 1 0 -3.997036 0.456227 -0.924744 10 1 0 -3.665229 -1.771166 0.135503 11 6 0 0.782634 -0.841190 1.172021 12 1 0 0.943725 -0.353659 2.153315 13 1 0 0.877176 -1.927704 1.346625 14 6 0 0.359543 1.818193 -0.085027 15 1 0 0.327029 2.358141 -1.055958 16 1 0 0.281452 2.553363 0.743643 17 8 0 1.702930 1.337574 0.015159 18 16 0 2.099242 -0.286882 0.025725 19 8 0 1.851782 -0.937246 -1.258040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408715 0.000000 3 C 2.433061 1.406493 0.000000 4 C 2.793896 2.429075 1.405890 0.000000 5 C 2.420626 2.808156 2.433326 1.395580 0.000000 6 C 1.394444 2.432555 2.809176 2.420098 1.400233 7 H 1.088390 2.166282 3.419001 3.882259 3.405948 8 H 3.883536 3.417072 2.165035 1.089690 2.153403 9 H 3.403745 3.892482 3.413955 2.152426 1.084344 10 H 2.154611 3.417497 3.896752 3.405619 2.160208 11 C 2.507549 1.485781 2.509566 3.794346 4.293881 12 H 3.140310 2.150202 2.954447 4.241821 4.811908 13 H 2.636114 2.162692 3.427185 4.579962 4.818393 14 C 3.832839 2.554297 1.501869 2.488952 3.784956 15 H 4.546961 3.391998 2.167694 2.672479 4.036684 16 H 4.374024 3.138630 2.168106 2.979580 4.253583 17 O 4.334230 2.939841 2.491881 3.733243 4.900779 18 S 3.914684 2.705649 3.022349 4.349479 5.183996 19 O 3.970857 3.062641 3.345434 4.400807 5.075031 6 7 8 9 10 6 C 0.000000 7 H 2.153507 0.000000 8 H 3.405547 4.971870 0.000000 9 H 2.159324 4.301695 2.474559 0.000000 10 H 1.087579 2.478595 4.302672 2.489076 0.000000 11 C 3.790007 2.714978 4.671824 5.378193 4.660762 12 H 4.367604 3.310004 5.045555 5.877201 5.227174 13 H 4.021964 2.391975 5.541224 5.882193 4.703697 14 C 4.309851 4.716198 2.673544 4.641106 5.397307 15 H 4.802482 5.493400 2.473086 4.725679 5.865908 16 H 4.819726 5.233352 3.028187 5.048461 5.886227 17 O 5.141238 4.991660 4.039690 5.843783 6.204504 18 S 5.005271 4.260916 4.957558 6.214516 5.953509 19 O 4.891233 4.309260 4.999315 6.021755 5.751069 11 12 13 14 15 11 C 0.000000 12 H 1.107509 0.000000 13 H 1.104508 1.769971 0.000000 14 C 2.971783 3.173072 4.043429 0.000000 15 H 3.925199 4.246600 4.944041 1.111445 0.000000 16 H 3.457988 3.297962 4.560530 1.110525 1.810733 17 O 2.632924 2.829907 3.621701 1.430286 2.020384 18 S 1.831586 2.422048 2.435265 2.733160 3.362577 19 O 2.656595 3.578056 2.952142 3.345921 3.636659 16 17 18 19 16 H 0.000000 17 O 2.007344 0.000000 18 S 3.447718 1.672135 0.000000 19 O 4.319378 2.611130 1.460227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9972378 0.7792846 0.6512219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2105901826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000027 -0.000267 -0.000380 Rot= 1.000000 0.000147 -0.000003 0.000061 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) = -0.773248009358E-01 A.U. after 16 cycles NFock= 15 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001342633 0.001847672 -0.000041459 2 6 -0.002240707 -0.001103984 0.000274259 3 6 -0.001162072 -0.000072227 -0.000064445 4 6 -0.000043463 -0.001039274 0.000646000 5 6 0.002728289 0.000341329 0.000069239 6 6 0.001013147 0.000504524 0.000520028 7 1 0.000165453 0.000055778 -0.000105175 8 1 -0.000032725 -0.000122630 0.000026207 9 1 -0.001960725 0.000366974 -0.000522134 10 1 -0.000563293 -0.000437478 -0.000063536 11 6 -0.000223239 0.000237553 0.000187360 12 1 -0.000135404 -0.000075345 -0.000454260 13 1 0.000035193 -0.000085060 0.000085373 14 6 -0.000839855 -0.000092669 -0.001334097 15 1 0.000168269 0.000178330 -0.000053331 16 1 -0.000159549 -0.000231620 0.000430464 17 8 0.001045074 -0.000236514 0.000861950 18 16 0.000629120 -0.000584483 -0.000775242 19 8 0.000233854 0.000549125 0.000312798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728289 RMS 0.000786101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 56 Step number 1 out of a maximum of 20 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22359 NET REACTION COORDINATE UP TO THIS POINT = 14.28523 # 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 -1.606976 -1.388497 0.644489 2 6 0 -0.542253 -0.474053 0.600510 3 6 0 -0.729581 0.781976 -0.004362 4 6 0 -1.981568 1.105683 -0.551113 5 6 0 -3.036425 0.197240 -0.494163 6 6 0 -2.848138 -1.054260 0.105244 7 1 0 -1.464239 -2.365377 1.103962 8 1 0 -2.128177 2.074229 -1.029315 9 1 0 -4.008394 0.460581 -0.914811 10 1 0 -3.673704 -1.765446 0.150614 11 6 0 0.780876 -0.846139 1.166926 12 1 0 0.942627 -0.367320 2.149990 13 1 0 0.875612 -1.935536 1.330752 14 6 0 0.358757 1.813324 -0.100841 15 1 0 0.338938 2.331835 -1.083291 16 1 0 0.269058 2.567073 0.712733 17 8 0 1.706200 1.338267 0.032002 18 16 0 2.102178 -0.287292 0.025906 19 8 0 1.855570 -0.928500 -1.261652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404200 0.000000 3 C 2.429359 1.406616 0.000000 4 C 2.791185 2.427638 1.403993 0.000000 5 C 2.419590 2.805323 2.429681 1.393281 0.000000 6 C 1.393910 2.428793 2.805720 2.418078 1.400355 7 H 1.088937 2.163476 3.416714 3.880098 3.404817 8 H 3.881204 3.415439 2.162526 1.090070 2.152762 9 H 3.408419 3.896649 3.418015 2.157882 1.091337 10 H 2.158094 3.417029 3.896311 3.405749 2.161944 11 C 2.503783 1.486588 2.510807 3.793727 4.291811 12 H 3.132062 2.148755 2.959458 4.244598 4.810730 13 H 2.633144 2.163221 3.426958 4.577544 4.814881 14 C 3.830311 2.556523 1.502487 2.486087 3.780700 15 H 4.540119 3.388907 2.169766 2.677949 4.036909 16 H 4.378436 3.149487 2.167505 2.966191 4.242514 17 O 4.334457 2.943339 2.498762 3.740823 4.906249 18 S 3.918306 2.712575 3.027063 4.353196 5.187532 19 O 3.979220 3.069808 3.345072 4.400727 5.078183 6 7 8 9 10 6 C 0.000000 7 H 2.152125 0.000000 8 H 3.404851 4.970089 0.000000 9 H 2.163666 4.305138 2.480360 0.000000 10 H 1.090598 2.480026 4.303951 2.490451 0.000000 11 C 3.786849 2.711565 4.670611 5.383145 4.660611 12 H 4.361510 3.298395 5.049651 5.881414 5.221376 13 H 4.018063 2.389790 5.538129 5.885358 4.702970 14 C 4.306935 4.715550 2.667392 4.643756 5.397367 15 H 4.799553 5.486285 2.481114 4.735955 5.866134 16 H 4.816639 5.242752 3.004058 5.038135 5.884903 17 O 5.145051 4.991769 4.046045 5.858615 6.212123 18 S 5.010007 4.266142 4.958445 6.227629 5.963331 19 O 4.899908 4.322254 4.994057 6.036217 5.767829 11 12 13 14 15 11 C 0.000000 12 H 1.105371 0.000000 13 H 1.105713 1.770578 0.000000 14 C 2.976267 3.187844 4.046054 0.000000 15 H 3.918967 4.254877 4.932148 1.111060 0.000000 16 H 3.481129 3.336174 4.585122 1.112693 1.812711 17 O 2.629811 2.824525 3.618621 1.434897 2.024960 18 S 1.833052 2.421301 2.433885 2.732796 3.346515 19 O 2.657018 3.575988 2.948728 3.332496 3.600246 16 17 18 19 16 H 0.000000 17 O 2.009660 0.000000 18 S 3.461136 1.673105 0.000000 19 O 4.316740 2.614208 1.459373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0017242 0.7778333 0.6504541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1718556611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000270 -0.000272 -0.000541 Rot= 1.000000 0.000263 -0.000073 0.000054 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) = -0.773578785375E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001174490 -0.001154728 0.000913735 2 6 0.001733375 0.000711635 -0.000283339 3 6 0.001438192 0.000179609 -0.000102254 4 6 0.000085131 0.000918520 -0.000614989 5 6 -0.002411243 -0.000441424 0.000223461 6 6 -0.001373616 0.000335774 -0.000108472 7 1 0.000193072 0.000021648 -0.000162338 8 1 -0.000259659 -0.000127239 0.000047740 9 1 0.001385095 -0.000503977 0.000311296 10 1 0.000812872 0.000373710 -0.000273012 11 6 -0.000061983 -0.000611277 -0.000745450 12 1 0.000055458 0.000307267 0.000392349 13 1 -0.000111339 0.000422544 0.000160860 14 6 0.001351165 -0.000158660 0.000238580 15 1 0.000122837 -0.000092848 0.000028178 16 1 0.000222991 -0.000834714 -0.000406990 17 8 -0.002119062 0.000251234 0.000281441 18 16 0.000029087 0.000038433 0.000618204 19 8 0.000082117 0.000364493 -0.000519002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411243 RMS 0.000743579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 57 Step number 1 out of a maximum of 20 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24006 NET REACTION COORDINATE UP TO THIS POINT = 14.52529 # 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 -1.610221 -1.388276 0.645719 2 6 0 -0.540966 -0.475252 0.593488 3 6 0 -0.727997 0.780296 -0.011678 4 6 0 -1.985244 1.106207 -0.550858 5 6 0 -3.044488 0.199788 -0.485338 6 6 0 -2.854105 -1.051389 0.111767 7 1 0 -1.462723 -2.365337 1.100936 8 1 0 -2.138837 2.073519 -1.027115 9 1 0 -4.012884 0.460246 -0.905585 10 1 0 -3.675639 -1.762337 0.156651 11 6 0 0.780081 -0.851263 1.160895 12 1 0 0.938451 -0.377444 2.148779 13 1 0 0.870539 -1.939795 1.323426 14 6 0 0.361926 1.809421 -0.113530 15 1 0 0.353303 2.306213 -1.112827 16 1 0 0.262320 2.572905 0.684162 17 8 0 1.702898 1.337055 0.040264 18 16 0 2.105368 -0.288229 0.030859 19 8 0 1.865362 -0.919087 -1.264352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406999 0.000000 3 C 2.431706 1.406275 0.000000 4 C 2.791932 2.428266 1.406272 0.000000 5 C 2.420405 2.808410 2.434640 1.395667 0.000000 6 C 1.394936 2.431995 2.809029 2.418514 1.399366 7 H 1.087946 2.163229 3.416540 3.879828 3.405601 8 H 3.880958 3.416985 2.166566 1.089085 2.150486 9 H 3.405344 3.895715 3.419355 2.157411 1.087307 10 H 2.155240 3.416663 3.896397 3.403902 2.158805 11 C 2.503464 1.486102 2.512212 3.795893 4.294428 12 H 3.126771 2.148760 2.963948 4.247028 4.809945 13 H 2.630139 2.161028 3.425889 4.576741 4.814237 14 C 3.832896 2.556329 1.502466 2.488970 3.785871 15 H 4.538410 3.383456 2.170291 2.687866 4.046696 16 H 4.381649 3.153531 2.162954 2.954322 4.234902 17 O 4.332524 2.936910 2.494380 3.742340 4.909919 18 S 3.923488 2.711939 3.028451 4.360728 5.198619 19 O 3.993518 3.072291 3.344040 4.408861 5.095623 6 7 8 9 10 6 C 0.000000 7 H 2.154265 0.000000 8 H 3.402016 4.968821 0.000000 9 H 2.159355 4.302717 2.475777 0.000000 10 H 1.087373 2.480379 4.298471 2.486354 0.000000 11 C 3.787879 2.706693 4.675663 5.381720 4.657467 12 H 4.357419 3.288667 5.056009 5.877634 5.213092 13 H 4.016261 2.382163 5.539683 5.880179 4.696870 14 C 4.310203 4.715175 2.675482 4.646137 5.397442 15 H 4.802144 5.479241 2.504448 4.744906 5.864900 16 H 4.814068 5.247449 2.990554 5.026728 5.880486 17 O 5.145489 4.985368 4.054702 5.859488 6.208739 18 S 5.018499 4.265058 4.970960 6.234593 5.967316 19 O 4.917782 4.331556 5.004557 6.048558 5.782129 11 12 13 14 15 11 C 0.000000 12 H 1.107023 0.000000 13 H 1.104310 1.768265 0.000000 14 C 2.979639 3.198875 4.047240 0.000000 15 H 3.914282 4.264093 4.922545 1.116007 0.000000 16 H 3.495752 3.362561 4.598158 1.108666 1.818948 17 O 2.626051 2.823069 3.616224 1.430031 2.022447 18 S 1.830403 2.419760 2.433763 2.731405 3.332998 19 O 2.657867 3.577988 2.954338 3.321064 3.565367 16 17 18 19 16 H 0.000000 17 O 2.004294 0.000000 18 S 3.465504 1.674401 0.000000 19 O 4.308185 2.611243 1.460532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0074669 0.7758065 0.6488564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1338007441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000184 -0.000357 -0.000558 Rot= 1.000000 0.000214 -0.000042 0.000022 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) = -0.773908176457E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112628 0.001078616 -0.000339572 2 6 -0.000948724 -0.000435195 0.000030348 3 6 -0.001422558 0.000132286 -0.000593071 4 6 -0.000039816 -0.000942066 0.000640457 5 6 0.001551901 0.000675852 -0.000093337 6 6 0.001123290 -0.000129745 0.000713860 7 1 -0.000134074 -0.000231635 0.000125482 8 1 0.000338819 0.000247824 -0.000093926 9 1 -0.000394400 0.000320649 -0.000133669 10 1 -0.000571975 -0.000610908 0.000026743 11 6 -0.000077771 -0.000099933 0.000137961 12 1 -0.000060995 0.000206570 -0.000130354 13 1 0.000131635 -0.000368406 0.000087235 14 6 -0.000721860 -0.000384457 -0.003642296 15 1 -0.000316764 -0.000418668 0.002024357 16 1 0.000137340 0.000834916 0.000601479 17 8 0.001029225 -0.000477469 0.000974818 18 16 -0.000007615 0.000023003 -0.000706921 19 8 0.000271713 0.000578767 0.000370405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003642296 RMS 0.000782656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 58 Step number 1 out of a maximum of 20 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23997 NET REACTION COORDINATE UP TO THIS POINT = 14.76525 # 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 -1.613390 -1.386950 0.649143 2 6 0 -0.543216 -0.477540 0.593164 3 6 0 -0.729508 0.777156 -0.014394 4 6 0 -1.986317 1.105756 -0.548596 5 6 0 -3.044027 0.201851 -0.482599 6 6 0 -2.855360 -1.049790 0.115860 7 1 0 -1.469395 -2.364157 1.107382 8 1 0 -2.135746 2.074251 -1.026245 9 1 0 -4.016247 0.466679 -0.897601 10 1 0 -3.680153 -1.760073 0.164855 11 6 0 0.778201 -0.858884 1.156814 12 1 0 0.934321 -0.392543 2.148482 13 1 0 0.868834 -1.951203 1.307252 14 6 0 0.362205 1.804040 -0.134128 15 1 0 0.356837 2.281832 -1.131823 16 1 0 0.256428 2.596394 0.646090 17 8 0 1.705095 1.337162 0.054258 18 16 0 2.107057 -0.287428 0.032268 19 8 0 1.868830 -0.909314 -1.266604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405501 0.000000 3 C 2.429996 1.406447 0.000000 4 C 2.790562 2.427547 1.404606 0.000000 5 C 2.419060 2.805867 2.430471 1.392893 0.000000 6 C 1.393039 2.429259 2.806054 2.417254 1.400126 7 H 1.088876 2.163689 3.416674 3.879403 3.404688 8 H 3.880683 3.416179 2.164210 1.090165 2.150909 9 H 3.406182 3.895622 3.417470 2.156580 1.089758 10 H 2.155288 3.415950 3.895634 3.404566 2.161712 11 C 2.501258 1.486360 2.514267 3.796155 4.292115 12 H 3.118925 2.146941 2.968932 4.248442 4.806573 13 H 2.629244 2.162288 3.427155 4.576141 4.811412 14 C 3.833915 2.560146 1.503551 2.484943 3.780325 15 H 4.529194 3.376361 2.166297 2.685829 4.039021 16 H 4.400371 3.176681 2.172082 2.946046 4.230932 17 O 4.334399 2.939127 2.499122 3.747467 4.912362 18 S 3.928258 2.715639 3.030119 4.362806 5.199822 19 O 4.003009 3.076221 3.341193 4.408878 5.097599 6 7 8 9 10 6 C 0.000000 7 H 2.152109 0.000000 8 H 3.403217 4.969493 0.000000 9 H 2.162045 4.303492 2.477322 0.000000 10 H 1.089581 2.478048 4.301855 2.490019 0.000000 11 C 3.784547 2.705546 4.675480 5.381864 4.655431 12 H 4.350311 3.278567 5.058585 5.875798 5.205601 13 H 4.012677 2.382812 5.538682 5.879757 4.694133 14 C 4.308081 4.719107 2.666204 4.641364 5.397494 15 H 4.793186 5.471232 2.503439 4.740623 5.857957 16 H 4.822762 5.272412 2.965103 5.017412 5.891270 17 O 5.147726 4.988609 4.057443 5.864941 6.213372 18 S 5.021331 4.273135 4.969845 6.239245 5.973112 19 O 4.924319 4.346968 4.999606 6.055051 5.793451 11 12 13 14 15 11 C 0.000000 12 H 1.106911 0.000000 13 H 1.106349 1.772393 0.000000 14 C 2.988435 3.219099 4.054146 0.000000 15 H 3.908900 4.271553 4.912211 1.106214 0.000000 16 H 3.531576 3.413278 4.636035 1.117030 1.808315 17 O 2.626286 2.823428 3.616998 1.434161 2.029037 18 S 1.832219 2.421719 2.434529 2.728816 3.319560 19 O 2.658002 3.578152 2.951316 3.303742 3.533794 16 17 18 19 16 H 0.000000 17 O 2.008623 0.000000 18 S 3.481097 1.673724 0.000000 19 O 4.306765 2.611157 1.459645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0110137 0.7751180 0.6482377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1120125022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000212 -0.000199 -0.000538 Rot= 1.000000 0.000208 -0.000053 0.000056 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) = -0.774044292192E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098957 -0.000787073 0.000436315 2 6 0.000828891 0.000578433 -0.000295506 3 6 0.001568054 0.000300020 0.000125197 4 6 0.000277416 0.001010397 -0.000714429 5 6 -0.001838575 -0.000498779 0.000206429 6 6 -0.001405799 0.000061714 0.000132871 7 1 0.000046629 0.000071523 0.000016351 8 1 0.000019847 -0.000093982 0.000104210 9 1 0.000626945 -0.000229240 0.000096933 10 1 0.000198592 0.000173256 -0.000218226 11 6 0.000194582 -0.000483316 -0.000301939 12 1 0.000159145 0.000012725 -0.000153039 13 1 0.000020905 0.000714240 0.000119932 14 6 0.000626510 0.000230867 0.003655119 15 1 0.000460709 0.000450529 -0.002112114 16 1 0.000393102 -0.002360403 -0.001369356 17 8 -0.002286300 0.000773610 0.000052693 18 16 -0.000107080 -0.000153811 0.000780680 19 8 0.000117471 0.000229290 -0.000562122 ------------------------------------------------------------------- Cartesian Forces: Max 0.003655119 RMS 0.000902682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 59 Step number 1 out of a maximum of 20 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24392 NET REACTION COORDINATE UP TO THIS POINT = 15.00917 # 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 -1.615751 -1.387279 0.651103 2 6 0 -0.541289 -0.480125 0.589211 3 6 0 -0.726652 0.775071 -0.016992 4 6 0 -1.982780 1.105017 -0.551705 5 6 0 -3.045976 0.204176 -0.478448 6 6 0 -2.861413 -1.047130 0.123629 7 1 0 -1.475831 -2.362198 1.115980 8 1 0 -2.126617 2.072744 -1.032026 9 1 0 -4.015501 0.471928 -0.892838 10 1 0 -3.690825 -1.752672 0.179745 11 6 0 0.778972 -0.865837 1.152058 12 1 0 0.934208 -0.408881 2.146789 13 1 0 0.870064 -1.958012 1.292799 14 6 0 0.363525 1.800742 -0.142992 15 1 0 0.373269 2.241315 -1.178794 16 1 0 0.253811 2.603920 0.605742 17 8 0 1.698498 1.337659 0.064442 18 16 0 2.107224 -0.287136 0.034732 19 8 0 1.874572 -0.899429 -1.269559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407561 0.000000 3 C 2.431585 1.406185 0.000000 4 C 2.791594 2.427398 1.404508 0.000000 5 C 2.419537 2.807422 2.432720 1.395445 0.000000 6 C 1.394849 2.433359 2.810230 2.420704 1.400830 7 H 1.089108 2.166345 3.418677 3.880690 3.404972 8 H 3.881451 3.414500 2.161979 1.089905 2.154813 9 H 3.405760 3.895256 3.416948 2.156183 1.087836 10 H 2.159079 3.421493 3.900578 3.408640 2.162938 11 C 2.501511 1.486156 2.515186 3.796624 4.293449 12 H 3.113941 2.146676 2.973574 4.252361 4.807241 13 H 2.629979 2.161274 3.425609 4.574174 4.811211 14 C 3.835570 2.560696 1.502119 2.481174 3.779716 15 H 4.524535 3.371720 2.170134 2.689867 4.041245 16 H 4.407606 3.184932 2.166517 2.930654 4.221710 17 O 4.330555 2.931957 2.490882 3.739729 4.908111 18 S 3.930747 2.712805 3.026848 4.360061 5.201943 19 O 4.013639 3.076886 3.337550 4.405938 5.104468 6 7 8 9 10 6 C 0.000000 7 H 2.152673 0.000000 8 H 3.407209 4.970529 0.000000 9 H 2.161634 4.303201 2.479893 0.000000 10 H 1.090350 2.480777 4.306849 2.490922 0.000000 11 C 3.787207 2.706388 4.674177 5.381281 4.659502 12 H 4.348249 3.268990 5.062803 5.874927 5.202496 13 H 4.015045 2.387018 5.534610 5.877956 4.699230 14 C 4.310648 4.722109 2.658039 4.637228 5.400802 15 H 4.793051 5.466031 2.509858 4.740655 5.857851 16 H 4.823611 5.283402 2.937834 5.001816 5.892497 17 O 5.146213 4.987087 4.046492 5.857957 6.213554 18 S 5.027210 4.279400 4.963105 6.238936 5.982156 19 O 4.938860 4.365282 4.989964 6.059331 5.813962 11 12 13 14 15 11 C 0.000000 12 H 1.105620 0.000000 13 H 1.104967 1.770090 0.000000 14 C 2.993392 3.232833 4.055405 0.000000 15 H 3.905363 4.289253 4.897951 1.125648 0.000000 16 H 3.551544 3.451773 4.654357 1.103511 1.824917 17 O 2.623706 2.823245 3.613393 1.428156 2.029399 18 S 1.829635 2.419002 2.430046 2.726042 3.297318 19 O 2.658138 3.577199 2.948782 3.292922 3.482301 16 17 18 19 16 H 0.000000 17 O 1.995882 0.000000 18 S 3.481292 1.675678 0.000000 19 O 4.291512 2.610579 1.459523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0144585 0.7747880 0.6479542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1503901744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000078 -0.000497 -0.000863 Rot= 1.000000 0.000415 -0.000050 0.000100 Ang= 0.05 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) = -0.773258382398E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401650 0.000768162 0.000255347 2 6 -0.001517425 -0.000823049 0.000227949 3 6 -0.000056688 -0.000540060 -0.000053052 4 6 -0.001456224 -0.000741024 0.000027607 5 6 0.000782360 0.000053811 0.000328061 6 6 0.000305062 0.000868328 0.000194314 7 1 0.000266609 0.000255755 -0.000328890 8 1 -0.000455787 -0.000188336 0.000034247 9 1 -0.000190104 -0.000026401 -0.000117977 10 1 0.000798045 0.000439798 -0.000208628 11 6 -0.000043597 -0.000511830 -0.000869856 12 1 0.000143300 0.000375242 0.000503113 13 1 -0.000088862 -0.000150972 0.000339862 14 6 0.000193513 -0.000767121 -0.009095739 15 1 -0.000421573 -0.001438766 0.005872810 16 1 -0.000568313 0.002361113 0.001892129 17 8 0.001973874 -0.000696874 0.001134417 18 16 0.000732638 0.000602367 0.000567776 19 8 0.000004822 0.000159857 -0.000703494 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095739 RMS 0.001613562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 60 Step number 1 out of a maximum of 20 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24131 NET REACTION COORDINATE UP TO THIS POINT = 15.25048 # 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 -1.618288 -1.385675 0.652583 2 6 0 -0.544769 -0.481537 0.588577 3 6 0 -0.728099 0.771689 -0.021852 4 6 0 -1.989627 1.105125 -0.548403 5 6 0 -3.051135 0.205468 -0.473699 6 6 0 -2.862965 -1.044372 0.126061 7 1 0 -1.476174 -2.360998 1.114073 8 1 0 -2.138735 2.072338 -1.026787 9 1 0 -4.022624 0.473625 -0.883948 10 1 0 -3.689223 -1.749656 0.180665 11 6 0 0.777637 -0.871186 1.146556 12 1 0 0.932379 -0.422288 2.147751 13 1 0 0.865943 -1.965278 1.281856 14 6 0 0.366147 1.793300 -0.162356 15 1 0 0.381442 2.224504 -1.180591 16 1 0 0.245344 2.618521 0.580203 17 8 0 1.703791 1.338186 0.073845 18 16 0 2.111124 -0.286690 0.038571 19 8 0 1.877815 -0.890882 -1.271308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404993 0.000000 3 C 2.429304 1.405990 0.000000 4 C 2.790044 2.428545 1.407085 0.000000 5 C 2.419359 2.807539 2.433366 1.393471 0.000000 6 C 1.393892 2.429966 2.806708 2.416186 1.399007 7 H 1.088313 2.162414 3.415212 3.878333 3.404155 8 H 3.879304 3.416490 2.165981 1.089305 2.150252 9 H 3.405695 3.895656 3.418472 2.155101 1.088119 10 H 2.154985 3.414983 3.894413 3.401462 2.158208 11 C 2.499832 1.487254 2.516238 3.799531 4.294636 12 H 3.109589 2.148605 2.981601 4.259150 4.809829 13 H 2.627419 2.161535 3.425144 4.575096 4.810157 14 C 3.835100 2.562919 1.503598 2.484410 3.781000 15 H 4.515843 3.363105 2.164354 2.697154 4.044599 16 H 4.417233 3.199173 2.172752 2.925614 4.219041 17 O 4.334808 2.938088 2.498833 3.752712 4.918554 18 S 3.936152 2.719236 3.030677 4.370109 5.210908 19 O 4.021058 3.081501 3.334076 4.411773 5.112016 6 7 8 9 10 6 C 0.000000 7 H 2.152409 0.000000 8 H 3.401095 4.967569 0.000000 9 H 2.160842 4.302509 2.474939 0.000000 10 H 1.087709 2.478422 4.297626 2.487476 0.000000 11 C 3.784889 2.701899 4.678993 5.382747 4.653761 12 H 4.344980 3.260094 5.072730 5.877577 5.195242 13 H 4.011071 2.381230 5.537171 5.876823 4.691338 14 C 4.308449 4.720341 2.664496 4.639349 5.395946 15 H 4.787386 5.453719 2.529447 4.748618 5.849554 16 H 4.825413 5.295683 2.926528 4.995985 5.892489 17 O 5.151172 4.987807 4.063911 5.869980 6.215367 18 S 5.032227 4.281141 4.976073 6.249159 5.983686 19 O 4.944815 4.370414 4.997312 6.068534 5.817012 11 12 13 14 15 11 C 0.000000 12 H 1.108083 0.000000 13 H 1.105957 1.770595 0.000000 14 C 2.997009 3.250546 4.057395 0.000000 15 H 3.893055 4.287995 4.883918 1.105880 0.000000 16 H 3.575213 3.489376 4.678533 1.116681 1.809465 17 O 2.624842 2.827620 3.615820 1.432554 2.026765 18 S 1.829605 2.420015 2.431849 2.722439 3.283938 19 O 2.656472 3.578183 2.949043 3.274102 3.457309 16 17 18 19 16 H 0.000000 17 O 2.005673 0.000000 18 S 3.494961 1.675525 0.000000 19 O 4.290566 2.609303 1.461254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202245 0.7727845 0.6464976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0829865637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000259 -0.000188 -0.000263 Rot= 1.000000 0.000036 -0.000041 0.000011 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) = -0.774631083506E-01 A.U. after 15 cycles NFock= 14 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000960347 -0.000530633 0.000430239 2 6 0.001665654 0.000750312 -0.000488226 3 6 -0.000698436 0.000864142 -0.000686321 4 6 0.001833702 -0.000030075 0.000192643 5 6 -0.000396773 0.000648966 0.000087663 6 6 -0.000230159 -0.000482414 0.000642803 7 1 -0.000000759 -0.000250279 0.000030477 8 1 0.000134688 0.000212279 -0.000002203 9 1 -0.000173945 -0.000071737 -0.000137946 10 1 -0.000439312 -0.000613601 -0.000044222 11 6 -0.000232901 -0.000220407 0.000473390 12 1 -0.000057504 0.000048337 -0.000587125 13 1 0.000040501 0.000324650 0.000058541 14 6 0.000306309 0.000522408 0.003241670 15 1 -0.000015590 0.000786625 -0.002443345 16 1 0.000403523 -0.002265442 -0.001184046 17 8 -0.001634798 0.000119766 0.000594231 18 16 0.000036593 -0.000454461 -0.000431868 19 8 0.000419556 0.000641562 0.000253647 ------------------------------------------------------------------- Cartesian Forces: Max 0.003241670 RMS 0.000849601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 61 Step number 1 out of a maximum of 20 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22711 NET REACTION COORDINATE UP TO THIS POINT = 15.47759 # 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 -1.621076 -1.385121 0.654853 2 6 0 -0.542797 -0.481488 0.583679 3 6 0 -0.728382 0.771895 -0.026003 4 6 0 -1.988262 1.104780 -0.548823 5 6 0 -3.053609 0.208321 -0.468125 6 6 0 -2.866583 -1.043580 0.131633 7 1 0 -1.476622 -2.360799 1.114413 8 1 0 -2.145686 2.074008 -1.020451 9 1 0 -4.030678 0.479101 -0.867719 10 1 0 -3.693712 -1.748933 0.189798 11 6 0 0.776376 -0.877062 1.142833 12 1 0 0.931257 -0.437515 2.145365 13 1 0 0.862014 -1.973308 1.266172 14 6 0 0.367221 1.790506 -0.176027 15 1 0 0.394663 2.188325 -1.220254 16 1 0 0.240547 2.629348 0.537658 17 8 0 1.698940 1.337009 0.086637 18 16 0 2.112454 -0.287038 0.040310 19 8 0 1.885563 -0.883032 -1.273191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408653 0.000000 3 C 2.431705 1.406103 0.000000 4 C 2.789851 2.426557 1.404084 0.000000 5 C 2.419150 2.808257 2.433058 1.394674 0.000000 6 C 1.393448 2.433162 2.809396 2.418661 1.400694 7 H 1.088122 2.164605 3.416751 3.877934 3.404657 8 H 3.879102 3.416584 2.166374 1.089320 2.147133 9 H 3.405839 3.898026 3.420435 2.159776 1.089799 10 H 2.155099 3.419038 3.897990 3.405554 2.161813 11 C 2.498804 1.486387 2.519828 3.799029 4.294418 12 H 3.103866 2.147936 2.988631 4.261563 4.809012 13 H 2.624006 2.159818 3.425670 4.570876 4.806182 14 C 3.837746 2.562663 1.503470 2.481431 3.780306 15 H 4.510959 3.355728 2.166504 2.702447 4.046813 16 H 4.426662 3.208278 2.169485 2.910728 4.210040 17 O 4.330747 2.929056 2.494781 3.748760 4.916139 18 S 3.939885 2.717244 3.032505 4.370367 5.214604 19 O 4.033109 3.083202 3.335712 4.413913 5.121973 6 7 8 9 10 6 C 0.000000 7 H 2.152421 0.000000 8 H 3.400933 4.967173 0.000000 9 H 2.161569 4.303148 2.473914 0.000000 10 H 1.088598 2.478866 4.298367 2.489181 0.000000 11 C 3.784363 2.697829 4.682633 5.384168 4.652969 12 H 4.341200 3.249579 5.079145 5.877046 5.189835 13 H 4.006745 2.375373 5.536756 5.874201 4.686529 14 C 4.310938 4.722110 2.666107 4.641093 5.399317 15 H 4.786286 5.444897 2.550757 4.757034 5.848508 16 H 4.827993 5.308755 2.903483 4.984176 5.896502 17 O 5.149100 4.981395 4.068164 5.871570 6.214046 18 S 5.037013 4.282014 4.983122 6.256961 5.989243 19 O 4.958044 4.380495 5.005890 6.084548 5.832532 11 12 13 14 15 11 C 0.000000 12 H 1.105559 0.000000 13 H 1.106482 1.770998 0.000000 14 C 3.003783 3.266661 4.060917 0.000000 15 H 3.889278 4.302367 4.870310 1.117776 0.000000 16 H 3.598369 3.530928 4.701212 1.108625 1.818930 17 O 2.620836 2.824293 3.612470 1.431128 2.033185 18 S 1.829969 2.418496 2.431017 2.721916 3.266076 19 O 2.658478 3.577109 2.946985 3.264496 3.414502 16 17 18 19 16 H 0.000000 17 O 2.000117 0.000000 18 S 3.500956 1.676505 0.000000 19 O 4.280428 2.610085 1.460128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0233303 0.7720236 0.6457844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0686764171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000181 -0.000454 -0.000739 Rot= 1.000000 0.000272 -0.000096 0.000051 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) = -0.774822968202E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001352610 0.001120471 -0.000463173 2 6 -0.001836119 -0.000893290 0.000219888 3 6 0.001422894 -0.000610006 0.000047814 4 6 -0.002667789 0.000085530 0.000095955 5 6 -0.000380265 -0.000386986 0.000749683 6 6 -0.000187767 0.000804069 0.000184782 7 1 -0.000039187 -0.000130225 0.000202147 8 1 0.000692735 0.000281560 -0.000352841 9 1 0.000953985 -0.000116341 -0.000139486 10 1 -0.000130773 -0.000057002 -0.000127040 11 6 0.000267017 -0.000997966 -0.001265672 12 1 0.000001676 0.000461333 0.000446789 13 1 0.000057549 0.000460132 0.000314451 14 6 0.000742013 -0.000858378 -0.004029829 15 1 -0.000174717 -0.000502185 0.002678626 16 1 0.000085924 0.000481933 0.000626337 17 8 -0.000570775 0.000292528 0.000588440 18 16 0.000292276 0.000273142 0.000806362 19 8 0.000118711 0.000291682 -0.000583232 ------------------------------------------------------------------- Cartesian Forces: Max 0.004029829 RMS 0.000949275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 62 Step number 1 out of a maximum of 20 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23984 NET REACTION COORDINATE UP TO THIS POINT = 15.71743 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623231 -1.385162 0.653784 2 6 0 -0.546622 -0.485939 0.580585 3 6 0 -0.728115 0.766809 -0.031601 4 6 0 -1.992608 1.105113 -0.548423 5 6 0 -3.059084 0.210838 -0.461300 6 6 0 -2.873738 -1.039453 0.140025 7 1 0 -1.481665 -2.362391 1.113953 8 1 0 -2.134050 2.072227 -1.033145 9 1 0 -4.030626 0.482036 -0.865745 10 1 0 -3.704887 -1.741874 0.203929 11 6 0 0.775223 -0.880819 1.135890 12 1 0 0.924104 -0.438705 2.139358 13 1 0 0.862612 -1.972559 1.264587 14 6 0 0.369581 1.782167 -0.189608 15 1 0 0.402248 2.168040 -1.229552 16 1 0 0.235716 2.631553 0.513799 17 8 0 1.700241 1.337607 0.095769 18 16 0 2.115883 -0.286194 0.043886 19 8 0 1.894048 -0.873541 -1.276084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404653 0.000000 3 C 2.429396 1.406090 0.000000 4 C 2.789841 2.428370 1.407301 0.000000 5 C 2.419153 2.807755 2.434576 1.394522 0.000000 6 C 1.395432 2.432271 2.809935 2.418577 1.399704 7 H 1.089390 2.163298 3.416434 3.879193 3.404581 8 H 3.880749 3.415885 2.164223 1.090996 2.155799 9 H 3.404549 3.894501 3.418110 2.154632 1.086747 10 H 2.159375 3.419632 3.900017 3.406357 2.161637 11 C 2.497874 1.487134 2.517486 3.800227 4.294722 12 H 3.097036 2.143604 2.982643 4.256143 4.801158 13 H 2.626315 2.159592 3.422667 4.572893 4.808909 14 C 3.835959 2.564552 1.503614 2.483362 3.781353 15 H 4.502751 3.349709 2.162465 2.707228 4.049898 16 H 4.428237 3.214851 2.168802 2.902371 4.203140 17 O 4.332473 2.934068 2.497788 3.755817 4.922510 18 S 3.944703 2.723395 3.033618 4.377929 5.223269 19 O 4.044429 3.091008 3.333951 4.421613 5.135491 6 7 8 9 10 6 C 0.000000 7 H 2.153268 0.000000 8 H 3.406762 4.970058 0.000000 9 H 2.159837 4.301996 2.480672 0.000000 10 H 1.090086 2.481108 4.306420 2.489194 0.000000 11 C 3.785740 2.699830 4.678575 5.381460 4.656324 12 H 4.333801 3.246498 5.071673 5.867518 5.183791 13 H 4.011936 2.381237 5.533521 5.874277 4.694705 14 C 4.311533 4.722683 2.657792 4.637815 5.401391 15 H 4.784959 5.437457 2.545695 4.756610 5.849004 16 H 4.825422 5.314984 2.884730 4.972448 5.895017 17 O 5.154964 4.985098 4.063975 5.873614 6.221760 18 S 5.047075 4.289288 4.978361 6.260766 6.002165 19 O 4.976412 4.395952 4.996213 6.091612 5.855981 11 12 13 14 15 11 C 0.000000 12 H 1.106607 0.000000 13 H 1.102768 1.766837 0.000000 14 C 3.002163 3.265555 4.056566 0.000000 15 H 3.876850 4.291505 4.855638 1.109707 0.000000 16 H 3.607606 3.541583 4.706860 1.110926 1.811588 17 O 2.618954 2.816724 3.609011 1.431687 2.032456 18 S 1.828502 2.415492 2.429944 2.717022 3.252915 19 O 2.658842 3.577027 2.954101 3.249187 3.388045 16 17 18 19 16 H 0.000000 17 O 1.998469 0.000000 18 S 3.502727 1.676956 0.000000 19 O 4.270765 2.609352 1.461680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0304398 0.7697070 0.6442701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0296310490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000088 -0.000149 -0.000396 Rot= 1.000000 0.000255 0.000001 0.000059 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) = -0.775520972977E-01 A.U. after 15 cycles NFock= 14 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002585737 -0.000921500 0.000415691 2 6 0.001256362 0.000750526 -0.000887606 3 6 -0.001465704 0.000276392 -0.000509852 4 6 0.001892098 -0.000271646 -0.000129478 5 6 0.000707943 0.000421540 0.000337177 6 6 0.000660860 -0.000238313 0.000542317 7 1 -0.000018405 0.000279412 -0.000140844 8 1 -0.000447168 -0.000670073 0.000505907 9 1 -0.000789462 0.000208148 -0.000266040 10 1 0.000700967 0.000312247 -0.000088728 11 6 -0.000279367 0.000685043 -0.000102992 12 1 0.000217978 0.000383419 0.000483903 13 1 0.000163658 -0.001275069 0.000114335 14 6 0.000453229 -0.000617644 0.000179067 15 1 0.000143120 0.000401872 -0.000858813 16 1 0.000094883 -0.000012016 0.000297655 17 8 -0.001322322 0.000082012 0.000246445 18 16 0.000265000 -0.000572693 -0.000604343 19 8 0.000352066 0.000778343 0.000466200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585737 RMS 0.000707421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 63 Step number 1 out of a maximum of 20 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23088 NET REACTION COORDINATE UP TO THIS POINT = 15.94831 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630993 -1.384544 0.660762 2 6 0 -0.545455 -0.488564 0.576896 3 6 0 -0.729215 0.764148 -0.033463 4 6 0 -1.989735 1.103968 -0.548385 5 6 0 -3.059216 0.214140 -0.458214 6 6 0 -2.875850 -1.035833 0.144079 7 1 0 -1.492017 -2.359454 1.123821 8 1 0 -2.136005 2.069777 -1.029785 9 1 0 -4.034891 0.490526 -0.857428 10 1 0 -3.706311 -1.735641 0.208836 11 6 0 0.775318 -0.888375 1.131085 12 1 0 0.921882 -0.456738 2.142008 13 1 0 0.861585 -1.987594 1.244508 14 6 0 0.370882 1.775895 -0.203722 15 1 0 0.415008 2.132591 -1.259153 16 1 0 0.228403 2.648210 0.474520 17 8 0 1.693513 1.337685 0.106213 18 16 0 2.118787 -0.285412 0.045420 19 8 0 1.900221 -0.863332 -1.278083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410038 0.000000 3 C 2.431467 1.405558 0.000000 4 C 2.789880 2.426595 1.403401 0.000000 5 C 2.418206 2.807888 2.431424 1.394171 0.000000 6 C 1.392203 2.432606 2.807043 2.417324 1.399576 7 H 1.088204 2.166872 3.417318 3.878053 3.403283 8 H 3.878830 3.414145 2.162495 1.089003 2.149977 9 H 3.405806 3.897700 3.417789 2.157425 1.089819 10 H 2.152777 3.417847 3.894965 3.403439 2.159939 11 C 2.501544 1.487083 2.520044 3.799417 4.294771 12 H 3.093879 2.145617 2.991548 4.260462 4.802122 13 H 2.630091 2.161611 3.425776 4.571898 4.808282 14 C 3.839690 2.564530 1.504272 2.478466 3.777488 15 H 4.499159 3.341260 2.164301 2.710358 4.048726 16 H 4.444676 3.232443 2.173653 2.889836 4.195608 17 O 4.332481 2.927406 2.493604 3.748258 4.916234 18 S 3.955704 2.724321 3.036267 4.377550 5.226367 19 O 4.062051 3.092366 3.333422 4.419784 5.140928 6 7 8 9 10 6 C 0.000000 7 H 2.151014 0.000000 8 H 3.401491 4.966974 0.000000 9 H 2.162444 4.302784 2.475785 0.000000 10 H 1.087930 2.475771 4.298983 2.490121 0.000000 11 C 3.785096 2.702764 4.679298 5.384577 4.653322 12 H 4.330109 3.237892 5.078802 5.870565 5.176188 13 H 4.010638 2.385852 5.533554 5.876623 4.690605 14 C 4.309066 4.725874 2.655792 4.635768 5.396721 15 H 4.778882 5.430817 2.562074 4.760185 5.839818 16 H 4.828845 5.334617 2.861458 4.960379 5.896670 17 O 5.149184 4.985174 4.060992 5.870340 6.214013 18 S 5.051660 4.301454 4.980586 6.267773 6.005135 19 O 4.986297 4.417557 4.995589 6.102085 5.865583 11 12 13 14 15 11 C 0.000000 12 H 1.108944 0.000000 13 H 1.108418 1.775574 0.000000 14 C 3.007260 3.284921 4.062267 0.000000 15 H 3.869017 4.304584 4.841867 1.114950 0.000000 16 H 3.638355 3.591954 4.741780 1.114112 1.818325 17 O 2.617019 2.821317 3.611828 1.427389 2.032406 18 S 1.829520 2.420252 2.432241 2.714080 3.232880 19 O 2.658970 3.580431 2.950627 3.233984 3.343915 16 17 18 19 16 H 0.000000 17 O 1.999918 0.000000 18 S 3.516222 1.678987 0.000000 19 O 4.265855 2.608348 1.460624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0344397 0.7690405 0.6437608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0408364729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000171 -0.000415 -0.000643 Rot= 1.000000 0.000243 -0.000054 0.000079 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) = -0.775584066045E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003382508 0.001433259 -0.000199666 2 6 -0.002024458 -0.001498624 0.000718835 3 6 0.002594953 -0.000569661 0.000126205 4 6 -0.002406327 0.000056008 -0.000627651 5 6 -0.000804675 0.000926946 -0.000173777 6 6 -0.001060424 0.000174279 0.000350662 7 1 0.000196774 -0.000006596 0.000160397 8 1 -0.000061857 0.000484330 -0.000129449 9 1 0.000722236 -0.000316216 0.000075768 10 1 -0.000564102 -0.000335243 -0.000072830 11 6 0.000000152 -0.001434028 0.000100569 12 1 0.000131723 -0.000250458 -0.000857545 13 1 -0.000041778 0.001495726 0.000146283 14 6 -0.001019392 0.001244410 -0.001884613 15 1 -0.000283523 -0.000049958 0.001286803 16 1 0.000440522 -0.001475862 -0.000630945 17 8 0.000996335 -0.000289773 0.001060986 18 16 -0.000485692 0.000073302 0.001021759 19 8 0.000287024 0.000338158 -0.000471792 ------------------------------------------------------------------- Cartesian Forces: Max 0.003382508 RMS 0.001004845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 64 Step number 1 out of a maximum of 20 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24742 NET REACTION COORDINATE UP TO THIS POINT = 16.19573 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.627633 -1.383354 0.657417 2 6 0 -0.546836 -0.490655 0.573884 3 6 0 -0.726023 0.760748 -0.042244 4 6 0 -1.995576 1.105076 -0.547012 5 6 0 -3.064924 0.216989 -0.451799 6 6 0 -2.879691 -1.033697 0.151476 7 1 0 -1.488988 -2.358037 1.123020 8 1 0 -2.147684 2.073992 -1.019288 9 1 0 -4.039990 0.491891 -0.848429 10 1 0 -3.713550 -1.731544 0.222393 11 6 0 0.773648 -0.894001 1.127382 12 1 0 0.921315 -0.464897 2.135922 13 1 0 0.860217 -1.989356 1.241104 14 6 0 0.372240 1.771918 -0.220468 15 1 0 0.423644 2.111697 -1.277625 16 1 0 0.227154 2.646421 0.442701 17 8 0 1.695107 1.336725 0.116780 18 16 0 2.118802 -0.285829 0.049881 19 8 0 1.907478 -0.854322 -1.280527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404283 0.000000 3 C 2.428909 1.406318 0.000000 4 C 2.788963 2.429323 1.408942 0.000000 5 C 2.420178 2.809547 2.435953 1.393294 0.000000 6 C 1.394950 2.432188 2.809955 2.417414 1.400881 7 H 1.089044 2.162480 3.415666 3.877988 3.405054 8 H 3.877504 3.417356 2.168028 1.088568 2.147518 9 H 3.406403 3.897498 3.421198 2.155568 1.087952 10 H 2.159058 3.419273 3.899599 3.404384 2.161489 11 C 2.495293 1.487524 2.520959 3.803750 4.296830 12 H 3.086532 2.143851 2.993382 4.262770 4.801185 13 H 2.626277 2.161270 3.424356 4.574760 4.810470 14 C 3.837436 2.568060 1.503466 2.481505 3.779605 15 H 4.490825 3.337986 2.161704 2.720241 4.054875 16 H 4.441331 3.233808 2.167829 2.880244 4.188084 17 O 4.328016 2.928237 2.493774 3.757051 4.922905 18 S 3.950878 2.724364 3.032629 4.383949 5.232162 19 O 4.066019 3.097540 3.328231 4.428444 5.153570 6 7 8 9 10 6 C 0.000000 7 H 2.152169 0.000000 8 H 3.400625 4.966513 0.000000 9 H 2.161833 4.303059 2.472460 0.000000 10 H 1.089652 2.480383 4.298350 2.489355 0.000000 11 C 3.784019 2.694984 4.685228 5.384760 4.653540 12 H 4.325414 3.227926 5.081345 5.868249 5.171843 13 H 4.010922 2.380889 5.537838 5.876629 4.692929 14 C 4.311018 4.725004 2.660711 4.636872 5.400376 15 H 4.779943 5.422156 2.584548 4.767809 5.842682 16 H 4.824994 5.334096 2.846918 4.951518 5.894427 17 O 5.152561 4.980185 4.074465 5.876794 6.219245 18 S 5.055152 4.296721 4.991471 6.272362 6.011337 19 O 4.999980 4.424272 5.008753 6.113213 5.884237 11 12 13 14 15 11 C 0.000000 12 H 1.105934 0.000000 13 H 1.104640 1.768731 0.000000 14 C 3.014126 3.295057 4.064665 0.000000 15 H 3.865331 4.305673 4.832518 1.111609 0.000000 16 H 3.647196 3.609593 4.746436 1.107067 1.812198 17 O 2.616590 2.814521 3.608873 1.432867 2.039992 18 S 1.827654 2.411971 2.430031 2.712543 3.222416 19 O 2.661798 3.577191 2.956972 3.221463 3.316480 16 17 18 19 16 H 0.000000 17 O 1.994095 0.000000 18 S 3.511514 1.678295 0.000000 19 O 4.248318 2.607347 1.462132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0389763 0.7677958 0.6427360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0031551684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000170 -0.000243 -0.000306 Rot= 1.000000 0.000186 -0.000091 0.000032 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) = -0.776001703771E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003316145 -0.001066997 0.000575028 2 6 0.001776425 0.001598179 -0.001237529 3 6 -0.003085300 0.000347330 -0.000566267 4 6 0.002450926 -0.000753017 0.000997270 5 6 0.000074674 -0.001185312 0.000933707 6 6 0.000319489 0.000375618 -0.000089061 7 1 0.000037407 0.000007756 -0.000137026 8 1 0.000511240 0.000459712 -0.000405002 9 1 -0.000184770 0.000024446 -0.000010642 10 1 0.000573916 0.000139530 -0.000032454 11 6 -0.000102334 0.000044823 -0.000906562 12 1 0.000074061 0.000410609 0.000872194 13 1 -0.000010149 -0.000386870 0.000055024 14 6 0.001705321 -0.002433636 -0.000873386 15 1 0.000307466 0.000119906 0.000049455 16 1 -0.000190583 0.001482271 0.001147260 17 8 -0.001929044 0.000656142 -0.000383967 18 16 0.000753563 -0.000598150 -0.000628845 19 8 0.000233837 0.000757660 0.000640804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003316145 RMS 0.001048370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 65 Step number 1 out of a maximum of 20 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23525 NET REACTION COORDINATE UP TO THIS POINT = 16.43098 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634174 -1.384030 0.659861 2 6 0 -0.546725 -0.492001 0.566702 3 6 0 -0.730551 0.759620 -0.043397 4 6 0 -1.993509 1.104132 -0.546543 5 6 0 -3.067295 0.219366 -0.443880 6 6 0 -2.883552 -1.031178 0.155274 7 1 0 -1.490606 -2.358633 1.121330 8 1 0 -2.139053 2.073375 -1.026554 9 1 0 -4.046291 0.498672 -0.831781 10 1 0 -3.717503 -1.726955 0.232184 11 6 0 0.772697 -0.898358 1.119964 12 1 0 0.916530 -0.475898 2.135678 13 1 0 0.856753 -1.994852 1.229648 14 6 0 0.376357 1.762677 -0.233663 15 1 0 0.441730 2.076999 -1.301747 16 1 0 0.221234 2.664593 0.406304 17 8 0 1.690036 1.337411 0.125187 18 16 0 2.122987 -0.285433 0.052498 19 8 0 1.913110 -0.844760 -1.279974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409588 0.000000 3 C 2.430296 1.404482 0.000000 4 C 2.788454 2.424900 1.402465 0.000000 5 C 2.417221 2.807240 2.431591 1.395123 0.000000 6 C 1.392860 2.433258 2.807462 2.417492 1.398787 7 H 1.087850 2.163987 3.414349 3.876268 3.403220 8 H 3.879761 3.413961 2.162505 1.091342 2.153716 9 H 3.404097 3.896685 3.418154 2.159133 1.089455 10 H 2.154244 3.419188 3.896265 3.404941 2.160555 11 C 2.498119 1.487313 2.522312 3.799883 4.294235 12 H 3.083638 2.145474 2.997957 4.261353 4.796704 13 H 2.627257 2.160511 3.424514 4.569743 4.806414 14 C 3.839581 2.564417 1.505845 2.479484 3.779516 15 H 4.487315 3.326846 2.166373 2.728955 4.062019 16 H 4.460737 3.252626 2.176476 2.871941 4.185257 17 O 4.329259 2.923146 2.494294 3.751552 4.919966 18 S 3.961321 2.726617 3.040397 4.385805 5.238344 19 O 4.078847 3.096037 3.330481 4.426938 5.160994 6 7 8 9 10 6 C 0.000000 7 H 2.153068 0.000000 8 H 3.404297 4.967553 0.000000 9 H 2.160250 4.302367 2.480964 0.000000 10 H 1.088805 2.479650 4.303305 2.488683 0.000000 11 C 3.783705 2.693501 4.681562 5.383647 4.651518 12 H 4.320990 3.219922 5.082823 5.863889 5.163593 13 H 4.009094 2.377849 5.533152 5.874266 4.689405 14 C 4.310905 4.723002 2.655654 4.638456 5.399466 15 H 4.779244 5.411105 2.595417 4.780619 5.841424 16 H 4.833367 5.354854 2.823753 4.943263 5.901666 17 O 5.150614 4.976899 4.065719 5.875774 6.216371 18 S 5.062819 4.301002 4.989320 6.281463 6.018438 19 O 5.010255 4.432083 4.999976 6.125370 5.896499 11 12 13 14 15 11 C 0.000000 12 H 1.109430 0.000000 13 H 1.105167 1.769656 0.000000 14 C 3.011727 3.304055 4.060922 0.000000 15 H 3.850581 4.307970 4.812502 1.115292 0.000000 16 H 3.675329 3.651965 4.774119 1.116725 1.819705 17 O 2.613380 2.815755 3.608070 1.426667 2.035043 18 S 1.827141 2.414840 2.431285 2.706910 3.200264 19 O 2.657653 3.577137 2.955809 3.202360 3.271408 16 17 18 19 16 H 0.000000 17 O 1.999454 0.000000 18 S 3.527676 1.681176 0.000000 19 O 4.245179 2.605017 1.460267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0464328 0.7667600 0.6419008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0448481499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000005 -0.000269 -0.000586 Rot= 1.000000 0.000274 -0.000045 0.000075 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) = -0.776075596874E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002826149 0.001324115 -0.000355596 2 6 -0.001900930 -0.002374118 0.001349818 3 6 0.003941197 0.000503570 -0.000551996 4 6 -0.003458977 0.001066151 -0.001002079 5 6 -0.000327200 0.001553844 -0.000597698 6 6 -0.000758528 -0.000457228 0.001134457 7 1 -0.000215668 -0.000262346 0.000213272 8 1 -0.000119571 -0.000685098 0.000272391 9 1 0.000669251 -0.000004023 -0.000062842 10 1 -0.000116395 -0.000109588 -0.000265983 11 6 0.000078595 0.000019327 0.000701773 12 1 -0.000120107 -0.000024649 -0.000683566 13 1 0.000082880 -0.000143634 -0.000110872 14 6 -0.001757800 0.002362603 -0.001314478 15 1 -0.000580722 -0.000240834 0.001456545 16 1 0.000673494 -0.002491143 -0.001214619 17 8 0.000705167 -0.000364952 0.001078533 18 16 0.000007385 0.000273472 0.001125447 19 8 0.000371781 0.000054529 -0.001172506 ------------------------------------------------------------------- Cartesian Forces: Max 0.003941197 RMS 0.001214502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 66 Step number 1 out of a maximum of 20 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24052 NET REACTION COORDINATE UP TO THIS POINT = 16.67150 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633898 -1.382614 0.661242 2 6 0 -0.548839 -0.495655 0.568176 3 6 0 -0.726060 0.755881 -0.050655 4 6 0 -1.997153 1.105574 -0.546340 5 6 0 -3.069496 0.223019 -0.440789 6 6 0 -2.886771 -1.027936 0.163060 7 1 0 -1.497207 -2.357835 1.126618 8 1 0 -2.138412 2.073169 -1.027057 9 1 0 -4.046203 0.504152 -0.827637 10 1 0 -3.721121 -1.721757 0.240493 11 6 0 0.771590 -0.907199 1.117372 12 1 0 0.915557 -0.494566 2.135697 13 1 0 0.856284 -2.010145 1.206693 14 6 0 0.375906 1.759047 -0.248885 15 1 0 0.447767 2.051107 -1.318873 16 1 0 0.220770 2.663242 0.370173 17 8 0 1.687253 1.336589 0.134288 18 16 0 2.123589 -0.284615 0.055907 19 8 0 1.921007 -0.834840 -1.283820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404532 0.000000 3 C 2.429841 1.407373 0.000000 4 C 2.789496 2.429751 1.408427 0.000000 5 C 2.419395 2.808596 2.434715 1.392826 0.000000 6 C 1.394157 2.431742 2.810044 2.417960 1.401039 7 H 1.089181 2.163094 3.416996 3.878651 3.404359 8 H 3.879088 3.416192 2.164104 1.089626 2.152600 9 H 3.405270 3.896083 3.419125 2.153936 1.087494 10 H 2.156049 3.416734 3.897928 3.403670 2.161229 11 C 2.494082 1.488126 2.524496 3.805934 4.296417 12 H 3.076096 2.145130 3.006436 4.270556 4.799360 13 H 2.625322 2.162350 3.425731 4.574159 4.807595 14 C 3.838968 2.570296 1.503319 2.479298 3.777169 15 H 4.477123 3.322676 2.159597 2.732851 4.060059 16 H 4.460209 3.257320 2.170625 2.861033 4.175907 17 O 4.324556 2.923266 2.489078 3.753861 4.919087 18 S 3.961153 2.729254 3.035537 4.390426 5.241425 19 O 4.089091 3.105651 3.325364 4.434079 5.170579 6 7 8 9 10 6 C 0.000000 7 H 2.151270 0.000000 8 H 3.404890 4.968225 0.000000 9 H 2.161726 4.302030 2.478155 0.000000 10 H 1.087898 2.477015 4.302687 2.490231 0.000000 11 C 3.782710 2.692930 4.685006 5.383875 4.649395 12 H 4.316651 3.211144 5.091464 5.864968 5.157187 13 H 4.008038 2.380383 5.534555 5.873208 4.687147 14 C 4.310689 4.727502 2.650664 4.633008 5.398251 15 H 4.774492 5.403899 2.602684 4.778090 5.834874 16 H 4.829545 5.360491 2.804670 4.929855 5.897756 17 O 5.149126 4.977376 4.065339 5.872884 6.214118 18 S 5.066331 4.307531 4.989650 6.282447 6.021634 19 O 5.024487 4.451282 5.000132 6.132584 5.911324 11 12 13 14 15 11 C 0.000000 12 H 1.108142 0.000000 13 H 1.109794 1.778635 0.000000 14 C 3.021935 3.325090 4.068941 0.000000 15 H 3.846002 4.316635 4.799911 1.111458 0.000000 16 H 3.689141 3.683959 4.790010 1.106738 1.810832 17 O 2.615239 2.820334 3.611259 1.430008 2.039250 18 S 1.828174 2.414321 2.430601 2.706261 3.186534 19 O 2.663103 3.580477 2.952563 3.191657 3.240425 16 17 18 19 16 H 0.000000 17 O 1.991538 0.000000 18 S 3.522690 1.680724 0.000000 19 O 4.226473 2.603991 1.462414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0479269 0.7659123 0.6411246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9959403745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000060 -0.000551 -0.000634 Rot= 1.000000 0.000141 -0.000051 0.000074 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) = -0.776549095402E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002364552 -0.001064883 0.000680447 2 6 0.002072290 0.002336025 -0.001315823 3 6 -0.002817592 -0.000987489 0.000399244 4 6 0.003025761 -0.000434999 0.000207158 5 6 -0.000389042 -0.000878754 0.001038084 6 6 0.000334954 0.001166960 -0.000347753 7 1 0.000097367 0.000099677 -0.000071621 8 1 -0.000344754 -0.000030058 0.000053341 9 1 -0.000452479 -0.000061250 -0.000236170 10 1 -0.000270195 -0.000271221 -0.000037266 11 6 0.000290775 -0.001642700 -0.000837169 12 1 -0.000034154 -0.000306375 -0.000284620 13 1 -0.000125538 0.002096661 0.000318679 14 6 0.001191247 -0.002327523 -0.001369611 15 1 0.000034051 0.000340265 -0.000347997 16 1 -0.000304745 0.001504553 0.001333325 17 8 -0.000215260 0.000276523 0.000249616 18 16 -0.000046189 -0.000414693 -0.000024351 19 8 0.000318052 0.000599279 0.000592485 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025761 RMS 0.001057273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 67 Step number 1 out of a maximum of 20 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23258 NET REACTION COORDINATE UP TO THIS POINT = 16.90408 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641980 -1.382428 0.666378 2 6 0 -0.548098 -0.497665 0.561549 3 6 0 -0.729276 0.752392 -0.052376 4 6 0 -1.995739 1.103718 -0.546432 5 6 0 -3.072729 0.224656 -0.436187 6 6 0 -2.891715 -1.024756 0.167021 7 1 0 -1.508295 -2.355145 1.137734 8 1 0 -2.145568 2.071940 -1.022114 9 1 0 -4.050719 0.509123 -0.820901 10 1 0 -3.730688 -1.715795 0.251865 11 6 0 0.772144 -0.911550 1.108713 12 1 0 0.914015 -0.502270 2.127526 13 1 0 0.858094 -2.004362 1.205691 14 6 0 0.379042 1.749514 -0.262041 15 1 0 0.458661 2.019155 -1.340819 16 1 0 0.216183 2.674423 0.338370 17 8 0 1.687480 1.338791 0.146232 18 16 0 2.126309 -0.284043 0.057859 19 8 0 1.927193 -0.825357 -1.285431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410805 0.000000 3 C 2.430450 1.404412 0.000000 4 C 2.788722 2.426461 1.404083 0.000000 5 C 2.417728 2.809090 2.432609 1.394565 0.000000 6 C 1.392524 2.434341 2.807584 2.417062 1.399162 7 H 1.089141 2.168916 3.417604 3.877854 3.402948 8 H 3.877791 3.415080 2.165059 1.089117 2.148348 9 H 3.404701 3.897838 3.417864 2.156807 1.088757 10 H 2.155378 3.421786 3.897817 3.405433 2.161406 11 C 2.499076 1.487861 2.524103 3.802892 4.296595 12 H 3.072905 2.142448 3.004423 4.265667 4.795328 13 H 2.632116 2.159267 3.420843 4.568858 4.807874 14 C 3.841296 2.566653 1.505517 2.477401 3.777597 15 H 4.473510 3.311639 2.162399 2.737363 4.063164 16 H 4.474192 3.270486 2.177333 2.853522 4.173516 17 O 4.331385 2.922820 2.494799 3.755150 4.923424 18 S 3.971995 2.729797 3.039854 4.391165 5.247175 19 O 4.105957 3.105766 3.326641 4.433604 5.179089 6 7 8 9 10 6 C 0.000000 7 H 2.150830 0.000000 8 H 3.400045 4.966905 0.000000 9 H 2.161496 4.301651 2.472344 0.000000 10 H 1.090233 2.476401 4.299135 2.490684 0.000000 11 C 3.784635 2.699113 4.685583 5.385326 4.653653 12 H 4.312789 3.206310 5.089974 5.862143 5.154028 13 H 4.012423 2.393213 5.531848 5.875469 4.695740 14 C 4.310281 4.729656 2.656186 4.633970 5.400217 15 H 4.771163 5.398763 2.624189 4.783829 5.834135 16 H 4.834492 5.376743 2.791374 4.923300 5.904175 17 O 5.153234 4.984097 4.073672 5.877979 6.220788 18 S 5.073573 4.320410 4.996592 6.289436 6.032575 19 O 5.036989 4.473764 5.005102 6.142643 5.930242 11 12 13 14 15 11 C 0.000000 12 H 1.107076 0.000000 13 H 1.100468 1.763289 0.000000 14 C 3.019067 3.326674 4.058980 0.000000 15 H 3.832429 4.312116 4.778383 1.114812 0.000000 16 H 3.709680 3.712064 4.801596 1.114662 1.818748 17 O 2.613092 2.813056 3.603749 1.430871 2.045535 18 S 1.825329 2.408486 2.425981 2.700117 3.168922 19 O 2.659605 3.574800 2.956132 3.173966 3.201703 16 17 18 19 16 H 0.000000 17 O 1.996383 0.000000 18 S 3.532674 1.683440 0.000000 19 O 4.220514 2.605889 1.461881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0550303 0.7640575 0.6400296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9678841784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000277 -0.000133 -0.000312 Rot= 1.000000 0.000330 -0.000065 0.000055 Ang= 0.04 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) = -0.776652203231E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002941492 0.001347717 0.000089371 2 6 -0.002639184 -0.002738279 0.000942054 3 6 0.002684673 0.000549908 -0.000617100 4 6 -0.002669016 -0.000103062 -0.000092043 5 6 0.000000707 0.001095339 -0.000322085 6 6 -0.001363205 -0.000641560 0.001024659 7 1 0.000347762 0.000382937 -0.000234519 8 1 0.000412717 0.000342986 -0.000303017 9 1 0.000220934 -0.000145649 -0.000044755 10 1 0.000466083 0.000299542 -0.000313918 11 6 -0.000633706 0.001811871 -0.000264438 12 1 -0.000047783 0.000524032 0.000784303 13 1 -0.000022231 -0.002558740 -0.000081610 14 6 0.000630553 0.001252809 -0.000513774 15 1 0.000092709 -0.000188665 0.001465554 16 1 0.000350763 -0.001764322 -0.000760331 17 8 -0.002111849 -0.000219452 -0.000527576 18 16 0.000975254 0.000136143 -0.000089651 19 8 0.000363327 0.000616445 -0.000141125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002941492 RMS 0.001127006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 68 Step number 1 out of a maximum of 20 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23871 NET REACTION COORDINATE UP TO THIS POINT = 17.14279 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639691 -1.380921 0.663080 2 6 0 -0.551395 -0.499963 0.560538 3 6 0 -0.727719 0.750651 -0.056154 4 6 0 -1.999414 1.105112 -0.543934 5 6 0 -3.076960 0.228899 -0.430035 6 6 0 -2.895888 -1.021654 0.173408 7 1 0 -1.503978 -2.352976 1.132915 8 1 0 -2.143682 2.074158 -1.021869 9 1 0 -4.056548 0.515083 -0.808632 10 1 0 -3.734175 -1.709539 0.258518 11 6 0 0.769651 -0.919111 1.104198 12 1 0 0.909930 -0.525483 2.133029 13 1 0 0.850911 -2.024451 1.176807 14 6 0 0.382026 1.743959 -0.273884 15 1 0 0.472196 1.990602 -1.355348 16 1 0 0.216262 2.677061 0.303110 17 8 0 1.678990 1.336350 0.146260 18 16 0 2.130101 -0.282802 0.062431 19 8 0 1.936432 -0.816896 -1.283834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403919 0.000000 3 C 2.427466 1.405503 0.000000 4 C 2.786870 2.427526 1.407401 0.000000 5 C 2.419125 2.809084 2.435353 1.393494 0.000000 6 C 1.395308 2.432833 2.809754 2.416893 1.400290 7 H 1.088142 2.160714 3.413058 3.875003 3.403404 8 H 3.876936 3.415478 2.165462 1.090085 2.150873 9 H 3.406166 3.897569 3.420937 2.156385 1.088499 10 H 2.158361 3.418242 3.897477 3.402290 2.159532 11 C 2.492545 1.488762 2.525202 3.805462 4.297466 12 H 3.064815 2.146823 3.017108 4.276593 4.799342 13 H 2.623193 2.161090 3.422493 4.569405 4.804965 14 C 3.837984 2.569577 1.505192 2.480385 3.779468 15 H 4.461086 3.304735 2.159903 2.747971 4.068945 16 H 4.476758 3.278574 2.175138 2.845651 4.168490 17 O 4.320221 2.918611 2.485209 3.749733 4.917075 18 S 3.972150 2.735999 3.041254 4.398509 5.255268 19 O 4.110626 3.113107 3.325974 4.442122 5.191989 6 7 8 9 10 6 C 0.000000 7 H 2.151856 0.000000 8 H 3.402726 4.965060 0.000000 9 H 2.161734 4.302439 2.476941 0.000000 10 H 1.087729 2.480395 4.299467 2.488308 0.000000 11 C 3.783261 2.688156 4.686932 5.385910 4.650204 12 H 4.309356 3.188559 5.102554 5.865326 5.146211 13 H 4.006359 2.378099 5.531759 5.871486 4.686729 14 C 4.312007 4.724508 2.654753 4.636489 5.399371 15 H 4.770196 5.381764 2.638372 4.794327 5.830022 16 H 4.835575 5.380434 2.772796 4.915996 5.903405 17 O 5.146885 4.971509 4.064691 5.872197 6.212278 18 S 5.081219 4.317185 4.999619 6.298412 6.038523 19 O 5.051415 4.476230 5.007409 6.157580 5.944025 11 12 13 14 15 11 C 0.000000 12 H 1.110457 0.000000 13 H 1.110698 1.778974 0.000000 14 C 3.023460 3.349968 4.065129 0.000000 15 H 3.821555 4.323318 4.761920 1.112892 0.000000 16 H 3.725646 3.753141 4.823934 1.109540 1.813067 17 O 2.613742 2.829334 3.611471 1.422949 2.034509 18 S 1.827838 2.415593 2.431358 2.697524 3.150732 19 O 2.659797 3.579606 2.948101 3.161353 3.167199 16 17 18 19 16 H 0.000000 17 O 1.990398 0.000000 18 S 3.532916 1.682908 0.000000 19 O 4.205367 2.597674 1.461230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0613855 0.7632668 0.6390286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0177173943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000011 -0.000578 -0.000635 Rot= 1.000000 0.000037 -0.000057 0.000090 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) = -0.776765446950E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003627260 -0.000963888 0.000675931 2 6 0.002910304 0.001277470 -0.000435581 3 6 -0.001809704 0.000802000 -0.000906694 4 6 0.001598907 0.000288708 0.000153701 5 6 -0.000356227 -0.000484484 0.000848343 6 6 0.001048917 0.000789994 0.000083508 7 1 -0.000021092 -0.000510286 -0.000062650 8 1 0.000091684 -0.000182683 0.000031301 9 1 0.000144769 -0.000088880 -0.000146002 10 1 -0.000091106 -0.000514271 0.000056330 11 6 0.000579555 -0.001938079 0.000422571 12 1 -0.000226978 -0.000478133 -0.001354233 13 1 0.000033494 0.002415055 0.000196469 14 6 -0.002560426 -0.000458867 -0.002723196 15 1 -0.000644107 0.000477320 -0.000160729 16 1 -0.000073261 0.000326062 0.000758148 17 8 0.003425719 -0.000532023 0.002165724 18 16 -0.000993705 -0.000157894 0.001210996 19 8 0.000570516 -0.000067122 -0.000813937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003627260 RMS 0.001211487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 69 Step number 1 out of a maximum of 20 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23532 NET REACTION COORDINATE UP TO THIS POINT = 17.37812 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644852 -1.380722 0.669486 2 6 0 -0.549900 -0.500485 0.557297 3 6 0 -0.729490 0.749661 -0.061897 4 6 0 -1.998127 1.104069 -0.547569 5 6 0 -3.078486 0.229876 -0.424853 6 6 0 -2.897710 -1.019722 0.179570 7 1 0 -1.502811 -2.355398 1.130509 8 1 0 -2.137906 2.070307 -1.033359 9 1 0 -4.056414 0.515811 -0.804271 10 1 0 -3.735702 -1.709094 0.267390 11 6 0 0.769624 -0.923891 1.099570 12 1 0 0.909493 -0.534288 2.126561 13 1 0 0.850847 -2.024949 1.169475 14 6 0 0.380261 1.740336 -0.288541 15 1 0 0.478922 1.969796 -1.372976 16 1 0 0.208709 2.679466 0.276460 17 8 0 1.683166 1.337852 0.163690 18 16 0 2.128598 -0.283408 0.063543 19 8 0 1.941966 -0.809231 -1.289167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409370 0.000000 3 C 2.431325 1.406598 0.000000 4 C 2.789303 2.427485 1.403895 0.000000 5 C 2.418038 2.809233 2.433042 1.395151 0.000000 6 C 1.392836 2.434029 2.808951 2.418361 1.399823 7 H 1.087525 2.162710 3.414857 3.876750 3.403754 8 H 3.879741 3.414809 2.161361 1.090481 2.154567 9 H 3.403591 3.896456 3.416757 2.156035 1.087227 10 H 2.154335 3.419666 3.897591 3.405468 2.161189 11 C 2.494667 1.488111 2.529253 3.806065 4.296858 12 H 3.060098 2.143260 3.020619 4.276616 4.795585 13 H 2.625554 2.158899 3.422310 4.566798 4.802684 14 C 3.841862 2.569420 1.504776 2.475613 3.776638 15 H 4.461843 3.299502 2.160536 2.750737 4.072028 16 H 4.480545 3.281226 2.172291 2.833906 4.159084 17 O 4.326914 2.919074 2.493545 3.756656 4.924157 18 S 3.976203 2.732264 3.041649 4.396408 5.255065 19 O 4.126523 3.116753 3.327614 4.442411 5.199203 6 7 8 9 10 6 C 0.000000 7 H 2.152686 0.000000 8 H 3.405405 4.967146 0.000000 9 H 2.160649 4.302105 2.479841 0.000000 10 H 1.088658 2.479613 4.304507 2.490285 0.000000 11 C 3.782185 2.685914 4.687040 5.384050 4.648336 12 H 4.303628 3.182416 5.104475 5.861120 5.139506 13 H 4.005256 2.377062 5.527771 5.867909 4.685078 14 C 4.310701 4.725960 2.646659 4.631363 5.398961 15 H 4.769619 5.376059 2.640688 4.796538 5.829931 16 H 4.831482 5.385959 2.755595 4.903127 5.900671 17 O 5.151974 4.972453 4.070628 5.878391 6.217617 18 S 5.081278 4.314938 4.994620 6.296525 6.038555 19 O 5.062012 4.484635 5.000254 6.162096 5.955547 11 12 13 14 15 11 C 0.000000 12 H 1.107278 0.000000 13 H 1.106261 1.772434 0.000000 14 C 3.029284 3.359571 4.065050 0.000000 15 H 3.817252 4.324649 4.749776 1.112828 0.000000 16 H 3.738491 3.773882 4.831287 1.109333 1.815842 17 O 2.612645 2.820699 3.607325 1.436686 2.052047 18 S 1.824933 2.409398 2.426664 2.697441 3.140373 19 O 2.663381 3.578937 2.951853 3.152851 3.141737 16 17 18 19 16 H 0.000000 17 O 1.996664 0.000000 18 S 3.536938 1.684318 0.000000 19 O 4.198377 2.605329 1.463265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0611591 0.7622724 0.6384887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9073298329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000044 -0.000360 -0.000625 Rot= 1.000000 0.000224 -0.000018 0.000010 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) = -0.776988192216E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002486272 0.001437531 -0.000687022 2 6 -0.001885782 -0.000416806 0.000060641 3 6 0.002188067 -0.001587766 0.000499836 4 6 -0.002133671 -0.000116520 -0.000514593 5 6 0.000966810 0.000730790 -0.000051133 6 6 -0.000738778 0.000426881 0.000471758 7 1 -0.000349657 -0.000400493 0.000519476 8 1 -0.000469448 -0.000335736 0.000195986 9 1 -0.000467355 0.000114197 -0.000209171 10 1 -0.000188261 -0.000038485 -0.000102877 11 6 -0.000475731 -0.000427743 -0.001107721 12 1 -0.000031292 0.000170376 0.000446506 13 1 0.000051500 0.000126339 0.000245059 14 6 0.003945416 -0.001882548 0.000650169 15 1 0.000375311 0.000052775 0.000793303 16 1 0.000375000 0.000339712 0.000368138 17 8 -0.005084359 0.000863085 -0.002130088 18 16 0.001279076 0.000025682 -0.000269586 19 8 0.000156884 0.000918731 0.000821318 ------------------------------------------------------------------- Cartesian Forces: Max 0.005084359 RMS 0.001225025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 70 Step number 1 out of a maximum of 20 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23175 NET REACTION COORDINATE UP TO THIS POINT = 17.60986 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645874 -1.380272 0.667828 2 6 0 -0.552485 -0.505040 0.554745 3 6 0 -0.726018 0.745463 -0.063342 4 6 0 -2.000848 1.105234 -0.544393 5 6 0 -3.079853 0.233796 -0.421625 6 6 0 -2.901686 -1.015430 0.183859 7 1 0 -1.517845 -2.355481 1.140172 8 1 0 -2.142318 2.068191 -1.033667 9 1 0 -4.064156 0.524637 -0.790928 10 1 0 -3.744633 -1.700760 0.283199 11 6 0 0.768152 -0.931317 1.092502 12 1 0 0.904126 -0.550833 2.123078 13 1 0 0.852974 -2.029282 1.155985 14 6 0 0.386782 1.730873 -0.295770 15 1 0 0.492853 1.932500 -1.389628 16 1 0 0.213427 2.693394 0.239180 17 8 0 1.672877 1.337313 0.162153 18 16 0 2.132634 -0.281166 0.067596 19 8 0 1.947853 -0.799464 -1.286744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405104 0.000000 3 C 2.428888 1.405669 0.000000 4 C 2.788050 2.428753 1.409268 0.000000 5 C 2.418349 2.808338 2.435305 1.392382 0.000000 6 C 1.394416 2.432447 2.809873 2.416418 1.399614 7 H 1.091116 2.167666 3.419253 3.879124 3.403444 8 H 3.877297 3.416451 2.167266 1.089352 2.149086 9 H 3.406571 3.899090 3.423640 2.157571 1.090791 10 H 2.157647 3.419546 3.900787 3.405775 2.163612 11 C 2.491873 1.488279 2.525888 3.807141 4.296185 12 H 3.050938 2.140907 3.019634 4.277480 4.791998 13 H 2.627499 2.158730 3.417482 4.567360 4.803904 14 C 3.839197 2.570002 1.504453 2.480729 3.778179 15 H 4.447666 3.288605 2.157252 2.759952 4.072696 16 H 4.498387 3.303965 2.183692 2.835357 4.163169 17 O 4.319153 2.915584 2.481095 3.748243 4.913959 18 S 3.980632 2.738119 3.040231 4.402534 5.260659 19 O 4.131896 3.119208 3.321611 4.446482 5.205178 6 7 8 9 10 6 C 0.000000 7 H 2.150648 0.000000 8 H 3.401136 4.968341 0.000000 9 H 2.161794 4.302083 2.476882 0.000000 10 H 1.090920 2.474196 4.301923 2.491633 0.000000 11 C 3.781589 2.693752 4.689187 5.386864 4.648897 12 H 4.296583 3.176288 5.109319 5.859342 5.130151 13 H 4.008789 2.393207 5.527714 5.872915 4.691233 14 C 4.311177 4.731578 2.656053 4.637999 5.401843 15 H 4.763302 5.369318 2.662563 4.806958 5.827111 16 H 4.843796 5.412969 2.749646 4.905339 5.914116 17 O 5.144171 4.977345 4.064466 5.872168 6.212404 18 S 5.088913 4.333497 5.000746 6.307661 6.050124 19 O 5.072213 4.508013 5.001698 6.176028 5.973396 11 12 13 14 15 11 C 0.000000 12 H 1.106953 0.000000 13 H 1.103065 1.767398 0.000000 14 C 3.026549 3.365212 4.057548 0.000000 15 H 3.799764 4.321480 4.722875 1.117331 0.000000 16 H 3.764891 3.814596 4.853165 1.114750 1.819355 17 O 2.613572 2.828656 3.604706 1.420783 2.038316 18 S 1.826181 2.409763 2.424465 2.688556 3.116520 19 O 2.658927 3.574643 2.945869 3.133940 3.096972 16 17 18 19 16 H 0.000000 17 O 1.993711 0.000000 18 S 3.544122 1.685168 0.000000 19 O 4.187688 2.596292 1.461853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0700873 0.7617786 0.6378543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0248298219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000224 -0.000341 -0.000356 Rot= 1.000000 0.000269 -0.000084 0.000104 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) = -0.776545644399E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002727472 -0.001696129 0.000916747 2 6 0.001600876 0.000971506 -0.000830673 3 6 -0.003437961 0.000809173 -0.000625347 4 6 0.003356566 -0.000517664 -0.000207868 5 6 -0.002359667 0.000043783 0.000653731 6 6 -0.000322879 -0.000635982 0.001093141 7 1 0.000452224 0.001062154 -0.000622561 8 1 0.000142641 0.000346117 0.000416968 9 1 0.001171016 -0.000366508 -0.000048548 10 1 0.000900440 0.000643132 -0.000519742 11 6 0.000581232 0.000781577 -0.000314351 12 1 0.000071633 0.000397102 0.000764400 13 1 -0.000083938 -0.001453965 0.000064161 14 6 -0.003229665 0.002064063 -0.004553974 15 1 -0.000751616 0.000514383 0.001593266 16 1 0.000260357 -0.002288644 -0.000286883 17 8 0.003977111 -0.000693191 0.002606975 18 16 -0.000302500 -0.000100393 0.000535559 19 8 0.000701604 0.000119485 -0.000635002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004553974 RMS 0.001481061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 71 Step number 1 out of a maximum of 20 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23699 NET REACTION COORDINATE UP TO THIS POINT = 17.84686 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650776 -1.378678 0.672040 2 6 0 -0.552046 -0.504012 0.550724 3 6 0 -0.731837 0.744390 -0.065991 4 6 0 -2.000320 1.103372 -0.546066 5 6 0 -3.084729 0.235376 -0.416782 6 6 0 -2.906219 -1.013468 0.190047 7 1 0 -1.518133 -2.350195 1.143917 8 1 0 -2.146323 2.070202 -1.025674 9 1 0 -4.062070 0.525847 -0.791799 10 1 0 -3.747772 -1.695540 0.285467 11 6 0 0.768517 -0.936932 1.086063 12 1 0 0.904218 -0.573505 2.127867 13 1 0 0.847478 -2.043524 1.129903 14 6 0 0.385760 1.725579 -0.311199 15 1 0 0.498551 1.915388 -1.397845 16 1 0 0.209347 2.681909 0.213758 17 8 0 1.676205 1.338571 0.173047 18 16 0 2.134718 -0.280650 0.069886 19 8 0 1.955805 -0.792728 -1.288352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409597 0.000000 3 C 2.428283 1.403984 0.000000 4 C 2.786850 2.425722 1.402993 0.000000 5 C 2.418041 2.810203 2.432745 1.395017 0.000000 6 C 1.393496 2.435520 2.807767 2.417339 1.399900 7 H 1.088167 2.166470 3.414469 3.875006 3.402232 8 H 3.875896 3.413697 2.163224 1.089083 2.148939 9 H 3.403583 3.896568 3.415407 2.155164 1.086373 10 H 2.155743 3.420930 3.895208 3.402784 2.158985 11 C 2.493899 1.489260 2.530836 3.806986 4.298878 12 H 3.048890 2.147770 3.037521 4.289309 4.800127 13 H 2.625439 2.159679 3.420068 4.563088 4.800820 14 C 3.840657 2.567775 1.507276 2.477030 3.778378 15 H 4.444649 3.279356 2.158455 2.762111 4.077354 16 H 4.489816 3.292925 2.172111 2.819883 4.151390 17 O 4.324494 2.915966 2.491758 3.753569 4.922543 18 S 3.987258 2.738577 3.047344 4.403800 5.267424 19 O 4.146553 3.123279 3.328711 4.449394 5.217625 6 7 8 9 10 6 C 0.000000 7 H 2.150230 0.000000 8 H 3.400653 4.964036 0.000000 9 H 2.160904 4.300027 2.471804 0.000000 10 H 1.087446 2.477256 4.297039 2.488744 0.000000 11 C 3.783171 2.688759 4.690264 5.385225 4.649011 12 H 4.297457 3.161103 5.122480 5.864898 5.127807 13 H 4.004320 2.385447 5.525585 5.865003 4.685134 14 C 4.311699 4.728013 2.653428 4.631794 5.398717 15 H 4.763618 5.359363 2.675413 4.805973 5.822680 16 H 4.833541 5.401060 2.731219 4.889248 5.901355 17 O 5.150824 4.975277 4.072338 5.875308 6.215947 18 S 5.095342 4.333576 5.005403 6.308179 6.054096 19 O 5.086616 4.517729 5.009273 6.180616 5.985212 11 12 13 14 15 11 C 0.000000 12 H 1.111687 0.000000 13 H 1.110272 1.777669 0.000000 14 C 3.031140 3.391700 4.061538 0.000000 15 H 3.791887 4.334720 4.710015 1.108850 0.000000 16 H 3.764252 3.839841 4.855538 1.105110 1.807887 17 O 2.614462 2.841359 3.611223 1.431614 2.046286 18 S 1.824782 2.415612 2.426592 2.688686 3.107066 19 O 2.658627 3.581124 2.939530 3.124378 3.077251 16 17 18 19 16 H 0.000000 17 O 1.989443 0.000000 18 S 3.536171 1.686047 0.000000 19 O 4.168879 2.599289 1.462547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0736602 0.7598039 0.6364740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9263781555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000098 -0.000561 -0.000451 Rot= 1.000000 -0.000018 -0.000034 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) = -0.777200737364E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001117618 0.001215613 0.000142064 2 6 -0.001152541 -0.002702821 0.001443661 3 6 0.003883067 0.000321455 -0.001149109 4 6 -0.003399757 0.000241782 0.000026399 5 6 0.001385804 0.000205467 0.000172168 6 6 0.000118339 0.000857228 0.000309174 7 1 0.000259387 -0.000170461 0.000010991 8 1 0.000245959 0.000385092 -0.000361636 9 1 -0.000864382 0.000149117 -0.000292221 10 1 -0.000415099 -0.000610227 0.000042411 11 6 -0.000389514 -0.001552089 0.000667823 12 1 -0.000284340 -0.000347026 -0.001894430 13 1 -0.000035180 0.001920691 0.000255747 14 6 0.001035113 -0.002817194 0.000722474 15 1 0.000143782 0.000414563 -0.001523784 16 1 -0.000228287 0.002249927 0.001519629 17 8 -0.002291182 -0.000293833 -0.000740765 18 16 0.000410654 0.000112453 0.000971226 19 8 0.000460561 0.000420261 -0.000321818 ------------------------------------------------------------------- Cartesian Forces: Max 0.003883067 RMS 0.001212365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 72 Step number 1 out of a maximum of 20 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22187 NET REACTION COORDINATE UP TO THIS POINT = 18.06872 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653918 -1.377235 0.675727 2 6 0 -0.554412 -0.508155 0.551684 3 6 0 -0.726855 0.741655 -0.072390 4 6 0 -2.004808 1.106014 -0.542772 5 6 0 -3.085680 0.238562 -0.413614 6 6 0 -2.908124 -1.010111 0.194546 7 1 0 -1.518078 -2.348045 1.147220 8 1 0 -2.147171 2.075829 -1.018701 9 1 0 -4.065337 0.529909 -0.787331 10 1 0 -3.750617 -1.692322 0.292419 11 6 0 0.766719 -0.946042 1.080864 12 1 0 0.903055 -0.592343 2.118778 13 1 0 0.846583 -2.049262 1.113182 14 6 0 0.387560 1.719766 -0.322348 15 1 0 0.509977 1.881824 -1.421428 16 1 0 0.206610 2.699117 0.177932 17 8 0 1.669237 1.337962 0.177681 18 16 0 2.136011 -0.279526 0.073250 19 8 0 1.966108 -0.784353 -1.290354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406982 0.000000 3 C 2.430806 1.407562 0.000000 4 C 2.788259 2.430437 1.409674 0.000000 5 C 2.418141 2.810107 2.435897 1.391920 0.000000 6 C 1.392605 2.432995 2.810316 2.416114 1.400203 7 H 1.087764 2.160674 3.414635 3.876017 3.403544 8 H 3.877890 3.417596 2.166292 1.089640 2.149995 9 H 3.404802 3.898350 3.420737 2.153483 1.088244 10 H 2.154612 3.418361 3.898778 3.402364 2.160772 11 C 2.491896 1.489015 2.531616 3.811626 4.298573 12 H 3.039171 2.141748 3.039305 4.292311 4.797231 13 H 2.625927 2.157100 3.416213 4.563813 4.798743 14 C 3.841249 2.571940 1.503695 2.479657 3.776995 15 H 4.438689 3.276903 2.156302 2.774537 4.079797 16 H 4.508437 3.317445 2.183042 2.819177 4.152521 17 O 4.320150 2.914213 2.481808 3.751194 4.916049 18 S 3.991429 2.742179 3.043028 4.409715 5.269868 19 O 4.161919 3.134072 3.326287 4.461002 5.228345 6 7 8 9 10 6 C 0.000000 7 H 2.151716 0.000000 8 H 3.402065 4.965645 0.000000 9 H 2.162148 4.302747 2.474422 0.000000 10 H 1.088478 2.478888 4.299888 2.490626 0.000000 11 C 3.780759 2.681477 4.693680 5.386776 4.645956 12 H 4.289788 3.144567 5.125114 5.864285 5.118809 13 H 4.002693 2.383706 5.524841 5.864387 4.683514 14 C 4.310561 4.726327 2.652650 4.632522 5.398591 15 H 4.760049 5.348154 2.694487 4.812822 5.819317 16 H 4.843575 5.421062 2.713062 4.887405 5.912486 17 O 5.144508 4.968464 4.067032 5.871076 6.210523 18 S 5.098212 4.334115 5.008563 6.312884 6.057757 19 O 5.100395 4.530613 5.017320 6.193436 6.000877 11 12 13 14 15 11 C 0.000000 12 H 1.104969 0.000000 13 H 1.106579 1.771165 0.000000 14 C 3.036329 3.401570 4.059190 0.000000 15 H 3.784733 4.336943 4.689455 1.117688 0.000000 16 H 3.796866 3.884022 4.881738 1.114519 1.821525 17 O 2.616668 2.842705 3.609045 1.427760 2.048614 18 S 1.826058 2.408780 2.424057 2.685283 3.090223 19 O 2.662208 3.576189 2.937740 3.114396 3.040723 16 17 18 19 16 H 0.000000 17 O 1.998004 0.000000 18 S 3.550473 1.686728 0.000000 19 O 4.169683 2.597591 1.463944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0757746 0.7590535 0.6356252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8807130339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000005 -0.000292 -0.000685 Rot= 1.000000 0.000174 -0.000061 0.000059 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) = -0.777293390061E-01 A.U. after 15 cycles NFock= 14 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159919 0.000103070 0.000215473 2 6 0.000748606 0.002572703 -0.002005054 3 6 -0.003355362 -0.001256738 0.000790174 4 6 0.003759109 0.000030743 0.000669532 5 6 -0.000930364 -0.000255966 0.000399621 6 6 -0.000776994 0.000130538 0.000360217 7 1 -0.000305174 -0.000578607 0.000267099 8 1 0.000113083 -0.000075354 -0.000168029 9 1 -0.000222374 -0.000161496 0.000024142 10 1 -0.000167780 -0.000173435 -0.000120463 11 6 0.000025714 -0.000601954 -0.002046510 12 1 0.000082684 0.000567907 0.001440233 13 1 0.000036069 -0.000002018 0.000324813 14 6 0.000360638 0.000905481 -0.002979389 15 1 -0.000353574 0.000510522 0.002161436 16 1 0.000649880 -0.002398022 -0.000364033 17 8 -0.000347283 0.000181578 0.000423888 18 16 -0.000020989 -0.000242524 -0.000287724 19 8 0.000544193 0.000743570 0.000894574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003759109 RMS 0.001125746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 73 Step number 1 out of a maximum of 20 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22957 NET REACTION COORDINATE UP TO THIS POINT = 18.29829 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655364 -1.377261 0.673757 2 6 0 -0.554773 -0.509531 0.543104 3 6 0 -0.731663 0.738594 -0.074175 4 6 0 -2.003217 1.105197 -0.543729 5 6 0 -3.091687 0.242846 -0.404845 6 6 0 -2.915029 -1.006212 0.202554 7 1 0 -1.523500 -2.350246 1.145818 8 1 0 -2.142205 2.072947 -1.026729 9 1 0 -4.075469 0.537037 -0.770296 10 1 0 -3.758824 -1.686363 0.304527 11 6 0 0.765683 -0.949786 1.072003 12 1 0 0.896762 -0.601109 2.116410 13 1 0 0.844703 -2.050897 1.104536 14 6 0 0.388583 1.712537 -0.333599 15 1 0 0.514714 1.866239 -1.425138 16 1 0 0.205174 2.687587 0.156330 17 8 0 1.665432 1.336779 0.181850 18 16 0 2.139717 -0.278513 0.077099 19 8 0 1.977464 -0.777282 -1.288695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407595 0.000000 3 C 2.426823 1.403617 0.000000 4 C 2.786731 2.426220 1.404182 0.000000 5 C 2.418916 2.810802 2.434095 1.395602 0.000000 6 C 1.395158 2.435873 2.808561 2.417931 1.400103 7 H 1.089464 2.165624 3.414136 3.876182 3.404100 8 H 3.877189 3.413723 2.162749 1.090480 2.153491 9 H 3.406866 3.900721 3.421439 2.160640 1.089922 10 H 2.157874 3.421665 3.897118 3.405070 2.161048 11 C 2.490542 1.489013 2.531086 3.807932 4.299157 12 H 3.032657 2.142577 3.040599 4.289254 4.793403 13 H 2.624822 2.156281 3.414023 4.559425 4.799443 14 C 3.839184 2.568290 1.506923 2.476635 3.778537 15 H 4.431128 3.265282 2.156419 2.774174 4.084425 16 H 4.500257 3.308878 2.174711 2.805535 4.142579 17 O 4.316905 2.910099 2.483836 3.746876 4.916409 18 S 3.995733 2.744231 3.049953 4.411800 5.279362 19 O 4.172365 3.136782 3.333513 4.465928 5.245773 6 7 8 9 10 6 C 0.000000 7 H 2.152331 0.000000 8 H 3.404352 4.966628 0.000000 9 H 2.162100 4.303538 2.482395 0.000000 10 H 1.088574 2.478948 4.303267 2.489782 0.000000 11 C 3.782428 2.684604 4.690138 5.389012 4.647873 12 H 4.284474 3.139937 5.124961 5.861018 5.112258 13 H 4.005063 2.387405 5.519964 5.866898 4.686722 14 C 4.311950 4.727679 2.648624 4.636837 5.400065 15 H 4.760619 5.342554 2.694564 4.823419 5.820296 16 H 4.835489 5.417302 2.699555 4.879283 5.904801 17 O 5.144965 4.969173 4.062107 5.874020 6.211038 18 S 5.108399 4.342050 5.008258 6.325483 6.068488 19 O 5.119836 4.545088 5.016383 6.215639 6.022440 11 12 13 14 15 11 C 0.000000 12 H 1.108849 0.000000 13 H 1.104422 1.768753 0.000000 14 C 3.034120 3.407895 4.054592 0.000000 15 H 3.772094 4.333167 4.674623 1.109501 0.000000 16 H 3.792506 3.890466 4.874559 1.106522 1.808720 17 O 2.613484 2.844079 3.605730 1.427315 2.046190 18 S 1.824393 2.409937 2.423640 2.683174 3.081771 19 O 2.659147 3.576827 2.938162 3.104183 3.024311 16 17 18 19 16 H 0.000000 17 O 1.989394 0.000000 18 S 3.542101 1.686738 0.000000 19 O 4.151436 2.594054 1.463041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0850718 0.7573289 0.6342800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9194078872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000253 -0.000330 -0.000185 Rot= 1.000000 0.000112 -0.000058 0.000065 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) = -0.777983581286E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001385792 0.000091751 0.000200138 2 6 -0.000328226 -0.002034342 0.000878455 3 6 0.001730222 0.001104153 -0.001539865 4 6 -0.002795852 -0.000091784 -0.000189096 5 6 0.000341541 0.000535929 0.000153915 6 6 0.001098059 0.000597612 0.000259464 7 1 0.000041474 0.000355652 -0.000278943 8 1 -0.000188038 -0.000377609 0.000112428 9 1 0.000993909 -0.000063955 0.000139817 10 1 0.000097600 -0.000068305 0.000067204 11 6 0.000054134 0.000477497 0.000165763 12 1 -0.000071236 0.000278358 -0.000132611 13 1 0.000128764 -0.001031260 0.000021515 14 6 -0.000662878 -0.002097962 -0.000151930 15 1 0.000092184 0.000534035 -0.001513738 16 1 -0.000031789 0.001598830 0.001298069 17 8 0.000256013 -0.000028633 0.000382611 18 16 -0.000031175 -0.000110075 0.000225818 19 8 0.000661086 0.000330106 -0.000099014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795852 RMS 0.000825890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 74 Step number 1 out of a maximum of 20 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22478 NET REACTION COORDINATE UP TO THIS POINT = 18.52307 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662104 -1.376579 0.678536 2 6 0 -0.556981 -0.514360 0.539694 3 6 0 -0.730417 0.735416 -0.083691 4 6 0 -2.008885 1.106531 -0.542260 5 6 0 -3.094997 0.245709 -0.399415 6 6 0 -2.918836 -1.001942 0.208936 7 1 0 -1.531245 -2.349842 1.147778 8 1 0 -2.148442 2.072451 -1.026653 9 1 0 -4.077079 0.541556 -0.761941 10 1 0 -3.767062 -1.679094 0.319447 11 6 0 0.764389 -0.954465 1.065480 12 1 0 0.888887 -0.610816 2.111921 13 1 0 0.844410 -2.059750 1.085658 14 6 0 0.390220 1.703352 -0.343619 15 1 0 0.529553 1.838893 -1.441043 16 1 0 0.199671 2.689378 0.131233 17 8 0 1.664052 1.337823 0.190685 18 16 0 2.141950 -0.277147 0.079034 19 8 0 1.990921 -0.769468 -1.290376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408544 0.000000 3 C 2.430957 1.407348 0.000000 4 C 2.788626 2.430213 1.408010 0.000000 5 C 2.418052 2.810899 2.435309 1.393219 0.000000 6 C 1.392930 2.434235 2.809488 2.416188 1.399199 7 H 1.088371 2.165167 3.417112 3.876968 3.402353 8 H 3.878144 3.417276 2.165094 1.089547 2.150902 9 H 3.403868 3.898756 3.420197 2.155199 1.087858 10 H 2.156689 3.421949 3.900461 3.404913 2.161782 11 C 2.493145 1.488678 2.531943 3.810981 4.298976 12 H 3.024656 2.138162 3.042236 4.288478 4.786625 13 H 2.629655 2.156434 3.414735 4.562537 4.799949 14 C 3.839636 2.568205 1.503426 2.480193 3.778170 15 H 4.431166 3.262158 2.155827 2.790669 4.093969 16 H 4.505303 3.317122 2.174678 2.799414 4.136175 17 O 4.320797 2.912967 2.484282 3.752488 4.918280 18 S 4.004870 2.748219 3.049960 4.419276 5.284686 19 O 4.194018 3.147386 3.335632 4.480792 5.262220 6 7 8 9 10 6 C 0.000000 7 H 2.150271 0.000000 8 H 3.401776 4.966462 0.000000 9 H 2.160211 4.299823 2.476561 0.000000 10 H 1.090979 2.476875 4.301861 2.489337 0.000000 11 C 3.781808 2.687709 4.692954 5.386776 4.649268 12 H 4.274704 3.132223 5.126006 5.852168 5.102161 13 H 4.006198 2.394107 5.522146 5.865276 4.690165 14 C 4.309731 4.727015 2.654726 4.634816 5.400332 15 H 4.762790 5.338012 2.719913 4.833769 5.825501 16 H 4.832905 5.424313 2.689783 4.868417 5.903723 17 O 5.145649 4.972406 4.068992 5.873851 6.214126 18 S 5.114075 4.350935 5.015039 6.328810 6.077802 19 O 5.138842 4.565942 5.027959 6.230461 6.047588 11 12 13 14 15 11 C 0.000000 12 H 1.108438 0.000000 13 H 1.108362 1.776121 0.000000 14 C 3.031428 3.410824 4.050933 0.000000 15 H 3.760406 4.330560 4.656476 1.114507 0.000000 16 H 3.803856 3.910170 4.886802 1.110874 1.817746 17 O 2.613282 2.844156 3.607810 1.428895 2.049560 18 S 1.824695 2.411251 2.423753 2.677605 3.063998 19 O 2.662454 3.579843 2.936809 3.094096 2.993634 16 17 18 19 16 H 0.000000 17 O 1.993652 0.000000 18 S 3.546188 1.687892 0.000000 19 O 4.146464 2.596355 1.463035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0900178 0.7550419 0.6326984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8024227909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000243 -0.000363 -0.000425 Rot= 1.000000 0.000151 -0.000059 0.000068 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) = -0.778172796674E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131474 0.000441967 -0.000378277 2 6 -0.001056439 0.001341200 -0.001217317 3 6 -0.002038952 -0.002234566 0.000916530 4 6 0.002255358 -0.000508482 -0.000220706 5 6 -0.000298638 0.000594743 0.000210645 6 6 -0.001387007 -0.000842215 0.001047388 7 1 0.000093727 -0.000024007 0.000282590 8 1 -0.000035122 0.000118591 0.000145773 9 1 -0.000270997 0.000077747 -0.000154512 10 1 0.000832821 0.000520035 -0.000311158 11 6 -0.000286276 -0.001495762 -0.000571199 12 1 0.000376176 -0.000046823 0.000030008 13 1 0.000095255 0.000823131 0.000390305 14 6 0.000805798 0.000780875 -0.001852345 15 1 -0.000269697 0.000608385 0.000742027 16 1 0.000551682 -0.000257022 0.000199868 17 8 -0.001255175 -0.000220170 -0.000313146 18 16 0.000470127 -0.000122394 0.001078978 19 8 0.000285886 0.000444767 -0.000025452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255358 RMS 0.000838052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 75 Step number 1 out of a maximum of 20 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23965 NET REACTION COORDINATE UP TO THIS POINT = 18.76272 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662404 -1.375433 0.677132 2 6 0 -0.558780 -0.515036 0.536107 3 6 0 -0.733172 0.733245 -0.081891 4 6 0 -2.006357 1.106452 -0.540397 5 6 0 -3.097413 0.250480 -0.392738 6 6 0 -2.923313 -0.998870 0.215569 7 1 0 -1.530787 -2.347932 1.148670 8 1 0 -2.148259 2.074266 -1.020479 9 1 0 -4.078857 0.549687 -0.754162 10 1 0 -3.766623 -1.674743 0.320948 11 6 0 0.762668 -0.964584 1.057779 12 1 0 0.889438 -0.631832 2.107807 13 1 0 0.842243 -2.066833 1.073549 14 6 0 0.390173 1.700676 -0.358651 15 1 0 0.530068 1.821330 -1.454784 16 1 0 0.203895 2.697037 0.097952 17 8 0 1.655320 1.335348 0.190579 18 16 0 2.144013 -0.276532 0.084576 19 8 0 2.003620 -0.761799 -1.290329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406469 0.000000 3 C 2.426131 1.403760 0.000000 4 C 2.785755 2.425606 1.403749 0.000000 5 C 2.418153 2.809524 2.432966 1.394594 0.000000 6 C 1.394536 2.434719 2.808100 2.417575 1.400437 7 H 1.088772 2.163223 3.412348 3.874516 3.403234 8 H 3.875353 3.413780 2.163737 1.089624 2.149686 9 H 3.404986 3.897354 3.417491 2.156603 1.087834 10 H 2.155039 3.417816 3.893907 3.402278 2.159554 11 C 2.488908 1.490121 2.533576 3.809311 4.298908 12 H 3.018554 2.140377 3.048126 4.291881 4.788129 13 H 2.628391 2.158653 3.414295 4.559504 4.800086 14 C 3.840360 2.571087 1.508119 2.475781 3.777233 15 H 4.423945 3.256969 2.159754 2.789374 4.093181 16 H 4.517027 3.330326 2.183328 2.796903 4.138243 17 O 4.311885 2.906123 2.478237 3.740935 4.909752 18 S 4.005935 2.750610 3.053777 4.419141 5.289434 19 O 4.205613 3.156368 3.344474 4.486945 5.277397 6 7 8 9 10 6 C 0.000000 7 H 2.151691 0.000000 8 H 3.401866 4.964102 0.000000 9 H 2.161871 4.302281 2.474363 0.000000 10 H 1.085855 2.477351 4.298092 2.490269 0.000000 11 C 3.781131 2.679897 4.693321 5.386697 4.643461 12 H 4.272277 3.118081 5.131933 5.854127 5.095040 13 H 4.007005 2.390802 5.520576 5.865486 4.686341 14 C 4.312362 4.727930 2.649760 4.631785 5.397616 15 H 4.761244 5.329901 2.725074 4.832197 5.816984 16 H 4.842829 5.437356 2.677940 4.866125 5.909924 17 O 5.139365 4.963443 4.059541 5.864348 6.202830 18 S 5.120227 4.350534 5.017070 6.333263 6.078362 19 O 5.157383 4.577834 5.035294 6.245318 6.060147 11 12 13 14 15 11 C 0.000000 12 H 1.108762 0.000000 13 H 1.105230 1.769504 0.000000 14 C 3.041156 3.431220 4.055821 0.000000 15 H 3.758775 4.340415 4.648412 1.111592 0.000000 16 H 3.826351 3.948526 4.904461 1.111720 1.812247 17 O 2.615062 2.851689 3.607709 1.426784 2.051729 18 S 1.824460 2.407002 2.424427 2.679879 3.061939 19 O 2.663587 3.578494 2.939358 3.087882 2.978416 16 17 18 19 16 H 0.000000 17 O 1.992338 0.000000 18 S 3.550542 1.687665 0.000000 19 O 4.138826 2.590836 1.464772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0940629 0.7545297 0.6317556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8225866765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000024 -0.000246 -0.000508 Rot= 1.000000 0.000073 -0.000058 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) = -0.778346334610E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001465178 -0.000413345 0.000419519 2 6 0.001417702 -0.001377921 0.000613164 3 6 0.002354427 0.002137304 -0.001838054 4 6 -0.002515064 0.000260370 -0.000054140 5 6 0.000310523 -0.000498538 0.000506935 6 6 0.001418088 0.001433657 -0.000508645 7 1 -0.000062115 -0.000069449 -0.000043492 8 1 0.000185029 0.000109545 -0.000181113 9 1 -0.000173179 0.000035129 -0.000012416 10 1 -0.001082097 -0.000799200 0.000345310 11 6 -0.000044556 0.000703345 -0.000153084 12 1 -0.000003275 0.000186750 0.000121423 13 1 -0.000032534 -0.000562593 -0.000165487 14 6 -0.001149352 -0.000954466 0.000402953 15 1 -0.000007762 0.000154510 -0.000362808 16 1 0.000236048 -0.000966780 0.000378976 17 8 0.000450151 0.000546290 0.000235648 18 16 -0.000435421 -0.000519643 -0.000989901 19 8 0.000598563 0.000595037 0.001285211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515064 RMS 0.000864505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 76 Step number 1 out of a maximum of 20 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23606 NET REACTION COORDINATE UP TO THIS POINT = 18.99878 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.667265 -1.375002 0.680367 2 6 0 -0.557224 -0.519318 0.529299 3 6 0 -0.730653 0.729956 -0.094173 4 6 0 -2.012942 1.108329 -0.538581 5 6 0 -3.102044 0.253559 -0.385928 6 6 0 -2.924935 -0.994816 0.219605 7 1 0 -1.538562 -2.346181 1.155909 8 1 0 -2.152450 2.078558 -1.014437 9 1 0 -4.088370 0.557922 -0.736608 10 1 0 -3.776325 -1.668625 0.338219 11 6 0 0.762462 -0.971299 1.050504 12 1 0 0.888265 -0.652698 2.106341 13 1 0 0.841217 -2.077457 1.049321 14 6 0 0.391901 1.691568 -0.368305 15 1 0 0.541897 1.796781 -1.466575 16 1 0 0.201562 2.687971 0.074695 17 8 0 1.654525 1.337143 0.196667 18 16 0 2.145661 -0.274218 0.087311 19 8 0 2.011703 -0.754934 -1.285989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409683 0.000000 3 C 2.430638 1.406941 0.000000 4 C 2.787877 2.430785 1.408875 0.000000 5 C 2.418220 2.812666 2.436303 1.392867 0.000000 6 C 1.392329 2.434762 2.808589 2.414497 1.398742 7 H 1.088988 2.166355 3.417316 3.876851 3.402997 8 H 3.877479 3.417138 2.164976 1.089609 2.151134 9 H 3.406723 3.902814 3.422949 2.156285 1.090162 10 H 2.156714 3.423453 3.900805 3.404376 2.161906 11 C 2.490693 1.489132 2.536523 3.814828 4.300933 12 H 3.014275 2.143430 3.061845 4.302770 4.791166 13 H 2.630979 2.157280 3.414663 4.562552 4.800300 14 C 3.839756 2.567986 1.503321 2.480410 3.778338 15 H 4.421534 3.248984 2.154295 2.803987 4.102151 16 H 4.512992 3.327030 2.175170 2.788441 4.129449 17 O 4.315551 2.906703 2.478374 3.747433 4.913096 18 S 4.012710 2.749730 3.051965 4.426868 5.295367 19 O 4.217326 3.154389 3.338538 4.497570 5.289383 6 7 8 9 10 6 C 0.000000 7 H 2.150554 0.000000 8 H 3.400768 4.966446 0.000000 9 H 2.163081 4.303134 2.477360 0.000000 10 H 1.092224 2.476950 4.302097 2.492015 0.000000 11 C 3.779927 2.682559 4.697055 5.390998 4.646957 12 H 4.268175 3.108166 5.142467 5.857888 5.090851 13 H 4.005551 2.397274 5.522101 5.868185 4.689830 14 C 4.308562 4.727932 2.653483 4.636123 5.400388 15 H 4.759742 5.326338 2.746513 4.848402 5.823519 16 H 4.833106 5.435048 2.664389 4.857864 5.905334 17 O 5.139068 4.968181 4.063192 5.870181 6.208769 18 S 5.123252 4.359867 5.022267 6.343063 6.089109 19 O 5.166696 4.593399 5.044065 6.263888 6.080637 11 12 13 14 15 11 C 0.000000 12 H 1.110011 0.000000 13 H 1.108958 1.774667 0.000000 14 C 3.039934 3.444682 4.051802 0.000000 15 H 3.747881 4.345763 4.629152 1.113448 0.000000 16 H 3.828456 3.969788 4.905952 1.106932 1.812612 17 O 2.617961 2.862425 3.612199 1.427946 2.053189 18 S 1.823980 2.408480 2.424605 2.673495 3.045597 19 O 2.658310 3.574978 2.927931 3.074293 2.950287 16 17 18 19 16 H 0.000000 17 O 1.987640 0.000000 18 S 3.543198 1.688093 0.000000 19 O 4.120882 2.588944 1.461159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1010996 0.7531888 0.6304459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7851985917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000258 -0.000495 -0.000156 Rot= 1.000000 0.000041 -0.000122 0.000095 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) = -0.778321225213E-01 A.U. after 15 cycles NFock= 14 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001721520 0.000615214 -0.000283449 2 6 -0.001550304 0.000630119 -0.000470487 3 6 -0.002784519 -0.002192974 0.000964954 4 6 0.002678439 -0.000326311 0.000100558 5 6 -0.000966649 0.001449388 -0.000311881 6 6 -0.002351878 -0.001690088 0.001429465 7 1 0.000076359 0.000198040 -0.000067883 8 1 -0.000035632 -0.000039449 -0.000083954 9 1 0.000781822 -0.000455716 0.000167841 10 1 0.001247575 0.000836552 -0.000388761 11 6 0.000108618 -0.000939092 0.000055304 12 1 -0.000292848 -0.000047115 -0.000696254 13 1 0.000012397 0.001066352 0.000119171 14 6 0.000769647 -0.000639265 -0.001904878 15 1 0.000051685 0.000503379 0.000160501 16 1 -0.000190898 0.001474137 0.000964073 17 8 -0.000404708 -0.000202376 -0.000140323 18 16 0.000737747 0.000142397 0.002475009 19 8 0.000391626 -0.000383191 -0.002089006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784519 RMS 0.001078957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 77 Step number 1 out of a maximum of 20 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23549 NET REACTION COORDINATE UP TO THIS POINT = 19.23427 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668935 -1.374667 0.679414 2 6 0 -0.562027 -0.521345 0.526280 3 6 0 -0.734597 0.727043 -0.095569 4 6 0 -2.010211 1.107158 -0.542180 5 6 0 -3.105701 0.257734 -0.379467 6 6 0 -2.933630 -0.991575 0.230977 7 1 0 -1.540419 -2.346463 1.153182 8 1 0 -2.149286 2.074723 -1.024276 9 1 0 -4.090431 0.560895 -0.726846 10 1 0 -3.781457 -1.661438 0.349339 11 6 0 0.759782 -0.974125 1.043468 12 1 0 0.880956 -0.655099 2.096640 13 1 0 0.840750 -2.078005 1.039734 14 6 0 0.391951 1.685519 -0.376559 15 1 0 0.551440 1.780923 -1.474504 16 1 0 0.197035 2.690710 0.056986 17 8 0 1.649927 1.336088 0.201358 18 16 0 2.148774 -0.274495 0.091250 19 8 0 2.027630 -0.747265 -1.291427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406007 0.000000 3 C 2.427091 1.405329 0.000000 4 C 2.787152 2.427111 1.403973 0.000000 5 C 2.418731 2.810270 2.433718 1.395742 0.000000 6 C 1.395460 2.435738 2.809987 2.419743 1.401080 7 H 1.088741 2.163633 3.413966 3.875880 3.403081 8 H 3.877060 3.415141 2.163350 1.089927 2.152198 9 H 3.404058 3.897589 3.418733 2.158662 1.087323 10 H 2.157298 3.419919 3.896939 3.405472 2.161255 11 C 2.488301 1.489857 2.534669 3.810365 4.299323 12 H 3.004705 2.136848 3.053868 4.292758 4.780984 13 H 2.631166 2.157454 3.411587 4.558036 4.800446 14 C 3.837587 2.568160 1.505571 2.476351 3.777850 15 H 4.418957 3.247058 2.160097 2.808068 4.110218 16 H 4.516255 3.333723 2.178807 2.781829 4.125279 17 O 4.311795 2.906609 2.478922 3.741906 4.910825 18 S 4.016369 2.756561 3.058073 4.428019 5.302297 19 O 4.235852 3.171975 3.351650 4.506042 5.309687 6 7 8 9 10 6 C 0.000000 7 H 2.151097 0.000000 8 H 3.404855 4.965775 0.000000 9 H 2.160041 4.299975 2.479553 0.000000 10 H 1.086985 2.477433 4.302289 2.488453 0.000000 11 C 3.781764 2.680723 4.694009 5.386545 4.645113 12 H 4.259693 3.100626 5.135603 5.845118 5.079752 13 H 4.010033 2.398939 5.517754 5.865249 4.692012 14 C 4.312241 4.725573 2.651208 4.634569 5.398739 15 H 4.768766 5.321270 2.753716 4.857410 5.826684 16 H 4.836379 5.439991 2.655898 4.851069 5.903817 17 O 5.140806 4.964419 4.059776 5.866361 6.205400 18 S 5.134643 4.362441 5.023599 6.347821 6.095725 19 O 5.195334 4.611347 5.047932 6.281775 6.105188 11 12 13 14 15 11 C 0.000000 12 H 1.107082 0.000000 13 H 1.106852 1.772943 0.000000 14 C 3.037348 3.440107 4.046161 0.000000 15 H 3.738165 4.335419 4.614804 1.113562 0.000000 16 H 3.836775 3.977735 4.911294 1.111918 1.816253 17 O 2.615070 2.854512 3.607447 1.427793 2.052575 18 S 1.823595 2.402876 2.421404 2.673374 3.037730 19 O 2.666578 3.578038 2.934939 3.070972 2.933323 16 17 18 19 16 H 0.000000 17 O 1.991667 0.000000 18 S 3.550056 1.689661 0.000000 19 O 4.121767 2.590642 1.466282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1054019 0.7509002 0.6289912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7015876950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000092 -0.000119 -0.000394 Rot= 1.000000 0.000146 -0.000031 0.000041 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) = -0.778749300648E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002269491 -0.000296125 0.000413575 2 6 0.000895678 -0.000325284 -0.000223195 3 6 0.001207940 0.000175814 -0.000673256 4 6 -0.002546258 -0.000545673 0.000054697 5 6 0.001077438 -0.000907255 0.001007500 6 6 0.001872723 0.002028998 -0.000786849 7 1 0.000095165 -0.000084166 -0.000059550 8 1 -0.000011783 -0.000145626 -0.000065256 9 1 -0.000203730 0.000339915 -0.000302014 10 1 -0.000489809 -0.000400813 0.000241936 11 6 0.000055589 -0.000473640 -0.001130929 12 1 0.000130394 0.000123447 0.001076011 13 1 -0.000109385 0.000004061 0.000148686 14 6 0.000255532 0.000616697 -0.000618360 15 1 -0.000424212 0.000285670 0.000418963 16 1 0.000439641 -0.000738420 0.000078312 17 8 -0.000310459 -0.000199539 -0.000092120 18 16 -0.000126296 -0.000398041 -0.001948346 19 8 0.000461325 0.000939979 0.002460193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546258 RMS 0.000869501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 78 Step number 1 out of a maximum of 20 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23127 NET REACTION COORDINATE UP TO THIS POINT = 19.46553 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.674725 -1.374694 0.681345 2 6 0 -0.561780 -0.525620 0.519889 3 6 0 -0.733717 0.724066 -0.100645 4 6 0 -2.014443 1.107302 -0.538472 5 6 0 -3.108061 0.261185 -0.372036 6 6 0 -2.935528 -0.985589 0.235433 7 1 0 -1.542535 -2.348000 1.148337 8 1 0 -2.148181 2.071802 -1.029304 9 1 0 -4.093434 0.572856 -0.714540 10 1 0 -3.791353 -1.650821 0.368517 11 6 0 0.759514 -0.983633 1.033587 12 1 0 0.875914 -0.677643 2.096247 13 1 0 0.839568 -2.086971 1.018875 14 6 0 0.393166 1.680630 -0.389036 15 1 0 0.555229 1.760749 -1.486038 16 1 0 0.199221 2.690619 0.027566 17 8 0 1.644443 1.335656 0.204315 18 16 0 2.150964 -0.271762 0.093917 19 8 0 2.038785 -0.741102 -1.284930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409128 0.000000 3 C 2.429362 1.405823 0.000000 4 C 2.786336 2.428331 1.406706 0.000000 5 C 2.416643 2.810363 2.434219 1.392701 0.000000 6 C 1.392790 2.434577 2.807817 2.414025 1.397580 7 H 1.087603 2.162845 3.413464 3.873905 3.401507 8 H 3.876701 3.415152 2.163217 1.090441 2.152139 9 H 3.404644 3.899108 3.418689 2.153796 1.088765 10 H 2.157364 3.423322 3.899916 3.404009 2.161266 11 C 2.490487 1.489792 2.536228 3.812901 4.299242 12 H 2.998932 2.138920 3.063010 4.299063 4.779736 13 H 2.634945 2.156520 3.410348 4.557860 4.799192 14 C 3.841470 2.570137 1.506004 2.479439 3.778056 15 H 4.416022 3.240206 2.157639 2.815686 4.112103 16 H 4.523922 3.341510 2.180399 2.779856 4.123099 17 O 4.311662 2.903679 2.474406 3.740498 4.906420 18 S 4.024603 2.757694 3.057926 4.433097 5.306457 19 O 4.249451 3.172813 3.352017 4.516908 5.322404 6 7 8 9 10 6 C 0.000000 7 H 2.151741 0.000000 8 H 3.401045 4.964230 0.000000 9 H 2.161468 4.302185 2.475869 0.000000 10 H 1.092100 2.480193 4.302538 2.491787 0.000000 11 C 3.780263 2.678451 4.695305 5.387923 4.647348 12 H 4.252593 3.088289 5.145257 5.844544 5.071046 13 H 4.009759 2.399857 5.515167 5.866337 4.696660 14 C 4.310323 4.726555 2.649793 4.632785 5.402097 15 H 4.763529 5.312473 2.759309 4.859668 5.828461 16 H 4.835737 5.447708 2.647679 4.843814 5.906693 17 O 5.134712 4.961585 4.055579 5.860835 6.204344 18 S 5.138285 4.366292 5.023601 6.352912 6.106418 19 O 5.207213 4.618308 5.050590 6.297297 6.127968 11 12 13 14 15 11 C 0.000000 12 H 1.111947 0.000000 13 H 1.106336 1.774333 0.000000 14 C 3.042427 3.459932 4.046764 0.000000 15 H 3.731202 4.345268 4.600042 1.111798 0.000000 16 H 3.850471 4.010304 4.921188 1.109617 1.811739 17 O 2.617229 2.867649 3.609114 1.427153 2.055330 18 S 1.823697 2.408280 2.422868 2.671130 3.028816 19 O 2.659112 3.576123 2.925236 3.061939 2.915586 16 17 18 19 16 H 0.000000 17 O 1.988927 0.000000 18 S 3.548155 1.688948 0.000000 19 O 4.108935 2.585785 1.460851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1128998 0.7500721 0.6277709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7287258486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000153 -0.000378 -0.000446 Rot= 1.000000 0.000079 -0.000082 0.000097 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) = -0.778748953408E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001683116 0.000660230 -0.000702390 2 6 -0.000464256 0.000216423 -0.000060496 3 6 -0.000587332 -0.000405848 -0.000251249 4 6 0.001876389 0.000512067 -0.001109550 5 6 -0.001332582 0.001932605 -0.000448255 6 6 -0.001995756 -0.002352493 0.002040845 7 1 -0.000278651 -0.000391882 0.000474036 8 1 -0.000297486 -0.000111408 0.000530409 9 1 -0.000011621 -0.000346658 -0.000088216 10 1 0.001279326 0.000679944 -0.000540866 11 6 -0.000211101 0.000363858 0.001131894 12 1 0.000024011 -0.000343709 -0.001232124 13 1 0.000055843 -0.000125106 0.000002266 14 6 -0.000440897 -0.000721730 -0.000140298 15 1 0.000064132 0.000260613 -0.000383255 16 1 -0.000043714 0.000158765 0.000597294 17 8 0.000168497 0.000251026 -0.000190485 18 16 0.000129562 0.000360293 0.002822808 19 8 0.000382521 -0.000596989 -0.002452367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002822808 RMS 0.000951248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 79 Step number 1 out of a maximum of 20 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23860 NET REACTION COORDINATE UP TO THIS POINT = 19.70414 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675477 -1.372693 0.683209 2 6 0 -0.563186 -0.526635 0.516178 3 6 0 -0.734895 0.720697 -0.107597 4 6 0 -2.014415 1.107646 -0.542215 5 6 0 -3.112930 0.265799 -0.366784 6 6 0 -2.940358 -0.983118 0.245152 7 1 0 -1.553056 -2.344423 1.163060 8 1 0 -2.156382 2.076048 -1.019034 9 1 0 -4.099916 0.576013 -0.703575 10 1 0 -3.789584 -1.646551 0.374719 11 6 0 0.757338 -0.991679 1.027225 12 1 0 0.877970 -0.702890 2.091131 13 1 0 0.835916 -2.097922 0.992776 14 6 0 0.393577 1.673141 -0.397351 15 1 0 0.564541 1.740341 -1.495577 16 1 0 0.195683 2.687204 0.008351 17 8 0 1.641525 1.336368 0.207369 18 16 0 2.152311 -0.271063 0.099503 19 8 0 2.051308 -0.732523 -1.288841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407447 0.000000 3 C 2.427416 1.405139 0.000000 4 C 2.787225 2.428401 1.405630 0.000000 5 C 2.419382 2.812253 2.434987 1.395069 0.000000 6 C 1.394125 2.435729 2.809178 2.418389 1.401442 7 H 1.090644 2.168561 3.417443 3.877834 3.403952 8 H 3.875914 3.416007 2.165253 1.088721 2.148817 9 H 3.405661 3.900268 3.420452 2.158236 1.088027 10 H 2.153976 3.418168 3.894562 3.402586 2.159807 11 C 2.486384 1.490375 2.539057 3.814829 4.301567 12 H 2.991817 2.142072 3.076091 4.310272 4.786124 13 H 2.632277 2.157214 3.409234 4.555902 4.798850 14 C 3.837408 2.566894 1.504845 2.477741 3.778511 15 H 4.410870 3.233899 2.157475 2.821386 4.119738 16 H 4.521000 3.341038 2.178663 2.771762 4.117142 17 O 4.309053 2.902911 2.475001 3.738996 4.907201 18 S 4.025700 2.759140 3.059810 4.435566 5.313041 19 O 4.264707 3.183718 3.357098 4.524796 5.340055 6 7 8 9 10 6 C 0.000000 7 H 2.149491 0.000000 8 H 3.401658 4.966498 0.000000 9 H 2.162301 4.301135 2.475266 0.000000 10 H 1.085411 2.471956 4.297399 2.489741 0.000000 11 C 3.779505 2.680725 4.699775 5.389456 4.639948 12 H 4.250387 3.076660 5.157802 5.850241 5.061880 13 H 4.007739 2.407685 5.515727 5.864296 4.688388 14 C 4.310875 4.729174 2.655394 4.635617 5.395859 15 H 4.767776 5.313932 2.782664 4.872380 5.824728 16 H 4.833435 5.450571 2.638418 4.839023 5.898984 17 O 5.135669 4.966581 4.058977 5.862773 6.198610 18 S 5.144270 4.377182 5.032384 6.360252 6.105230 19 O 5.228064 4.647739 5.066115 6.316039 6.141571 11 12 13 14 15 11 C 0.000000 12 H 1.108984 0.000000 13 H 1.109565 1.776024 0.000000 14 C 3.043518 3.474580 4.043394 0.000000 15 H 3.723659 4.351102 4.582337 1.113483 0.000000 16 H 3.858463 4.036859 4.927111 1.109991 1.815050 17 O 2.621784 2.879262 3.613892 1.427052 2.055022 18 S 1.823706 2.403539 2.422446 2.668321 3.018450 19 O 2.665648 3.577961 2.923571 3.054512 2.892796 16 17 18 19 16 H 0.000000 17 O 1.988675 0.000000 18 S 3.547963 1.690080 0.000000 19 O 4.101290 2.585899 1.466508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1156523 0.7484484 0.6264716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6185190474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000208 -0.000488 -0.000207 Rot= 1.000000 -0.000022 -0.000098 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) = -0.778944270896E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001259992 -0.000527903 0.000830439 2 6 0.000333204 -0.000888212 0.000350257 3 6 -0.000075242 -0.000168802 -0.000216873 4 6 -0.001686709 -0.000973298 0.000819062 5 6 0.001138532 -0.000872072 0.000902366 6 6 0.001340629 0.002406115 -0.001004349 7 1 0.000458611 0.000823563 -0.000565741 8 1 0.000378301 0.000359964 -0.000500694 9 1 0.000095686 0.000013962 -0.000169188 10 1 -0.001287379 -0.000914391 0.000282644 11 6 0.000366215 -0.000791800 -0.001008450 12 1 -0.000342888 -0.000062618 -0.000045316 13 1 -0.000100217 0.001196618 0.000221991 14 6 0.000158846 0.000221847 -0.001214626 15 1 -0.000210711 0.000427980 0.000235589 16 1 0.000110284 0.000123996 0.000357581 17 8 0.000073006 -0.000507885 0.000154380 18 16 0.000062871 -0.000612175 -0.001746124 19 8 0.000446954 0.000745112 0.002317051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406115 RMS 0.000828782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 80 Step number 1 out of a maximum of 20 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23094 NET REACTION COORDINATE UP TO THIS POINT = 19.93508 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682264 -1.371557 0.686168 2 6 0 -0.565724 -0.529868 0.512331 3 6 0 -0.737524 0.718756 -0.109945 4 6 0 -2.019468 1.108238 -0.538274 5 6 0 -3.115778 0.268627 -0.361610 6 6 0 -2.945125 -0.978020 0.250157 7 1 0 -1.554158 -2.340914 1.162768 8 1 0 -2.155567 2.076867 -1.019802 9 1 0 -4.101540 0.580957 -0.698597 10 1 0 -3.800922 -1.638940 0.390370 11 6 0 0.757202 -0.998317 1.015454 12 1 0 0.874510 -0.718178 2.081944 13 1 0 0.835834 -2.101143 0.974918 14 6 0 0.393050 1.669100 -0.407102 15 1 0 0.568841 1.726819 -1.503395 16 1 0 0.194254 2.686331 -0.011506 17 8 0 1.636206 1.335424 0.210016 18 16 0 2.156209 -0.269310 0.101113 19 8 0 2.068682 -0.729422 -1.284508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409014 0.000000 3 C 2.428114 1.405633 0.000000 4 C 2.786100 2.429101 1.406606 0.000000 5 C 2.417231 2.811431 2.433525 1.392140 0.000000 6 C 1.392765 2.435390 2.807530 2.414734 1.399110 7 H 1.087755 2.163321 3.412957 3.873850 3.401778 8 H 3.876335 3.416152 2.164058 1.090244 2.150570 9 H 3.403349 3.899009 3.417909 2.153777 1.087583 10 H 2.155853 3.422195 3.897879 3.403373 2.161876 11 C 2.489725 1.490876 2.539502 3.815958 4.301328 12 H 2.985329 2.138556 3.076981 4.310041 4.781960 13 H 2.637516 2.155750 3.406497 4.554408 4.797641 14 C 3.840281 2.569059 1.506536 2.480325 3.778263 15 H 4.411530 3.231567 2.159741 2.830803 4.123884 16 H 4.524878 3.346029 2.179278 2.769192 4.113901 17 O 4.308910 2.901587 2.473307 3.738382 4.903689 18 S 4.036225 2.765124 3.065047 4.443280 5.319524 19 O 4.285499 3.195082 3.369216 4.543879 5.359709 6 7 8 9 10 6 C 0.000000 7 H 2.150611 0.000000 8 H 3.401254 4.964080 0.000000 9 H 2.160518 4.300136 2.475425 0.000000 10 H 1.090351 2.477361 4.301512 2.490816 0.000000 11 C 3.780650 2.677060 4.699281 5.388826 4.645172 12 H 4.244122 3.062121 5.158922 5.846387 5.056569 13 H 4.010279 2.409323 5.512092 5.862762 4.696258 14 C 4.310759 4.726132 2.652758 4.633612 5.400786 15 H 4.768549 5.306788 2.789049 4.875773 5.831768 16 H 4.832353 5.450601 2.628643 4.833067 5.901772 17 O 5.132468 4.960002 4.054594 5.858031 6.200140 18 S 5.152484 4.380123 5.035118 6.365683 6.119393 19 O 5.249311 4.659511 5.078347 6.334985 6.171280 11 12 13 14 15 11 C 0.000000 12 H 1.108891 0.000000 13 H 1.106369 1.771891 0.000000 14 C 3.044895 3.482276 4.039897 0.000000 15 H 3.715702 4.350414 4.567999 1.111797 0.000000 16 H 3.866288 4.054129 4.929967 1.109403 1.812929 17 O 2.620634 2.881246 3.610494 1.427449 2.056267 18 S 1.823374 2.401651 2.421268 2.669166 3.013090 19 O 2.661224 3.571999 2.916597 3.054586 2.886270 16 17 18 19 16 H 0.000000 17 O 1.988278 0.000000 18 S 3.549333 1.690395 0.000000 19 O 4.098950 2.585387 1.462638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1225107 0.7462297 0.6245143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5653267930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000149 -0.000184 -0.000386 Rot= 1.000000 0.000054 -0.000065 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) = -0.779312009312E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001142594 0.000569204 0.000007730 2 6 0.000064477 0.000170627 -0.000376962 3 6 0.000297418 -0.000339523 -0.000313137 4 6 0.001614479 0.000880580 -0.000383176 5 6 -0.001080484 0.000196008 0.000138639 6 6 -0.001053790 -0.001036528 0.001048257 7 1 -0.000087109 -0.000491928 0.000184995 8 1 -0.000002864 -0.000183243 0.000039126 9 1 -0.000485238 0.000006763 -0.000198785 10 1 0.000560786 0.000356146 -0.000354959 11 6 -0.000539521 0.000389279 -0.000217862 12 1 -0.000147295 0.000026050 0.000309485 13 1 -0.000002355 -0.000316873 -0.000087366 14 6 -0.000424261 -0.000901589 0.000122009 15 1 -0.000157830 0.000251589 -0.000329151 16 1 0.000033495 0.000370641 0.000459962 17 8 0.000086771 -0.000225557 -0.000263530 18 16 -0.000188137 0.000421120 0.001210631 19 8 0.000368864 -0.000142765 -0.000995908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614479 RMS 0.000538528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 81 Step number 1 out of a maximum of 20 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23173 NET REACTION COORDINATE UP TO THIS POINT = 20.16680 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681064 -1.372009 0.684093 2 6 0 -0.565801 -0.533340 0.505042 3 6 0 -0.735354 0.714080 -0.118855 4 6 0 -2.016244 1.107008 -0.543931 5 6 0 -3.121252 0.273946 -0.350905 6 6 0 -2.950020 -0.973513 0.261966 7 1 0 -1.552924 -2.344911 1.155837 8 1 0 -2.150004 2.072222 -1.031744 9 1 0 -4.110492 0.590844 -0.679562 10 1 0 -3.806391 -1.629620 0.406294 11 6 0 0.754278 -1.004196 1.008886 12 1 0 0.865678 -0.737108 2.081896 13 1 0 0.834002 -2.108962 0.951320 14 6 0 0.393259 1.662476 -0.414534 15 1 0 0.574000 1.707597 -1.512465 16 1 0 0.191433 2.687186 -0.032239 17 8 0 1.632720 1.335313 0.214367 18 16 0 2.155800 -0.267499 0.105806 19 8 0 2.078916 -0.721370 -1.284318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406854 0.000000 3 C 2.427109 1.405009 0.000000 4 C 2.786739 2.427936 1.405618 0.000000 5 C 2.419613 2.813305 2.437227 1.397245 0.000000 6 C 1.395435 2.436666 2.810291 2.418671 1.400387 7 H 1.088806 2.163270 3.413309 3.875515 3.404164 8 H 3.876433 3.414727 2.163135 1.089721 2.154220 9 H 3.408000 3.902808 3.423614 2.161179 1.089512 10 H 2.158830 3.422427 3.898715 3.405390 2.160168 11 C 2.484284 1.489353 2.538360 3.813688 4.301442 12 H 2.973693 2.139421 3.084242 4.312912 4.778740 13 H 2.634401 2.154344 3.402604 4.549960 4.797715 14 C 3.836392 2.566520 1.503546 2.476085 3.779399 15 H 4.403880 3.223551 2.154909 2.829864 4.130310 16 H 4.527299 3.351695 2.181647 2.762721 4.110858 17 O 4.304811 2.899974 2.470777 3.733909 4.903700 18 S 4.034339 2.763543 3.061493 4.440426 5.324380 19 O 4.293650 3.198702 3.367334 4.545490 5.376212 6 7 8 9 10 6 C 0.000000 7 H 2.152119 0.000000 8 H 3.404440 4.965186 0.000000 9 H 2.163419 4.304474 2.482343 0.000000 10 H 1.088430 2.480235 4.302930 2.490386 0.000000 11 C 3.778975 2.672506 4.697166 5.390824 4.642625 12 H 4.234098 3.048320 5.165407 5.843918 5.043060 13 H 4.010396 2.407263 5.506281 5.864874 4.696815 14 C 4.310870 4.723647 2.648967 4.637069 5.398955 15 H 4.770290 5.297779 2.790025 4.887262 5.831507 16 H 4.832804 5.456766 2.619068 4.829102 5.899976 17 O 5.131710 4.957695 4.050287 5.859848 6.197708 18 S 5.156766 4.378680 5.030732 6.373380 6.123184 19 O 5.267330 4.666959 5.074615 6.355817 6.190309 11 12 13 14 15 11 C 0.000000 12 H 1.111349 0.000000 13 H 1.109133 1.777973 0.000000 14 C 3.044274 3.494760 4.035289 0.000000 15 H 3.707227 4.356729 4.550160 1.113622 0.000000 16 H 3.876472 4.080436 4.937947 1.112166 1.815770 17 O 2.622256 2.893258 3.611659 1.427871 2.059474 18 S 1.822784 2.406217 2.419304 2.664978 3.003647 19 O 2.663352 3.578211 2.910893 3.046422 2.866479 16 17 18 19 16 H 0.000000 17 O 1.991402 0.000000 18 S 3.550769 1.689498 0.000000 19 O 4.092499 2.583620 1.464362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1280913 0.7456204 0.6238650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5523051933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000172 -0.000382 -0.000411 Rot= 1.000000 0.000035 -0.000074 0.000072 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) = -0.779155508690E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002112421 0.000028835 -0.000075335 2 6 0.000059231 -0.000314699 0.000176483 3 6 -0.001680132 0.000196574 -0.000015211 4 6 -0.002495623 -0.001674279 0.000629068 5 6 0.002162852 0.000701440 -0.000090683 6 6 0.000998291 0.001236005 -0.000284559 7 1 -0.000162043 0.000026029 0.000061825 8 1 -0.000234894 -0.000134061 0.000045212 9 1 0.000886220 -0.000147965 0.000168982 10 1 0.000165558 -0.000231333 0.000110765 11 6 0.000713947 -0.000971838 0.000251014 12 1 -0.000078133 -0.000306634 -0.001062988 13 1 0.000000979 0.000790767 0.000386457 14 6 0.000962113 0.001053578 -0.001038434 15 1 0.000170613 0.000520150 0.000341557 16 1 0.000329447 -0.001031244 0.000147161 17 8 -0.000484376 0.000295026 -0.000467743 18 16 0.000588812 -0.000171576 0.000381183 19 8 0.000209557 0.000135225 0.000335248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002495623 RMS 0.000785752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 82 Step number 1 out of a maximum of 20 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24164 NET REACTION COORDINATE UP TO THIS POINT = 20.40844 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689303 -1.369817 0.690538 2 6 0 -0.569208 -0.534970 0.502860 3 6 0 -0.740483 0.714032 -0.119200 4 6 0 -2.023120 1.108404 -0.538077 5 6 0 -3.120821 0.275381 -0.350018 6 6 0 -2.953191 -0.970117 0.265282 7 1 0 -1.564697 -2.340799 1.167823 8 1 0 -2.158270 2.074180 -1.025590 9 1 0 -4.108792 0.592442 -0.677864 10 1 0 -3.808795 -1.625890 0.413413 11 6 0 0.753356 -1.013917 0.997656 12 1 0 0.865842 -0.760439 2.071212 13 1 0 0.831547 -2.116384 0.929077 14 6 0 0.394777 1.658145 -0.424076 15 1 0 0.582349 1.696962 -1.519152 16 1 0 0.191511 2.678738 -0.047271 17 8 0 1.629275 1.335090 0.211657 18 16 0 2.160139 -0.266154 0.110122 19 8 0 2.093961 -0.715928 -1.283392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409541 0.000000 3 C 2.428654 1.405810 0.000000 4 C 2.786127 2.428597 1.405753 0.000000 5 C 2.416335 2.809768 2.431398 1.390770 0.000000 6 C 1.392126 2.434989 2.807180 2.414677 1.399271 7 H 1.089098 2.166609 3.415809 3.875209 3.401435 8 H 3.876357 3.415983 2.163716 1.090257 2.149088 9 H 3.402486 3.897926 3.416489 2.153088 1.088163 10 H 2.152816 3.419507 3.895311 3.401518 2.161242 11 C 2.487483 1.491103 2.542584 3.817268 4.299740 12 H 2.967552 2.137740 3.090672 4.318224 4.777945 13 H 2.639876 2.155144 3.403148 4.549826 4.793520 14 C 3.841134 2.568702 1.507685 2.482224 3.778485 15 H 4.410018 3.224303 2.162383 2.845589 4.135363 16 H 4.524668 3.348023 2.175743 2.758882 4.103574 17 O 4.307994 2.900906 2.472031 3.735436 4.899171 18 S 4.046376 2.770531 3.070336 4.450756 5.328558 19 O 4.317066 3.211839 3.381450 4.564432 5.389604 6 7 8 9 10 6 C 0.000000 7 H 2.149713 0.000000 8 H 3.400881 4.965424 0.000000 9 H 2.160215 4.299173 2.474065 0.000000 10 H 1.088135 2.473096 4.299474 2.490357 0.000000 11 C 3.778463 2.676368 4.701855 5.387787 4.639943 12 H 4.229700 3.036638 5.174022 5.842490 5.034832 13 H 4.009837 2.418542 5.506410 5.858920 4.694599 14 C 4.311828 4.729190 2.655740 4.634897 5.399656 15 H 4.774678 5.304070 2.810141 4.892293 5.835948 16 H 4.827109 5.454949 2.616117 4.821088 5.894446 17 O 5.129898 4.962648 4.052473 5.853904 6.195217 18 S 5.163892 4.392868 5.041396 6.376332 6.129359 19 O 5.285522 4.694086 5.092410 6.368096 6.208841 11 12 13 14 15 11 C 0.000000 12 H 1.108795 0.000000 13 H 1.107362 1.773198 0.000000 14 C 3.047920 3.506838 4.033468 0.000000 15 H 3.703029 4.360034 4.538450 1.111701 0.000000 16 H 3.878562 4.095196 4.935189 1.106756 1.811925 17 O 2.627330 2.903794 3.614379 1.425661 2.054922 18 S 1.823706 2.401124 2.420577 2.665483 2.999630 19 O 2.662555 3.572622 2.906886 3.043333 2.857025 16 17 18 19 16 H 0.000000 17 O 1.984842 0.000000 18 S 3.545795 1.690003 0.000000 19 O 4.083022 2.580268 1.465796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1323523 0.7434523 0.6218632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4727867031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000156 -0.000420 -0.000305 Rot= 1.000000 -0.000030 -0.000059 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) = -0.779301019724E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001712378 0.000068747 0.000097368 2 6 -0.000121036 0.000060095 -0.000018244 3 6 0.001888923 -0.000991231 -0.000107859 4 6 0.001951957 0.001601706 -0.001123148 5 6 -0.002690740 -0.000216473 0.000461828 6 6 -0.000517851 -0.000528923 0.000588215 7 1 0.000144112 0.000212742 -0.000025049 8 1 0.000043971 0.000016520 0.000206650 9 1 -0.000299684 -0.000079684 -0.000263655 10 1 -0.000476926 -0.000140291 -0.000171082 11 6 -0.000182528 0.000538817 -0.000521634 12 1 -0.000129739 -0.000041895 0.000370428 13 1 -0.000021642 0.000039005 -0.000056144 14 6 -0.001675878 -0.001787759 -0.000481195 15 1 -0.000446075 0.000187836 -0.000486106 16 1 -0.000127543 0.001803905 0.000706258 17 8 0.001005165 -0.000596534 0.000774240 18 16 -0.000591072 -0.000496378 -0.001361097 19 8 0.000534208 0.000349794 0.001410225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690740 RMS 0.000859979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 83 Step number 1 out of a maximum of 20 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23347 NET REACTION COORDINATE UP TO THIS POINT = 20.64192 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688597 -1.366421 0.692928 2 6 0 -0.568630 -0.535898 0.500188 3 6 0 -0.737796 0.709344 -0.123829 4 6 0 -2.020792 1.108616 -0.540399 5 6 0 -3.125803 0.278795 -0.345856 6 6 0 -2.955009 -0.967479 0.270968 7 1 0 -1.573132 -2.329537 1.190739 8 1 0 -2.162689 2.081815 -1.008060 9 1 0 -4.109741 0.593486 -0.679500 10 1 0 -3.814487 -1.620428 0.423123 11 6 0 0.754386 -1.022798 0.986647 12 1 0 0.869546 -0.803547 2.072222 13 1 0 0.831665 -2.128819 0.882823 14 6 0 0.392036 1.653593 -0.432777 15 1 0 0.581978 1.676081 -1.530369 16 1 0 0.190827 2.693093 -0.074563 17 8 0 1.625888 1.337084 0.218857 18 16 0 2.159452 -0.263343 0.110532 19 8 0 2.101436 -0.714185 -1.276367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407567 0.000000 3 C 2.424853 1.403082 0.000000 4 C 2.785186 2.428173 1.406780 0.000000 5 C 2.418961 2.814009 2.436646 1.395528 0.000000 6 C 1.393199 2.435900 2.807781 2.416868 1.401015 7 H 1.090294 2.168646 3.414772 3.875324 3.402251 8 H 3.874076 3.415883 2.166994 1.089017 2.148717 9 H 3.403929 3.899569 3.419387 2.156018 1.085579 10 H 2.157944 3.423117 3.897822 3.404908 2.161634 11 C 2.484454 1.491337 2.541668 3.817906 4.304135 12 H 2.960300 2.147389 3.113684 4.340071 4.793890 13 H 2.639893 2.155141 3.395839 4.543464 4.792475 14 C 3.836240 2.566549 1.504519 2.475949 3.777938 15 H 4.399475 3.215573 2.157485 2.841913 4.135591 16 H 4.538826 3.366526 2.190897 2.760223 4.111261 17 O 4.303428 2.898813 2.469513 3.731882 4.900760 18 S 4.045176 2.769215 3.065141 4.447519 5.332554 19 O 4.320635 3.212038 3.378760 4.566949 5.401471 6 7 8 9 10 6 C 0.000000 7 H 2.147269 0.000000 8 H 3.400277 4.964104 0.000000 9 H 2.161807 4.298400 2.472668 0.000000 10 H 1.090044 2.473003 4.299224 2.490857 0.000000 11 C 3.778209 2.677043 4.703914 5.389633 4.642125 12 H 4.230675 3.012031 5.196913 5.858069 5.032592 13 H 4.007740 2.432725 5.501912 5.853998 4.696437 14 C 4.309059 4.728955 2.653478 4.631489 5.398761 15 H 4.769015 5.300368 2.823229 4.889603 5.831981 16 H 4.838953 5.471687 2.604633 4.823814 5.907343 17 O 5.128191 4.962095 4.051329 5.852984 6.195666 18 S 5.165197 4.400931 5.043007 6.376605 6.134113 19 O 5.293963 4.711521 5.106111 6.375341 6.221551 11 12 13 14 15 11 C 0.000000 12 H 1.113465 0.000000 13 H 1.113568 1.781137 0.000000 14 C 3.051087 3.541268 4.028737 0.000000 15 H 3.694461 4.382912 4.512550 1.114132 0.000000 16 H 3.905332 4.158827 4.957631 1.117749 1.818429 17 O 2.630220 2.930754 3.617198 1.430803 2.065057 18 S 1.821692 2.409130 2.416496 2.663380 2.990376 19 O 2.651607 3.569116 2.876736 3.039748 2.843703 16 17 18 19 16 H 0.000000 17 O 1.996061 0.000000 18 S 3.556721 1.690500 0.000000 19 O 4.087091 2.582547 1.459491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1364207 0.7433468 0.6213244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4332523151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000182 -0.000404 -0.000396 Rot= 1.000000 -0.000072 -0.000112 0.000084 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) = -0.777868730811E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001642469 -0.000766445 0.001780284 2 6 0.001668870 -0.001762660 0.000893395 3 6 -0.001097703 0.002438988 -0.001143075 4 6 -0.001969278 -0.000992976 0.001819859 5 6 0.003079269 -0.000740117 -0.000152813 6 6 -0.001082065 0.001117501 -0.000297665 7 1 0.000732739 0.000346930 -0.000972066 8 1 0.000614531 -0.000008626 -0.000839572 9 1 -0.001128965 0.000408004 -0.000009826 10 1 0.000671736 0.000220376 -0.000123020 11 6 -0.000294617 -0.002324651 0.001168666 12 1 -0.000583899 -0.000171143 -0.002549383 13 1 -0.000278256 0.002539482 0.000682682 14 6 0.001861490 0.002501346 0.000679302 15 1 0.000175639 0.000320997 0.000936184 16 1 0.000524965 -0.003927333 -0.000515618 17 8 -0.002313645 0.000294887 -0.001821308 18 16 0.000710650 0.001478099 0.004907645 19 8 0.000351010 -0.000972660 -0.004443670 ------------------------------------------------------------------- Cartesian Forces: Max 0.004907645 RMS 0.001628734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 84 Step number 1 out of a maximum of 20 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23869 NET REACTION COORDINATE UP TO THIS POINT = 20.88060 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694472 -1.366537 0.696809 2 6 0 -0.570402 -0.539459 0.497303 3 6 0 -0.738976 0.708688 -0.128305 4 6 0 -2.023198 1.108236 -0.539767 5 6 0 -3.126190 0.280964 -0.342140 6 6 0 -2.959945 -0.962994 0.277997 7 1 0 -1.568000 -2.332040 1.180261 8 1 0 -2.156449 2.076787 -1.021362 9 1 0 -4.116811 0.602889 -0.665321 10 1 0 -3.819812 -1.612893 0.434996 11 6 0 0.751197 -1.030202 0.981556 12 1 0 0.863808 -0.811566 2.060268 13 1 0 0.829343 -2.130012 0.876407 14 6 0 0.393647 1.650330 -0.437209 15 1 0 0.586202 1.670408 -1.532212 16 1 0 0.190167 2.677209 -0.080540 17 8 0 1.621389 1.335077 0.214366 18 16 0 2.161343 -0.262522 0.116936 19 8 0 2.116107 -0.705930 -1.281951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409751 0.000000 3 C 2.429063 1.406297 0.000000 4 C 2.785981 2.429204 1.406473 0.000000 5 C 2.417331 2.812438 2.434638 1.392848 0.000000 6 C 1.392721 2.436677 2.809325 2.415829 1.399870 7 H 1.087159 2.162170 3.412572 3.873139 3.401977 8 H 3.875825 3.415645 2.162978 1.089853 2.150982 9 H 3.406136 3.903034 3.421892 2.157395 1.090602 10 H 2.155529 3.422691 3.898538 3.403311 2.161422 11 C 2.485056 1.490622 2.544827 3.818980 4.301796 12 H 2.951578 2.138659 3.109653 4.333663 4.783855 13 H 2.642876 2.152409 3.395186 4.541893 4.789979 14 C 3.840277 2.568633 1.504974 2.479017 3.778022 15 H 4.403755 3.215614 2.156841 2.847799 4.138681 16 H 4.528579 3.355491 2.177306 2.751645 4.099835 17 O 4.304232 2.897911 2.465991 3.728699 4.894932 18 S 4.052458 2.771968 3.068427 4.452036 5.335179 19 O 4.344239 3.226575 3.388738 4.579944 5.416537 6 7 8 9 10 6 C 0.000000 7 H 2.150786 0.000000 8 H 3.402089 4.962980 0.000000 9 H 2.163372 4.303071 2.478338 0.000000 10 H 1.089215 2.478559 4.301337 2.491705 0.000000 11 C 3.777842 2.667010 4.703134 5.392281 4.640300 12 H 4.221435 2.999991 5.192397 5.851161 5.021946 13 H 4.009830 2.424953 5.496694 5.857484 4.698607 14 C 4.311330 4.724779 2.650678 4.636098 5.400241 15 H 4.773555 5.293174 2.819264 4.899942 5.836347 16 H 4.827301 5.456496 2.598511 4.816102 5.894971 17 O 5.125798 4.955089 4.043417 5.851230 6.192405 18 S 5.171480 4.395630 5.040974 6.385615 6.139942 19 O 5.316562 4.720102 5.105502 6.398633 6.245449 11 12 13 14 15 11 C 0.000000 12 H 1.106392 0.000000 13 H 1.107585 1.772291 0.000000 14 C 3.053847 3.538272 4.025717 0.000000 15 H 3.693176 4.375292 4.505969 1.111987 0.000000 16 H 3.897139 4.148301 4.943042 1.105937 1.810481 17 O 2.634456 2.930761 3.615588 1.425232 2.057813 18 S 1.823571 2.400330 2.416307 2.662861 2.989478 19 O 2.663005 3.570692 2.888301 3.038489 2.837291 16 17 18 19 16 H 0.000000 17 O 1.984108 0.000000 18 S 3.544932 1.689191 0.000000 19 O 4.074096 2.578647 1.468177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1391021 0.7416200 0.6199315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3908418473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000059 -0.000237 -0.000262 Rot= 1.000000 -0.000004 -0.000043 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) = -0.779266197989E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001293165 0.001106059 -0.000389518 2 6 -0.000824932 0.000678214 -0.000593069 3 6 -0.000685088 -0.001716397 0.000849900 4 6 0.000581243 0.000264294 -0.000130492 5 6 -0.001538937 0.000507215 0.000227305 6 6 -0.000586039 -0.000026006 0.000325404 7 1 -0.000236507 -0.000820983 0.000285256 8 1 -0.000122641 -0.000078241 -0.000186503 9 1 0.001045617 -0.000460652 0.000144795 10 1 0.000157712 0.000058523 -0.000159306 11 6 0.000310352 0.000483744 -0.001848653 12 1 -0.000179568 0.000234729 0.001321086 13 1 -0.000079634 -0.000267215 0.000152877 14 6 -0.000617561 -0.001781085 -0.001407242 15 1 0.000043336 0.000396278 -0.000588631 16 1 -0.000372467 0.002027971 0.000934942 17 8 0.001391960 -0.000463951 0.000971189 18 16 0.000003772 -0.000969459 -0.003115979 19 8 0.000416216 0.000826960 0.003206639 ------------------------------------------------------------------- Cartesian Forces: Max 0.003206639 RMS 0.000993028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 85 Step number 1 out of a maximum of 20 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21413 NET REACTION COORDINATE UP TO THIS POINT = 21.09473 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.691069 -1.369399 0.687909 2 6 0 -0.572838 -0.541865 0.491476 3 6 0 -0.742929 0.705726 -0.131028 4 6 0 -2.023651 1.106557 -0.545856 5 6 0 -3.132843 0.285631 -0.330756 6 6 0 -2.964131 -0.958638 0.286868 7 1 0 -1.562752 -2.350629 1.144951 8 1 0 -2.147294 2.058446 -1.065158 9 1 0 -4.123913 0.611514 -0.638705 10 1 0 -3.825146 -1.603246 0.453870 11 6 0 0.750928 -1.026517 0.974921 12 1 0 0.850412 -0.799522 2.055817 13 1 0 0.826602 -2.126338 0.880789 14 6 0 0.393501 1.644342 -0.441260 15 1 0 0.600106 1.661401 -1.537356 16 1 0 0.180870 2.675643 -0.085453 17 8 0 1.622794 1.335425 0.223231 18 16 0 2.164314 -0.261401 0.114852 19 8 0 2.120390 -0.705272 -1.273412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404934 0.000000 3 C 2.423999 1.404609 0.000000 4 C 2.786243 2.428623 1.404634 0.000000 5 C 2.419817 2.813261 2.434761 1.396601 0.000000 6 C 1.396512 2.435949 2.806864 2.417223 1.399331 7 H 1.090029 2.163004 3.411970 3.876002 3.404814 8 H 3.877049 3.415207 2.162104 1.091354 2.157203 9 H 3.406266 3.900990 3.420185 2.159812 1.087774 10 H 2.159570 3.421323 3.895320 3.404096 2.159346 11 C 2.482599 1.490290 2.540748 3.815896 4.302348 12 H 2.941949 2.130538 3.096256 4.319963 4.768607 13 H 2.636063 2.149547 3.392313 4.539920 4.791935 14 C 3.834462 2.565797 1.506227 2.478463 3.780663 15 H 4.403071 3.216572 2.166752 2.859200 4.157347 16 H 4.523784 3.354592 2.176248 2.744798 4.093046 17 O 4.302754 2.901202 2.473594 3.733690 4.901536 18 S 4.052164 2.777140 3.073736 4.454985 5.343938 19 O 4.337634 3.224129 3.390362 4.580954 5.428346 6 7 8 9 10 6 C 0.000000 7 H 2.153557 0.000000 8 H 3.405583 4.966509 0.000000 9 H 2.160360 4.302937 2.486462 0.000000 10 H 1.088465 2.480847 4.304721 2.487598 0.000000 11 C 3.778848 2.671198 4.698788 5.389899 4.641613 12 H 4.207760 3.009812 5.186011 5.830556 5.007300 13 H 4.010726 2.414352 5.490281 5.857669 4.700494 14 C 4.310380 4.722583 2.648844 4.638184 5.398618 15 H 4.784996 5.288582 2.815817 4.922010 5.848569 16 H 4.820546 5.460543 2.600212 4.806025 5.886249 17 O 5.129002 4.958252 4.049232 5.855905 6.194275 18 S 5.178482 4.395110 5.036276 6.393091 6.147285 19 O 5.324568 4.703319 5.088677 6.413118 6.256138 11 12 13 14 15 11 C 0.000000 12 H 1.108946 0.000000 13 H 1.106433 1.772484 0.000000 14 C 3.044144 3.523725 4.019132 0.000000 15 H 3.682280 4.362303 4.499522 1.115527 0.000000 16 H 3.892988 4.136436 4.940610 1.111482 1.820019 17 O 2.627538 2.917695 3.612494 1.431133 2.061994 18 S 1.822849 2.404840 2.419530 2.660243 2.978876 19 O 2.652098 3.564477 2.886850 3.032377 2.825256 16 17 18 19 16 H 0.000000 17 O 1.992641 0.000000 18 S 3.549704 1.689628 0.000000 19 O 4.074748 2.579145 1.458159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1486061 0.7404240 0.6191623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4268209552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000100 -0.000150 -0.000463 Rot= 1.000000 0.000158 0.000012 0.000009 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) = -0.778048395586E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003582980 -0.001678983 -0.000551044 2 6 0.001454639 0.000309190 -0.000324573 3 6 0.001102079 0.001282639 -0.001472631 4 6 -0.001427434 -0.001183765 -0.001454588 5 6 0.001686546 0.000994710 0.000715242 6 6 0.001511437 0.000457798 0.000653273 7 1 -0.000396409 0.000798071 0.000412557 8 1 -0.000673272 -0.000298252 0.001517683 9 1 0.000103828 0.000068824 -0.000556108 10 1 0.000248664 -0.000379321 -0.000103672 11 6 -0.000560085 0.000192279 0.000744981 12 1 0.000654862 -0.000016152 0.000434356 13 1 0.000514793 -0.000633055 -0.000073897 14 6 0.001423239 0.000443255 -0.000050194 15 1 -0.000837515 0.000220986 0.001653324 16 1 0.000756671 -0.000459489 -0.000204296 17 8 -0.002577816 0.000263587 -0.001573427 18 16 0.000131290 0.000989952 0.005803425 19 8 0.000467463 -0.001372275 -0.005570409 ------------------------------------------------------------------- Cartesian Forces: Max 0.005803425 RMS 0.001487990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 86 Step number 1 out of a maximum of 20 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24626 NET REACTION COORDINATE UP TO THIS POINT = 21.34099 # 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 -1.695802 -1.365531 0.696164 2 6 0 -0.572604 -0.539682 0.493427 3 6 0 -0.743013 0.707435 -0.129854 4 6 0 -2.027700 1.109531 -0.538644 5 6 0 -3.132159 0.283582 -0.336965 6 6 0 -2.964016 -0.960504 0.282466 7 1 0 -1.572289 -2.333367 1.179911 8 1 0 -2.161431 2.076745 -1.022473 9 1 0 -4.119199 0.602952 -0.662235 10 1 0 -3.821260 -1.610853 0.438276 11 6 0 0.750895 -1.029732 0.973640 12 1 0 0.859821 -0.816029 2.057501 13 1 0 0.827222 -2.129103 0.868108 14 6 0 0.391753 1.646861 -0.440568 15 1 0 0.588531 1.665825 -1.534510 16 1 0 0.185596 2.678361 -0.085271 17 8 0 1.619314 1.334399 0.217647 18 16 0 2.164779 -0.261992 0.116149 19 8 0 2.130900 -0.708116 -1.277893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408795 0.000000 3 C 2.426377 1.404571 0.000000 4 C 2.785829 2.429481 1.406844 0.000000 5 C 2.418688 2.814007 2.435275 1.393806 0.000000 6 C 1.394116 2.437303 2.808003 2.415771 1.399898 7 H 1.089023 2.165164 3.413160 3.874839 3.403311 8 H 3.875537 3.415848 2.164183 1.089714 2.151202 9 H 3.404854 3.901219 3.419500 2.155520 1.087220 10 H 2.155055 3.421143 3.895233 3.401723 2.159801 11 C 2.485173 1.490773 2.543071 3.818906 4.303555 12 H 2.947270 2.138816 3.110393 4.334227 4.783149 13 H 2.641639 2.150850 3.392273 4.540736 4.790610 14 C 3.837259 2.565795 1.505576 2.480342 3.779844 15 H 4.402636 3.213257 2.159763 2.854098 4.145871 16 H 4.528064 3.356421 2.179186 2.750537 4.099490 17 O 4.302162 2.897022 2.468690 3.731387 4.897785 18 S 4.056884 2.777178 3.074990 4.459452 5.344204 19 O 4.355771 3.236491 3.403109 4.598291 5.437701 6 7 8 9 10 6 C 0.000000 7 H 2.151061 0.000000 8 H 3.401748 4.964541 0.000000 9 H 2.161320 4.301421 2.476831 0.000000 10 H 1.087244 2.475868 4.299674 2.490146 0.000000 11 C 3.779296 2.671927 4.702798 5.390692 4.639927 12 H 4.218216 2.997938 5.194453 5.848172 5.016588 13 H 4.010247 2.428291 5.495043 5.854328 4.696991 14 C 4.310721 4.725000 2.653707 4.635468 5.397643 15 H 4.776985 5.294408 2.827247 4.904414 5.837359 16 H 4.826657 5.459694 2.597850 4.813675 5.892907 17 O 5.126177 4.956287 4.047592 5.851473 6.190560 18 S 5.178814 4.403165 5.047994 6.390805 6.144580 19 O 5.334471 4.732425 5.122967 6.415736 6.260062 11 12 13 14 15 11 C 0.000000 12 H 1.110084 0.000000 13 H 1.107059 1.771971 0.000000 14 C 3.048462 3.539105 4.019972 0.000000 15 H 3.685540 4.374441 4.497891 1.111661 0.000000 16 H 3.897539 4.154132 4.942907 1.110284 1.813252 17 O 2.629599 2.930227 3.611973 1.427510 2.059711 18 S 1.823124 2.403896 2.416734 2.664072 2.987593 19 O 2.660310 3.571013 2.885151 3.044940 2.842595 16 17 18 19 16 H 0.000000 17 O 1.988352 0.000000 18 S 3.550129 1.690059 0.000000 19 O 4.083477 2.582678 1.464079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1444487 0.7392538 0.6182238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2876666021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000127 0.000081 0.000320 Rot= 1.000000 -0.000161 -0.000027 -0.000001 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) = -0.779763186935E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473187 0.000206918 0.000024391 2 6 -0.000095123 -0.000304968 0.000043549 3 6 -0.000405512 0.000343775 -0.000401832 4 6 0.000499709 -0.000322245 0.000153022 5 6 0.000736018 0.000119531 0.000183217 6 6 0.001126205 0.000174615 0.000149163 7 1 -0.000011462 0.000067230 -0.000185318 8 1 -0.000002661 -0.000033558 -0.000073864 9 1 -0.000506316 0.000134749 -0.000059284 10 1 -0.000595744 -0.000456157 0.000183433 11 6 -0.000131301 0.000121469 0.000254764 12 1 -0.000071742 0.000162903 -0.000378429 13 1 0.000103754 -0.000518007 -0.000032852 14 6 -0.000151035 -0.000092930 0.000050651 15 1 -0.000053534 0.000253617 -0.000384078 16 1 0.000174811 0.000067211 0.000278662 17 8 -0.000070745 -0.000253167 -0.000352328 18 16 -0.000261148 0.000209176 0.000645321 19 8 0.000189013 0.000119838 -0.000098188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126205 RMS 0.000316727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 87 Step number 1 out of a maximum of 20 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.20790 NET REACTION COORDINATE UP TO THIS POINT = 21.54889 # 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 -1.692330 -1.368611 0.690670 2 6 0 -0.571182 -0.538215 0.496140 3 6 0 -0.741428 0.709807 -0.126829 4 6 0 -2.024862 1.108759 -0.540376 5 6 0 -3.129741 0.281803 -0.338562 6 6 0 -2.960002 -0.963932 0.276684 7 1 0 -1.566132 -2.341100 1.163157 8 1 0 -2.160858 2.073427 -1.027557 9 1 0 -4.118698 0.601508 -0.661571 10 1 0 -3.819552 -1.615739 0.432831 11 6 0 0.751209 -1.019531 0.985921 12 1 0 0.858795 -0.778594 2.062145 13 1 0 0.830116 -2.120847 0.904003 14 6 0 0.391253 1.652484 -0.431583 15 1 0 0.582015 1.683558 -1.525031 16 1 0 0.187521 2.680728 -0.065193 17 8 0 1.621830 1.332928 0.215546 18 16 0 2.162051 -0.264200 0.112913 19 8 0 2.121771 -0.713239 -1.281363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408678 0.000000 3 C 2.427415 1.405216 0.000000 4 C 2.786290 2.429007 1.406196 0.000000 5 C 2.418539 2.813429 2.435582 1.394756 0.000000 6 C 1.393607 2.436361 2.808255 2.416221 1.399712 7 H 1.088534 2.164540 3.413537 3.874788 3.402888 8 H 3.875492 3.416049 2.164613 1.089231 2.150201 9 H 3.405464 3.901811 3.421057 2.157809 1.088385 10 H 2.156994 3.423006 3.898234 3.404545 2.161376 11 C 2.485943 1.490057 2.541021 3.816513 4.302266 12 H 2.955894 2.134242 3.093163 4.318646 4.774543 13 H 2.640853 2.152839 3.397789 4.546151 4.795535 14 C 3.837679 2.566342 1.504819 2.478928 3.779526 15 H 4.404283 3.217339 2.157466 2.845303 4.141227 16 H 4.527948 3.354447 2.179741 2.755272 4.102901 17 O 4.302060 2.896414 2.467892 3.730956 4.897891 18 S 4.050899 2.773538 3.071865 4.454441 5.339008 19 O 4.343477 3.231431 3.399399 4.589477 5.427463 6 7 8 9 10 6 C 0.000000 7 H 2.150650 0.000000 8 H 3.400768 4.963967 0.000000 9 H 2.161829 4.301647 2.476616 0.000000 10 H 1.089981 2.477382 4.300458 2.490660 0.000000 11 C 3.778782 2.673579 4.701129 5.390546 4.642545 12 H 4.219648 3.021569 5.176735 5.839413 5.024182 13 H 4.012103 2.420264 5.501707 5.861143 4.700696 14 C 4.310242 4.724750 2.654364 4.636496 5.399941 15 H 4.775067 5.295164 2.814752 4.900316 5.838867 16 H 4.827766 5.459203 2.609567 4.818956 5.896124 17 O 5.125670 4.955760 4.049984 5.853031 6.192777 18 S 5.172221 4.394983 5.045067 6.387259 6.140731 19 O 5.321162 4.714471 5.115743 6.407507 6.249182 11 12 13 14 15 11 C 0.000000 12 H 1.108099 0.000000 13 H 1.107174 1.773065 0.000000 14 C 3.046071 3.513889 4.026713 0.000000 15 H 3.693264 4.359660 4.520537 1.110399 0.000000 16 H 3.887737 4.116198 4.940384 1.110420 1.811381 17 O 2.624029 2.907005 3.609620 1.426608 2.057611 18 S 1.822950 2.400538 2.418061 2.665685 2.995518 19 O 2.666989 3.574692 2.902681 3.051797 2.859171 16 17 18 19 16 H 0.000000 17 O 1.988120 0.000000 18 S 3.550083 1.689139 0.000000 19 O 4.091382 2.584082 1.465355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1398369 0.7405454 0.6195478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3406960974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000067 0.000528 0.000474 Rot= 1.000000 0.000049 0.000062 -0.000075 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) = -0.779714165699E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163177 0.000175182 -0.000378898 2 6 -0.000526200 -0.000026192 -0.000298499 3 6 -0.000842681 -0.000186825 -0.000069852 4 6 -0.000727780 -0.000782522 0.000300399 5 6 0.000812668 0.000321039 -0.000090887 6 6 -0.000556814 -0.000123005 0.000446356 7 1 -0.000055455 -0.000020548 0.000237877 8 1 0.000135481 0.000257806 -0.000065288 9 1 0.000149275 0.000003661 0.000020763 10 1 0.000525485 0.000237139 -0.000164319 11 6 0.000024306 -0.000283697 -0.000865393 12 1 0.000191517 0.000037228 0.000781700 13 1 0.000018192 -0.000285190 0.000070014 14 6 -0.000234936 0.000075309 0.000081391 15 1 0.000120449 0.000302952 -0.001084866 16 1 0.000096062 -0.000006419 0.000405639 17 8 0.000548356 0.000196531 -0.000034749 18 16 0.000283812 -0.000299693 -0.000682331 19 8 -0.000124914 0.000407242 0.001390943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390943 RMS 0.000430421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 88 Step number 1 out of a maximum of 20 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21898 NET REACTION COORDINATE UP TO THIS POINT = 21.76787 # 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 -1.688897 -1.370090 0.687212 2 6 0 -0.570139 -0.536006 0.498572 3 6 0 -0.741767 0.712776 -0.122623 4 6 0 -2.026263 1.110129 -0.536073 5 6 0 -3.126451 0.278197 -0.344542 6 6 0 -2.957006 -0.969419 0.268398 7 1 0 -1.562543 -2.340109 1.165579 8 1 0 -2.160957 2.079922 -1.016158 9 1 0 -4.114278 0.594552 -0.674683 10 1 0 -3.808262 -1.627980 0.407549 11 6 0 0.752864 -1.013104 0.993489 12 1 0 0.863370 -0.756112 2.069230 13 1 0 0.830901 -2.114725 0.933100 14 6 0 0.391721 1.657627 -0.425158 15 1 0 0.578746 1.698466 -1.523446 16 1 0 0.188713 2.679015 -0.044964 17 8 0 1.628668 1.334601 0.211600 18 16 0 2.162404 -0.265511 0.109493 19 8 0 2.104449 -0.719847 -1.278097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408154 0.000000 3 C 2.427183 1.405274 0.000000 4 C 2.785987 2.429104 1.406684 0.000000 5 C 2.418249 2.812205 2.434097 1.392554 0.000000 6 C 1.394290 2.436792 2.808907 2.416190 1.400340 7 H 1.088916 2.164382 3.413685 3.874893 3.403205 8 H 3.876453 3.415872 2.163699 1.090469 2.151617 9 H 3.405444 3.900718 3.419441 2.155189 1.088519 10 H 2.153236 3.418498 3.894048 3.400468 2.159634 11 C 2.486652 1.490940 2.541316 3.817227 4.301961 12 H 2.966649 2.137841 3.088416 4.315140 4.776480 13 H 2.639001 2.155014 3.403322 4.552092 4.797821 14 C 3.838412 2.567193 1.506342 2.481673 3.779796 15 H 4.409677 3.225114 2.162786 2.847300 4.139500 16 H 4.522914 3.347783 2.176676 2.758389 4.104142 17 O 4.306715 2.901083 2.473324 3.737368 4.902697 18 S 4.048008 2.773327 3.073293 4.455791 5.336080 19 O 4.321426 3.216174 3.389465 4.578449 5.406471 6 7 8 9 10 6 C 0.000000 7 H 2.151338 0.000000 8 H 3.403271 4.965355 0.000000 9 H 2.162102 4.302342 2.477577 0.000000 10 H 1.085220 2.474872 4.299894 2.490887 0.000000 11 C 3.780317 2.674260 4.700621 5.390401 4.639533 12 H 4.228920 3.034911 5.168100 5.842116 5.034429 13 H 4.012704 2.415247 5.508710 5.863441 4.694141 14 C 4.312350 4.725620 2.654012 4.636423 5.397080 15 H 4.778060 5.303401 2.812262 4.895252 5.834365 16 H 4.827505 5.451965 2.612102 4.822578 5.893282 17 O 5.132265 4.959577 4.052672 5.857866 6.194795 18 S 5.170019 4.392551 5.045750 6.383680 6.131395 19 O 5.298326 4.695065 5.108914 6.384694 6.215002 11 12 13 14 15 11 C 0.000000 12 H 1.111519 0.000000 13 H 1.106032 1.771348 0.000000 14 C 3.045617 3.502936 4.033409 0.000000 15 H 3.703767 4.360423 4.542976 1.114846 0.000000 16 H 3.876647 4.089631 4.934467 1.108600 1.816455 17 O 2.624900 2.899578 3.613150 1.428231 2.060369 18 S 1.824047 2.401822 2.422978 2.668263 3.005274 19 O 2.659490 3.570181 2.908093 3.051774 2.869879 16 17 18 19 16 H 0.000000 17 O 1.986642 0.000000 18 S 3.548176 1.689870 0.000000 19 O 4.091812 2.581923 1.461228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1356866 0.7418509 0.6204749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3817288777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000242 0.000335 0.000374 Rot= 1.000000 -0.000021 0.000096 -0.000077 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) = -0.779442952879E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000720816 0.000193152 0.000306861 2 6 0.000590185 0.000110843 -0.000114625 3 6 0.000329218 -0.000111686 -0.000178233 4 6 0.001487289 0.000726772 -0.000184489 5 6 -0.000902505 -0.000557965 0.000228310 6 6 0.002173320 0.000707681 -0.000743270 7 1 -0.000036489 -0.000012942 -0.000177030 8 1 -0.000084674 -0.000353893 0.000028509 9 1 -0.000008374 -0.000041239 0.000163201 10 1 -0.001496318 -0.000799882 0.000553584 11 6 -0.000135048 0.001040811 0.001217384 12 1 -0.000193675 -0.000158824 -0.000738093 13 1 0.000135103 -0.000429130 -0.000419454 14 6 0.000138300 -0.001043431 -0.001014221 15 1 -0.000398466 0.000180758 0.001217627 16 1 0.000049254 0.000885704 0.000279107 17 8 -0.000543223 -0.000176204 -0.000514484 18 16 -0.000757886 0.000451421 0.002443613 19 8 0.000374808 -0.000611946 -0.002354297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443613 RMS 0.000793931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 89 Step number 1 out of a maximum of 20 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23685 NET REACTION COORDINATE UP TO THIS POINT = 22.00472 # 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 -1.686965 -1.371619 0.684624 2 6 0 -0.568628 -0.534335 0.501657 3 6 0 -0.740446 0.713946 -0.118909 4 6 0 -2.023075 1.110475 -0.536469 5 6 0 -3.125420 0.276635 -0.346031 6 6 0 -2.951237 -0.972363 0.260223 7 1 0 -1.559261 -2.344752 1.156092 8 1 0 -2.160889 2.080176 -1.013579 9 1 0 -4.111790 0.589318 -0.679644 10 1 0 -3.809711 -1.634180 0.401840 11 6 0 0.752886 -1.001893 1.007031 12 1 0 0.863621 -0.717295 2.074360 13 1 0 0.834190 -2.107342 0.968059 14 6 0 0.389700 1.662751 -0.415067 15 1 0 0.564128 1.723499 -1.506398 16 1 0 0.190212 2.684290 -0.019694 17 8 0 1.629312 1.332082 0.206849 18 16 0 2.158122 -0.268393 0.107184 19 8 0 2.103125 -0.725510 -1.286158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408971 0.000000 3 C 2.427168 1.404574 0.000000 4 C 2.786545 2.428687 1.405962 0.000000 5 C 2.418294 2.813082 2.435349 1.395249 0.000000 6 C 1.392087 2.434540 2.806239 2.415454 1.399243 7 H 1.088843 2.165005 3.413461 3.875369 3.403073 8 H 3.876002 3.415685 2.164412 1.089471 2.151441 9 H 3.403862 3.900264 3.419929 2.157506 1.087195 10 H 2.157535 3.424067 3.899392 3.406703 2.163049 11 C 2.488677 1.490105 2.538087 3.814505 4.301938 12 H 2.977414 2.134996 3.071141 4.300021 4.770602 13 H 2.641561 2.158653 3.408907 4.558719 4.805070 14 C 3.837872 2.566313 1.505049 2.478151 3.779174 15 H 4.409961 3.226955 2.155514 2.830226 4.129483 16 H 4.524407 3.347714 2.181335 2.764523 4.110561 17 O 4.305341 2.898511 2.470621 3.733840 4.901747 18 S 4.041687 2.767942 3.068844 4.449491 5.330879 19 O 4.320442 3.220419 3.394172 4.578035 5.406091 6 7 8 9 10 6 C 0.000000 7 H 2.150263 0.000000 8 H 3.400767 4.964818 0.000000 9 H 2.160806 4.300477 2.477939 0.000000 10 H 1.093176 2.477566 4.303309 2.490944 0.000000 11 C 3.778772 2.677968 4.698095 5.389053 4.645786 12 H 4.231938 3.059770 5.148677 5.834937 5.047577 13 H 4.014806 2.412535 5.516584 5.869380 4.702159 14 C 4.308330 4.725153 2.652916 4.635264 5.401125 15 H 4.769320 5.305497 2.792097 4.882017 5.834882 16 H 4.828889 5.452925 2.623059 4.830286 5.901378 17 O 5.127841 4.958545 4.051508 5.856434 6.198363 18 S 5.159898 4.385249 5.042394 6.377034 6.129211 19 O 5.291390 4.690373 5.111554 6.381364 6.215838 11 12 13 14 15 11 C 0.000000 12 H 1.110157 0.000000 13 H 1.109120 1.776794 0.000000 14 C 3.042137 3.476560 4.040324 0.000000 15 H 3.712239 4.343846 4.568503 1.106851 0.000000 16 H 3.867649 4.050842 4.934582 1.113399 1.809205 17 O 2.618369 2.876426 3.611274 1.425749 2.055005 18 S 1.822755 2.397295 2.423971 2.670090 3.018626 19 O 2.675491 3.581832 2.932772 3.065684 2.900804 16 17 18 19 16 H 0.000000 17 O 1.987661 0.000000 18 S 3.550648 1.688518 0.000000 19 O 4.109733 2.585973 1.467441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1297026 0.7426573 0.6216540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3747543266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000055 0.000662 0.000700 Rot= 1.000000 -0.000008 0.000056 -0.000084 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) = -0.779062519777E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001650269 -0.000200854 -0.000118469 2 6 -0.000350978 -0.000791987 0.000514137 3 6 -0.000480001 0.000427788 -0.000068039 4 6 -0.001413966 -0.000703443 0.000549519 5 6 0.001839594 0.000548689 -0.001053265 6 6 -0.003021256 -0.001285369 0.000666839 7 1 -0.000032153 0.000080283 0.000106345 8 1 0.000092103 -0.000009220 -0.000240168 9 1 -0.000424575 0.000349973 0.000184208 10 1 0.001599346 0.001221212 -0.000245603 11 6 0.000042007 -0.000846709 -0.000494690 12 1 -0.000054851 -0.000449363 0.000056450 13 1 -0.000158500 0.001151385 -0.000061264 14 6 -0.001111903 0.001365207 0.001807584 15 1 0.000554414 0.000202571 -0.002597835 16 1 0.000154266 -0.001117944 0.000058846 17 8 0.000937635 0.000255704 0.000198744 18 16 0.000557673 -0.001070666 -0.002960395 19 8 -0.000379123 0.000872743 0.003697057 ------------------------------------------------------------------- Cartesian Forces: Max 0.003697057 RMS 0.001112955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 90 Step number 1 out of a maximum of 20 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23387 NET REACTION COORDINATE UP TO THIS POINT = 22.23859 # 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 -1.683887 -1.375895 0.676904 2 6 0 -0.568022 -0.535246 0.500232 3 6 0 -0.740984 0.715722 -0.117848 4 6 0 -2.024589 1.110389 -0.535890 5 6 0 -3.122817 0.275390 -0.349735 6 6 0 -2.955305 -0.974673 0.260608 7 1 0 -1.555462 -2.353517 1.139448 8 1 0 -2.161114 2.076585 -1.019776 9 1 0 -4.112815 0.592839 -0.676921 10 1 0 -3.805168 -1.635589 0.391782 11 6 0 0.754326 -0.991947 1.012960 12 1 0 0.860998 -0.677637 2.076499 13 1 0 0.838959 -2.092409 1.011435 14 6 0 0.387433 1.668487 -0.405468 15 1 0 0.562868 1.741855 -1.503934 16 1 0 0.185994 2.676879 0.008081 17 8 0 1.633775 1.332446 0.206275 18 16 0 2.160447 -0.269693 0.101763 19 8 0 2.094273 -0.733235 -1.281149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408211 0.000000 3 C 2.428077 1.406008 0.000000 4 C 2.787213 2.429661 1.406472 0.000000 5 C 2.418936 2.811859 2.433268 1.392114 0.000000 6 C 1.396706 2.439187 2.811385 2.418290 1.401156 7 H 1.089121 2.165582 3.415318 3.876272 3.403736 8 H 3.876349 3.416142 2.163837 1.089183 2.148983 9 H 3.407117 3.901771 3.420074 2.156023 1.089918 10 H 2.156055 3.420765 3.895845 3.401680 2.160391 11 C 2.491030 1.489990 2.535905 3.813282 4.300618 12 H 2.987117 2.132368 3.053352 4.283483 4.760846 13 H 2.643871 2.160019 3.414250 4.566404 4.811957 14 C 3.837989 2.567027 1.504597 2.479181 3.776993 15 H 4.418634 3.237404 2.161993 2.833866 4.131219 16 H 4.513176 3.335941 2.172851 2.763417 4.104073 17 O 4.308536 2.902171 2.474850 3.739485 4.904251 18 S 4.041456 2.770169 3.072063 4.452612 5.330463 19 O 4.303658 3.209413 3.389901 4.573772 5.394709 6 7 8 9 10 6 C 0.000000 7 H 2.152471 0.000000 8 H 3.402984 4.965366 0.000000 9 H 2.162379 4.303518 2.475518 0.000000 10 H 1.084566 2.477016 4.298330 2.490514 0.000000 11 C 3.785194 2.684211 4.695497 5.390390 4.646410 12 H 4.236728 3.086409 5.128920 5.825311 5.052629 13 H 4.026105 2.412015 5.523293 5.880576 4.707502 14 C 4.313218 4.726322 2.653113 4.634969 5.397262 15 H 4.782330 5.314778 2.786849 4.885305 5.837860 16 H 4.823418 5.442200 2.631684 4.826200 5.888462 17 O 5.136673 4.962697 4.056861 5.860917 6.198850 18 S 5.166541 4.384870 5.043684 6.379978 6.126854 19 O 5.285219 4.669600 5.106047 6.375853 6.198092 11 12 13 14 15 11 C 0.000000 12 H 1.114130 0.000000 13 H 1.103713 1.770997 0.000000 14 C 3.037179 3.448003 4.044234 0.000000 15 H 3.720899 4.331550 4.594006 1.114804 0.000000 16 H 3.846176 3.998345 4.917234 1.108357 1.817277 17 O 2.612848 2.852254 3.606889 1.428468 2.058950 18 S 1.824584 2.398868 2.428194 2.675332 3.029331 19 O 2.669331 3.577410 2.946032 3.073823 2.919059 16 17 18 19 16 H 0.000000 17 O 1.985661 0.000000 18 S 3.548172 1.689720 0.000000 19 O 4.114915 2.586799 1.460033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1284407 0.7425663 0.6217019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3724452535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000043 0.000600 0.000499 Rot= 1.000000 0.000061 0.000076 -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) = -0.778547086291E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002075516 0.000559548 -0.000443521 2 6 -0.000355106 0.000270118 -0.000195264 3 6 -0.000628142 -0.000821268 0.000258989 4 6 0.001674538 -0.000079219 -0.000528400 5 6 -0.002334406 -0.001461894 0.001294732 6 6 0.004849545 0.001183396 -0.001540700 7 1 0.000028355 0.000381731 0.000121165 8 1 -0.000001298 0.000404389 -0.000004581 9 1 0.000647913 -0.000240731 0.000112572 10 1 -0.001494547 -0.000854101 0.000768364 11 6 -0.000031745 0.001747067 0.002230067 12 1 0.000022459 -0.000740785 -0.001288332 13 1 -0.000013933 -0.000930554 -0.000824915 14 6 0.001169602 -0.000897935 -0.001181232 15 1 -0.000324527 0.000174368 0.001282885 16 1 0.000084839 0.001252397 0.000232927 17 8 -0.000288267 0.000190642 -0.000818398 18 16 -0.000727651 0.000662341 0.002955980 19 8 -0.000202114 -0.000799509 -0.002432338 ------------------------------------------------------------------- Cartesian Forces: Max 0.004849545 RMS 0.001228742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 91 Step number 1 out of a maximum of 20 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22761 NET REACTION COORDINATE UP TO THIS POINT = 22.46620 # 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 -1.680257 -1.375913 0.675179 2 6 0 -0.567392 -0.532288 0.504337 3 6 0 -0.740016 0.717751 -0.114209 4 6 0 -2.022011 1.110449 -0.534672 5 6 0 -3.122956 0.272988 -0.348434 6 6 0 -2.943814 -0.979137 0.247764 7 1 0 -1.549867 -2.351535 1.140041 8 1 0 -2.160308 2.080494 -1.012670 9 1 0 -4.111219 0.587712 -0.677194 10 1 0 -3.798679 -1.644677 0.381273 11 6 0 0.753588 -0.987649 1.022092 12 1 0 0.866372 -0.666415 2.078090 13 1 0 0.837349 -2.092528 1.020830 14 6 0 0.389760 1.671718 -0.402731 15 1 0 0.557983 1.755215 -1.497931 16 1 0 0.190697 2.680992 0.018773 17 8 0 1.637493 1.332337 0.199637 18 16 0 2.156139 -0.271492 0.102783 19 8 0 2.082463 -0.735077 -1.283773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406897 0.000000 3 C 2.427059 1.405346 0.000000 4 C 2.786133 2.427765 1.405174 0.000000 5 C 2.418272 2.811867 2.435380 1.395745 0.000000 6 C 1.391651 2.431643 2.804849 2.414187 1.398343 7 H 1.088547 2.163108 3.413139 3.874651 3.402688 8 H 3.876343 3.415454 2.163684 1.090227 2.152900 9 H 3.405042 3.899888 3.420361 2.158322 1.088025 10 H 2.155534 3.419616 3.896407 3.403854 2.160212 11 C 2.488915 1.490104 2.535827 3.811756 4.300597 12 H 2.992802 2.133159 3.050012 4.280950 4.762902 13 H 2.640332 2.162039 3.416733 4.566683 4.811920 14 C 3.838609 2.568376 1.506550 2.479733 3.781345 15 H 4.419964 3.241637 2.162364 2.828420 4.131301 16 H 4.515508 3.337011 2.176746 2.769293 4.112617 17 O 4.309085 2.903650 2.475634 3.739039 4.907593 18 S 4.033028 2.765299 3.068127 4.446690 5.326246 19 O 4.290247 3.203153 3.383043 4.562217 5.383998 6 7 8 9 10 6 C 0.000000 7 H 2.150051 0.000000 8 H 3.400576 4.964845 0.000000 9 H 2.161804 4.301399 2.479314 0.000000 10 H 1.091587 2.476395 4.301655 2.490300 0.000000 11 C 3.777623 2.679553 4.695162 5.388477 4.643864 12 H 4.238562 3.091565 5.124363 5.825876 5.059534 13 H 4.016773 2.404183 5.525866 5.878376 4.701315 14 C 4.308468 4.725343 2.653671 4.637803 5.399645 15 H 4.773543 5.316702 2.780358 4.882430 5.837052 16 H 4.824328 5.441795 2.636607 4.834529 5.895586 17 O 5.131627 4.961303 4.056195 5.862677 6.200610 18 S 5.150854 4.374582 5.040614 6.373882 6.117438 19 O 5.260098 4.656354 5.099220 6.362343 6.179610 11 12 13 14 15 11 C 0.000000 12 H 1.109524 0.000000 13 H 1.108051 1.775512 0.000000 14 C 3.038869 3.442165 4.049249 0.000000 15 H 3.729889 4.329817 4.607313 1.111185 0.000000 16 H 3.844791 3.987788 4.920241 1.111722 1.814484 17 O 2.615349 2.849249 3.611688 1.426486 2.055700 18 S 1.823501 2.391924 2.428619 2.674267 3.037092 19 O 2.673334 3.575712 2.950284 3.071505 2.927705 16 17 18 19 16 H 0.000000 17 O 1.986152 0.000000 18 S 3.547841 1.688384 0.000000 19 O 4.116422 2.583158 1.463857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1244330 0.7448442 0.6234100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4797381823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000191 0.000226 0.000264 Rot= 1.000000 -0.000082 0.000013 -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) = -0.778969062886E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001582025 -0.000933603 0.000168179 2 6 0.001216044 0.000008348 0.000395980 3 6 0.000588341 0.000430884 -0.000480043 4 6 -0.001448652 -0.000049026 0.000119227 5 6 0.001801578 0.001300857 -0.001446956 6 6 -0.003828780 -0.001124257 0.000686914 7 1 -0.000083214 -0.000138456 0.000209746 8 1 -0.000024251 -0.000280088 0.000050546 9 1 0.000010474 0.000062415 0.000152073 10 1 0.000886897 0.000612186 -0.000104676 11 6 0.000247903 -0.000123635 -0.000280127 12 1 -0.000217157 -0.000604023 0.000760083 13 1 -0.000182827 0.001070992 -0.000423840 14 6 -0.001064873 0.000252817 0.000587704 15 1 -0.000103794 -0.000015161 -0.000329518 16 1 0.000194244 -0.000165120 -0.000107148 17 8 0.000425117 0.000259724 0.000124519 18 16 0.000119227 -0.000432656 -0.000883315 19 8 -0.000118302 -0.000132199 0.000800652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003828780 RMS 0.000825643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 92 Step number 1 out of a maximum of 20 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.20079 NET REACTION COORDINATE UP TO THIS POINT = 22.66699 # 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 -1.676663 -1.375416 0.676702 2 6 0 -0.563716 -0.528639 0.507834 3 6 0 -0.738247 0.721677 -0.110776 4 6 0 -2.022389 1.113454 -0.529803 5 6 0 -3.114134 0.268490 -0.361185 6 6 0 -2.944628 -0.984965 0.243701 7 1 0 -1.544324 -2.343670 1.155543 8 1 0 -2.163050 2.091809 -0.990113 9 1 0 -4.103875 0.576656 -0.697099 10 1 0 -3.789138 -1.658288 0.360283 11 6 0 0.755850 -0.985205 1.027556 12 1 0 0.876100 -0.666290 2.087177 13 1 0 0.836120 -2.089101 1.026683 14 6 0 0.387016 1.679473 -0.394810 15 1 0 0.545144 1.774781 -1.490384 16 1 0 0.195190 2.686039 0.036234 17 8 0 1.639879 1.333321 0.195371 18 16 0 2.153438 -0.272559 0.099220 19 8 0 2.072081 -0.743570 -1.282147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408616 0.000000 3 C 2.428692 1.405855 0.000000 4 C 2.787410 2.429174 1.406448 0.000000 5 C 2.417842 2.809847 2.431650 1.390792 0.000000 6 C 1.395592 2.438594 2.811832 2.419131 1.402059 7 H 1.088263 2.162280 3.413162 3.875647 3.404136 8 H 3.877692 3.415912 2.163460 1.090343 2.150489 9 H 3.404302 3.899521 3.419394 2.156089 1.089675 10 H 2.154690 3.420705 3.897956 3.405320 2.165321 11 C 2.488470 1.489906 2.538025 3.814230 4.298503 12 H 3.001483 2.141575 3.059995 4.291540 4.773915 13 H 2.635510 2.159581 3.416565 4.566189 4.805093 14 C 3.839174 2.567960 1.504748 2.478676 3.774925 15 H 4.422265 3.244717 2.158574 2.819982 4.115133 16 H 4.517683 3.336540 2.179825 2.776884 4.117538 17 O 4.309105 2.901786 2.474534 3.739843 4.903495 18 S 4.027338 2.759614 3.065036 4.444574 5.315264 19 O 4.276610 3.193376 3.378905 4.558426 5.363699 6 7 8 9 10 6 C 0.000000 7 H 2.153691 0.000000 8 H 3.405833 4.965896 0.000000 9 H 2.160467 4.302544 2.479585 0.000000 10 H 1.086347 2.478180 4.304759 2.492407 0.000000 11 C 3.782588 2.674436 4.696699 5.388021 4.642759 12 H 4.254165 3.088689 5.129645 5.839286 5.072541 13 H 4.015749 2.397483 5.526527 5.872073 4.692835 14 C 4.313558 4.724336 2.650895 4.634187 5.399174 15 H 4.775119 5.322447 2.772200 4.866023 5.830688 16 H 4.835057 5.438450 2.639658 4.844506 5.903648 17 O 5.137557 4.957958 4.054990 5.861719 6.200899 18 S 5.149629 4.367925 5.040729 6.364688 6.107586 19 O 5.249176 4.645539 5.104997 6.342532 6.155336 11 12 13 14 15 11 C 0.000000 12 H 1.113087 0.000000 13 H 1.106811 1.775003 0.000000 14 C 3.042971 3.449938 4.052714 0.000000 15 H 3.741917 4.343651 4.620593 1.111023 0.000000 16 H 3.843839 3.988499 4.918714 1.111652 1.812021 17 O 2.617175 2.856700 3.612490 1.427515 2.057936 18 S 1.822889 2.395536 2.428032 2.678571 3.050418 19 O 2.669378 3.576127 2.944274 3.081875 2.952455 16 17 18 19 16 H 0.000000 17 O 1.985521 0.000000 18 S 3.548522 1.688739 0.000000 19 O 4.125902 2.585215 1.461727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1162557 0.7465734 0.6244203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4751282749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000212 0.000260 0.000401 Rot= 1.000000 -0.000174 0.000044 -0.000069 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) = -0.778626952603E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001522784 0.001117771 0.000052889 2 6 -0.000502929 0.000361571 0.000343955 3 6 -0.000019152 -0.000640929 0.001013167 4 6 0.001831084 0.001115069 -0.000236076 5 6 -0.003463896 -0.002685584 0.001295698 6 6 0.004183966 0.000926200 -0.001480442 7 1 -0.000284062 -0.000407121 -0.000280289 8 1 -0.000037967 -0.000460325 -0.000489525 9 1 0.000525605 0.000108244 0.000089825 10 1 -0.001079011 0.000118134 0.000578517 11 6 0.000283092 0.000784135 0.000952066 12 1 -0.000820079 -0.000737721 -0.001209324 13 1 0.000020082 0.000412296 -0.000386255 14 6 0.000277596 0.000319611 0.000630974 15 1 0.000361020 -0.000056146 -0.000427602 16 1 -0.000181428 -0.000334254 0.000089387 17 8 0.000075189 0.000126531 -0.000365746 18 16 0.000508792 0.000489266 0.000827392 19 8 -0.000155117 -0.000556746 -0.000998610 ------------------------------------------------------------------- Cartesian Forces: Max 0.004183966 RMS 0.001047223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 93 Step number 1 out of a maximum of 20 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22894 NET REACTION COORDINATE UP TO THIS POINT = 22.89593 # 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 -1.680457 -1.373890 0.680247 2 6 0 -0.566305 -0.531160 0.507390 3 6 0 -0.738747 0.718694 -0.112158 4 6 0 -2.020296 1.110585 -0.534688 5 6 0 -3.117545 0.270541 -0.356579 6 6 0 -2.945284 -0.979883 0.249096 7 1 0 -1.552448 -2.344855 1.155664 8 1 0 -2.157926 2.082578 -1.008860 9 1 0 -4.105137 0.582952 -0.691587 10 1 0 -3.798394 -1.645257 0.379736 11 6 0 0.755038 -0.992513 1.019721 12 1 0 0.871493 -0.688439 2.081626 13 1 0 0.837272 -2.097249 1.001106 14 6 0 0.388924 1.673159 -0.401240 15 1 0 0.556894 1.752037 -1.498561 16 1 0 0.192152 2.683163 0.015705 17 8 0 1.637198 1.334102 0.200580 18 16 0 2.155158 -0.270404 0.101469 19 8 0 2.077667 -0.735695 -1.282904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407625 0.000000 3 C 2.427680 1.405600 0.000000 4 C 2.786426 2.428033 1.405162 0.000000 5 C 2.417516 2.810337 2.432954 1.393323 0.000000 6 C 1.393169 2.434668 2.807931 2.416604 1.400027 7 H 1.088660 2.163846 3.413915 3.875079 3.402455 8 H 3.876626 3.415245 2.162943 1.090207 2.151701 9 H 3.404443 3.898991 3.418589 2.156287 1.088655 10 H 2.156294 3.421098 3.897649 3.404771 2.162405 11 C 2.488439 1.490395 2.537868 3.813357 4.299582 12 H 2.991013 2.137807 3.063590 4.294652 4.772516 13 H 2.639159 2.160190 3.413609 4.562298 4.805239 14 C 3.838809 2.568480 1.505394 2.477628 3.776857 15 H 4.418637 3.240123 2.160693 2.825318 4.123160 16 H 4.517516 3.338993 2.177626 2.769632 4.112594 17 O 4.309308 2.903232 2.474196 3.737358 4.903995 18 S 4.032940 2.763896 3.065719 4.443674 5.320133 19 O 4.287743 3.199620 3.379064 4.556520 5.372226 6 7 8 9 10 6 C 0.000000 7 H 2.150582 0.000000 8 H 3.403095 4.965272 0.000000 9 H 2.161619 4.301234 2.478139 0.000000 10 H 1.089764 2.477049 4.303032 2.491333 0.000000 11 C 3.779736 2.678022 4.696455 5.388132 4.644287 12 H 4.243924 3.078411 5.138776 5.837294 5.061598 13 H 4.015191 2.407480 5.521063 5.871635 4.698915 14 C 4.310279 4.726236 2.650145 4.633512 5.399577 15 H 4.773147 5.317777 2.778365 4.873653 5.834221 16 H 4.828651 5.442802 2.633116 4.835063 5.898490 17 O 5.133812 4.961930 4.052892 5.859574 6.201156 18 S 5.151666 4.377330 5.037067 6.367766 6.116570 19 O 5.257060 4.659800 5.094900 6.349453 6.174120 11 12 13 14 15 11 C 0.000000 12 H 1.110705 0.000000 13 H 1.107949 1.775793 0.000000 14 C 3.042856 3.460439 4.047662 0.000000 15 H 3.730088 4.344264 4.598255 1.112902 0.000000 16 H 3.851685 4.012135 4.923366 1.110257 1.814673 17 O 2.619606 2.866236 3.613155 1.426652 2.056407 18 S 1.823448 2.396575 2.425600 2.673898 3.033943 19 O 2.667842 3.574513 2.934128 3.071117 2.923707 16 17 18 19 16 H 0.000000 17 O 1.985523 0.000000 18 S 3.547436 1.688947 0.000000 19 O 4.114625 2.584336 1.462528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1217048 0.7457739 0.6239172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5012112845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000089 -0.000520 -0.000575 Rot= 1.000000 0.000116 -0.000037 0.000088 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) = -0.779456649582E-01 A.U. after 16 cycles NFock= 15 Conv=0.22D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134004 -0.000249140 0.000374868 2 6 0.000730540 0.000047059 0.000302073 3 6 0.000657738 -0.000374786 0.000229598 4 6 -0.000290952 0.000534266 -0.000301586 5 6 -0.000824592 -0.000398617 -0.000035579 6 6 -0.000705674 0.000009448 -0.000303693 7 1 0.000017391 -0.000158812 -0.000092148 8 1 -0.000099589 -0.000268040 -0.000145825 9 1 0.000123237 -0.000009700 0.000109551 10 1 0.000331182 0.000432160 0.000083827 11 6 0.000108047 0.000201522 0.000124627 12 1 -0.000398833 -0.000545456 -0.000178355 13 1 -0.000180876 0.000828031 -0.000217241 14 6 -0.000048878 -0.000141277 -0.000500443 15 1 -0.000147448 0.000103013 0.000291019 16 1 -0.000066760 0.000292740 0.000166403 17 8 0.000447421 -0.000125026 0.000092532 18 16 0.000223983 0.000161597 0.000574429 19 8 -0.000009940 -0.000338981 -0.000574058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828031 RMS 0.000343802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 94 Step number 1 out of a maximum of 20 Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19591 NET REACTION COORDINATE UP TO THIS POINT = 23.09184 # 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 -1.680971 -1.375854 0.677304 2 6 0 -0.565122 -0.534553 0.500473 3 6 0 -0.737902 0.715338 -0.119079 4 6 0 -2.021976 1.108534 -0.538782 5 6 0 -3.121076 0.275011 -0.348062 6 6 0 -2.950786 -0.974201 0.260542 7 1 0 -1.550410 -2.353184 1.137896 8 1 0 -2.157873 2.071457 -1.030695 9 1 0 -4.113576 0.594197 -0.667314 10 1 0 -3.804378 -1.632148 0.404532 11 6 0 0.754109 -0.997668 1.012447 12 1 0 0.862794 -0.708927 2.080857 13 1 0 0.835901 -2.101263 0.980644 14 6 0 0.392094 1.665990 -0.413100 15 1 0 0.567983 1.728396 -1.507357 16 1 0 0.190811 2.685010 -0.014128 17 8 0 1.634952 1.333565 0.207390 18 16 0 2.156684 -0.269086 0.107033 19 8 0 2.082879 -0.725478 -1.282621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408608 0.000000 3 C 2.428310 1.405676 0.000000 4 C 2.786994 2.429446 1.406982 0.000000 5 C 2.418808 2.812171 2.434305 1.392536 0.000000 6 C 1.395509 2.437673 2.809895 2.416483 1.399974 7 H 1.088286 2.164376 3.414086 3.875193 3.403303 8 H 3.876680 3.416521 2.164814 1.089801 2.149643 9 H 3.406856 3.902477 3.422048 2.157743 1.090348 10 H 2.156142 3.421506 3.897195 3.402666 2.161146 11 C 2.486958 1.488947 2.537881 3.814321 4.299739 12 H 2.980855 2.137046 3.070909 4.299718 4.768543 13 H 2.636830 2.155924 3.408737 4.558389 4.803103 14 C 3.839192 2.567736 1.505682 2.480784 3.779076 15 H 4.412131 3.230517 2.158457 2.833770 4.131035 16 H 4.524629 3.346914 2.180168 2.767122 4.109526 17 O 4.307797 2.901049 2.473706 3.739055 4.903964 18 S 4.034568 2.762877 3.065753 4.447034 5.325214 19 O 4.293118 3.198091 3.374402 4.557053 5.381034 6 7 8 9 10 6 C 0.000000 7 H 2.152301 0.000000 8 H 3.401769 4.964801 0.000000 9 H 2.161682 4.302983 2.477724 0.000000 10 H 1.087312 2.477517 4.299714 2.490194 0.000000 11 C 3.780497 2.676559 4.698255 5.389804 4.642406 12 H 4.234066 3.068601 5.151381 5.832224 5.044294 13 H 4.015944 2.404718 5.515411 5.871847 4.699379 14 C 4.312685 4.725746 2.654837 4.638365 5.399686 15 H 4.776110 5.305115 2.788402 4.889690 5.836618 16 H 4.830621 5.453660 2.631763 4.829690 5.897005 17 O 5.133965 4.960292 4.057445 5.861514 6.198438 18 S 5.158197 4.375921 5.038647 6.376600 6.122148 19 O 5.270768 4.659305 5.086285 6.365234 6.190988 11 12 13 14 15 11 C 0.000000 12 H 1.112063 0.000000 13 H 1.107078 1.774765 0.000000 14 C 3.042748 3.475862 4.041247 0.000000 15 H 3.716918 4.347728 4.574736 1.110058 0.000000 16 H 3.864360 4.044667 4.930935 1.112697 1.813036 17 O 2.618903 2.877131 3.610325 1.428359 2.057832 18 S 1.821489 2.400748 2.421680 2.669987 3.019960 19 O 2.665906 3.577970 2.927475 3.055149 2.892562 16 17 18 19 16 H 0.000000 17 O 1.990230 0.000000 18 S 3.550495 1.688421 0.000000 19 O 4.101271 2.580781 1.464541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1281631 0.7448590 0.6231095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4960688959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000137 -0.000457 -0.000550 Rot= 1.000000 0.000117 -0.000082 0.000072 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) = -0.779268657893E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001292010 0.000877257 -0.000820864 2 6 -0.001323129 0.000423771 0.000172856 3 6 -0.000638818 -0.000104503 -0.000069966 4 6 0.001654778 -0.000020249 -0.000754887 5 6 -0.001991887 -0.000310155 0.000839029 6 6 0.002510909 -0.000110512 0.000151182 7 1 -0.000142279 0.000014715 0.000392722 8 1 0.000040083 0.000223076 0.000401697 9 1 0.000978676 -0.000295759 -0.000114606 10 1 -0.000488660 -0.000324010 0.000071147 11 6 0.000429390 -0.000247278 0.000944673 12 1 -0.000198575 -0.000435934 -0.000886621 13 1 0.000025393 0.000062024 -0.000082646 14 6 -0.000299192 0.000562208 0.001213670 15 1 0.000254392 0.000153908 -0.000945514 16 1 0.000363884 -0.000976619 -0.000002449 17 8 -0.000717397 0.000735030 -0.000377346 18 16 0.000632952 -0.000182399 -0.000845648 19 8 0.000201491 -0.000044573 0.000713572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002510909 RMS 0.000734101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 95 Step number 1 out of a maximum of 20 Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25450 NET REACTION COORDINATE UP TO THIS POINT = 23.34634 # 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 -1.686180 -1.369888 0.686943 2 6 0 -0.569361 -0.533655 0.505060 3 6 0 -0.739190 0.714455 -0.117741 4 6 0 -2.020179 1.108314 -0.540259 5 6 0 -3.124129 0.275171 -0.348673 6 6 0 -2.950345 -0.972223 0.261380 7 1 0 -1.560335 -2.339868 1.165710 8 1 0 -2.158036 2.077235 -1.019448 9 1 0 -4.109197 0.589511 -0.682522 10 1 0 -3.808094 -1.628877 0.408259 11 6 0 0.753430 -1.010980 1.001429 12 1 0 0.867655 -0.754133 2.072715 13 1 0 0.832874 -2.114943 0.934894 14 6 0 0.391492 1.662360 -0.417506 15 1 0 0.574935 1.706953 -1.516946 16 1 0 0.190874 2.682157 -0.033680 17 8 0 1.630701 1.335860 0.209873 18 16 0 2.159158 -0.265714 0.106674 19 8 0 2.091848 -0.723600 -1.280061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407001 0.000000 3 C 2.426684 1.405170 0.000000 4 C 2.785510 2.427679 1.405197 0.000000 5 C 2.417937 2.812454 2.436028 1.396258 0.000000 6 C 1.391890 2.433271 2.806746 2.415878 1.399413 7 H 1.088997 2.163536 3.413270 3.874498 3.402534 8 H 3.875188 3.415372 2.164110 1.089696 2.151908 9 H 3.403776 3.899012 3.419289 2.157172 1.086565 10 H 2.155751 3.420274 3.896929 3.404194 2.160129 11 C 2.485842 1.491307 2.541178 3.815903 4.302607 12 H 2.970116 2.138029 3.088171 4.316934 4.780891 13 H 2.638601 2.156731 3.403662 4.550315 4.797714 14 C 3.838106 2.568433 1.505597 2.477537 3.780029 15 H 4.408710 3.227731 2.160960 2.836707 4.134965 16 H 4.523461 3.348081 2.178058 2.760862 4.108776 17 O 4.307014 2.902153 2.471812 3.734086 4.903615 18 S 4.042590 2.770436 3.067819 4.446721 5.330386 19 O 4.308165 3.210104 3.381385 4.562015 5.391794 6 7 8 9 10 6 C 0.000000 7 H 2.149510 0.000000 8 H 3.401098 4.964168 0.000000 9 H 2.161689 4.300455 2.476666 0.000000 10 H 1.090184 2.476219 4.300733 2.490323 0.000000 11 C 3.777185 2.673282 4.700814 5.389101 4.641245 12 H 4.231504 3.038478 5.170390 5.845149 5.039665 13 H 4.009012 2.414811 5.508117 5.861243 4.695976 14 C 4.309268 4.725889 2.652272 4.634376 5.399134 15 H 4.771586 5.304034 2.802453 4.887334 5.834820 16 H 4.827920 5.452155 2.618215 4.826052 5.896785 17 O 5.129901 4.960575 4.051592 5.856606 6.197541 18 S 5.160437 4.388427 5.039417 6.375462 6.128398 19 O 5.278406 4.683221 5.096480 6.366653 6.203166 11 12 13 14 15 11 C 0.000000 12 H 1.107552 0.000000 13 H 1.108815 1.774162 0.000000 14 C 3.048135 3.502481 4.036313 0.000000 15 H 3.709614 4.362144 4.548070 1.115531 0.000000 16 H 3.876491 4.086933 4.935835 1.107951 1.816206 17 O 2.627513 2.901809 3.615276 1.426831 2.057730 18 S 1.825398 2.402468 2.421699 2.667748 3.006213 19 O 2.660667 3.569410 2.902908 3.054181 2.874844 16 17 18 19 16 H 0.000000 17 O 1.986186 0.000000 18 S 3.547363 1.689662 0.000000 19 O 4.094673 2.583395 1.461924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1304188 0.7439365 0.6221597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4698167023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000007 -0.000711 -0.000600 Rot= 1.000000 -0.000073 -0.000046 0.000084 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) = -0.779319391049E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000785785 -0.000913026 0.000914266 2 6 0.001805891 -0.000280522 -0.000125657 3 6 0.000163481 0.000130979 -0.000452475 4 6 -0.002294527 -0.000562246 0.000864534 5 6 0.002800729 0.000677758 -0.000911405 6 6 -0.002884362 0.000379110 0.000331861 7 1 0.000008840 -0.000096915 -0.000120535 8 1 0.000116208 -0.000134262 -0.000268134 9 1 -0.000662690 0.000247610 0.000046375 10 1 0.000516326 0.000128571 -0.000219379 11 6 0.000090683 -0.000025193 -0.001221675 12 1 -0.000065617 0.000052198 0.000745801 13 1 -0.000133156 0.000791670 0.000066441 14 6 0.000360436 -0.001187308 -0.002005054 15 1 -0.000518768 0.000364423 0.001249075 16 1 -0.000142791 0.001026368 0.000488370 17 8 0.000319614 -0.000439576 0.000125764 18 16 -0.000569008 0.000220309 0.002183310 19 8 0.000302925 -0.000379950 -0.001691483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884362 RMS 0.000945756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 96 Step number 1 out of a maximum of 20 Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23971 NET REACTION COORDINATE UP TO THIS POINT = 23.58606 # 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 -1.689799 -1.366611 0.696201 2 6 0 -0.567835 -0.533982 0.502539 3 6 0 -0.739906 0.713679 -0.119537 4 6 0 -2.024973 1.109784 -0.535695 5 6 0 -3.121520 0.274698 -0.353315 6 6 0 -2.955198 -0.969361 0.267845 7 1 0 -1.567748 -2.330680 1.188014 8 1 0 -2.158581 2.080335 -1.014751 9 1 0 -4.109544 0.588097 -0.690946 10 1 0 -3.809532 -1.626556 0.410841 11 6 0 0.754784 -1.018742 0.990000 12 1 0 0.869417 -0.792210 2.072435 13 1 0 0.830236 -2.121805 0.896509 14 6 0 0.392562 1.657890 -0.427102 15 1 0 0.575442 1.692080 -1.520602 16 1 0 0.190599 2.687740 -0.056599 17 8 0 1.627789 1.335738 0.213090 18 16 0 2.159248 -0.264951 0.111347 19 8 0 2.100806 -0.717767 -1.282565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410524 0.000000 3 C 2.428030 1.404723 0.000000 4 C 2.786115 2.429639 1.407652 0.000000 5 C 2.417686 2.812073 2.432991 1.390340 0.000000 6 C 1.393747 2.438060 2.808952 2.415334 1.400424 7 H 1.089132 2.167447 3.415134 3.875180 3.402632 8 H 3.876667 3.415742 2.163746 1.090557 2.150598 9 H 3.405910 3.902200 3.420050 2.154459 1.090139 10 H 2.154592 3.422093 3.896229 3.401196 2.161495 11 C 2.486627 1.490615 2.542922 3.819086 4.301536 12 H 2.962016 2.144050 3.108434 4.335599 4.790630 13 H 2.638374 2.151975 3.396714 4.543852 4.787657 14 C 3.840005 2.567274 1.506191 2.481267 3.777226 15 H 4.404670 3.218001 2.156476 2.840998 4.127839 16 H 4.532148 3.356688 2.183281 2.761927 4.108643 17 O 4.306097 2.898344 2.470541 3.735560 4.899240 18 S 4.046093 2.768103 3.068570 4.451547 5.328569 19 O 4.324950 3.215901 3.386933 4.573818 5.396404 6 7 8 9 10 6 C 0.000000 7 H 2.150563 0.000000 8 H 3.402984 4.965714 0.000000 9 H 2.162746 4.302380 2.477475 0.000000 10 H 1.087307 2.474951 4.301045 2.491711 0.000000 11 C 3.779936 2.674799 4.702233 5.391585 4.640888 12 H 4.232683 3.014774 5.191435 5.859314 5.034837 13 H 4.006602 2.424651 5.499447 5.853632 4.691331 14 C 4.311948 4.728647 2.651815 4.634978 5.398825 15 H 4.769406 5.302119 2.807402 4.884281 5.828534 16 H 4.834842 5.461263 2.608763 4.827228 5.901923 17 O 5.130327 4.960298 4.049520 5.856042 6.195058 18 S 5.165099 4.395105 5.041043 6.377234 6.129437 19 O 5.294360 4.707817 5.103281 6.373675 6.214950 11 12 13 14 15 11 C 0.000000 12 H 1.111811 0.000000 13 H 1.109586 1.775432 0.000000 14 C 3.050203 3.532430 4.028597 0.000000 15 H 3.699167 4.378131 4.522506 1.109214 0.000000 16 H 3.892516 4.135654 4.944621 1.112948 1.811835 17 O 2.628555 2.925826 3.613552 1.428080 2.059150 18 S 1.820097 2.405729 2.414676 2.666163 3.000279 19 O 2.658367 3.574617 2.886873 3.048550 2.861950 16 17 18 19 16 H 0.000000 17 O 1.991521 0.000000 18 S 3.552770 1.689677 0.000000 19 O 4.092598 2.584107 1.466781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1317345 0.7429794 0.6213056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3835759320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000112 -0.000447 -0.000476 Rot= 1.000000 -0.000033 -0.000040 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) = -0.779045640848E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010770 0.001018171 0.000170430 2 6 -0.001148983 -0.000363129 0.000467817 3 6 0.000056582 -0.000157074 0.000034719 4 6 0.002900777 0.001245000 -0.000792057 5 6 -0.003114545 -0.000479001 0.000581874 6 6 0.001731104 -0.000187891 -0.000035158 7 1 0.000217407 0.000099065 -0.000495703 8 1 -0.000121560 -0.000345317 0.000017560 9 1 0.000593081 -0.000300461 0.000300920 10 1 -0.000629771 -0.000232073 0.000191953 11 6 -0.000592488 -0.001106908 0.000780939 12 1 -0.000404571 0.000063655 -0.001435172 13 1 -0.000033379 0.000543137 0.000325218 14 6 -0.000711303 0.000476810 0.001613410 15 1 0.000441550 0.000251652 -0.001433771 16 1 0.000363623 -0.001313053 0.000129490 17 8 -0.000603904 0.000044044 -0.000496314 18 16 0.000666689 -0.000049868 -0.001923192 19 8 0.000378921 0.000793242 0.001997037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003114545 RMS 0.000936351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 97 Step number 1 out of a maximum of 20 Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22700 NET REACTION COORDINATE UP TO THIS POINT = 23.81306 # 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 -1.692938 -1.365551 0.696667 2 6 0 -0.571797 -0.536799 0.501419 3 6 0 -0.740117 0.710537 -0.122949 4 6 0 -2.021331 1.107938 -0.542309 5 6 0 -3.127317 0.279203 -0.344931 6 6 0 -2.958608 -0.964693 0.275551 7 1 0 -1.568189 -2.332919 1.179603 8 1 0 -2.157813 2.073620 -1.027112 9 1 0 -4.112144 0.593172 -0.678991 10 1 0 -3.818104 -1.615902 0.431261 11 6 0 0.751526 -1.028534 0.981877 12 1 0 0.863480 -0.813451 2.062064 13 1 0 0.827844 -2.129062 0.874620 14 6 0 0.392443 1.652404 -0.431094 15 1 0 0.585464 1.672556 -1.528980 16 1 0 0.189303 2.680921 -0.073285 17 8 0 1.623352 1.336232 0.216065 18 16 0 2.162184 -0.261267 0.111792 19 8 0 2.112224 -0.712957 -1.278519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407802 0.000000 3 C 2.426887 1.404995 0.000000 4 C 2.785867 2.428101 1.405454 0.000000 5 C 2.418178 2.812978 2.435990 1.396053 0.000000 6 C 1.392820 2.435359 2.808363 2.417267 1.400263 7 H 1.088389 2.163048 3.412472 3.874251 3.402685 8 H 3.874974 3.415573 2.164572 1.089129 2.150638 9 H 3.403173 3.899263 3.419579 2.157583 1.086304 10 H 2.156257 3.421679 3.897880 3.405221 2.161268 11 C 2.484015 1.491251 2.543620 3.817905 4.303024 12 H 2.950321 2.138264 3.109396 4.335508 4.786855 13 H 2.639878 2.152575 3.393666 4.539126 4.788564 14 C 3.837800 2.567479 1.504911 2.476917 3.779129 15 H 4.401672 3.216057 2.158603 2.843887 4.138616 16 H 4.528752 3.356081 2.179151 2.753391 4.103901 17 O 4.304462 2.899716 2.468281 3.729741 4.899070 18 S 4.052590 2.775317 3.069667 4.450210 5.336621 19 O 4.336646 3.225397 3.390800 4.576456 5.413756 6 7 8 9 10 6 C 0.000000 7 H 2.150028 0.000000 8 H 3.401404 4.963349 0.000000 9 H 2.160726 4.299777 2.476353 0.000000 10 H 1.089519 2.477145 4.300696 2.489804 0.000000 11 C 3.777310 2.668632 4.703578 5.389221 4.640011 12 H 4.221713 3.000089 5.196768 5.852248 5.022019 13 H 4.006478 2.423953 5.494841 5.850448 4.695182 14 C 4.310230 4.724534 2.652634 4.634083 5.399461 15 H 4.771987 5.293248 2.817498 4.894392 5.835058 16 H 4.829237 5.458672 2.605293 4.819545 5.897165 17 O 5.127588 4.957521 4.048017 5.852280 6.194421 18 S 5.171474 4.398596 5.040949 6.381425 6.140109 19 O 5.309600 4.712970 5.105040 6.388127 6.237583 11 12 13 14 15 11 C 0.000000 12 H 1.107067 0.000000 13 H 1.108374 1.772604 0.000000 14 C 3.051697 3.538100 4.024171 0.000000 15 H 3.691594 4.376428 4.504258 1.114906 0.000000 16 H 3.897373 4.150285 4.943905 1.107763 1.814605 17 O 2.634135 2.933642 3.615908 1.426155 2.058035 18 S 1.826391 2.407302 2.418890 2.662488 2.986276 19 O 2.657156 3.567766 2.879409 3.044784 2.843308 16 17 18 19 16 H 0.000000 17 O 1.987061 0.000000 18 S 3.547250 1.689146 0.000000 19 O 4.082723 2.583013 1.462698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1381431 0.7417180 0.6201390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3975805744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000112 -0.000526 -0.000499 Rot= 1.000000 0.000030 -0.000066 0.000073 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) = -0.779255796705E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143923 -0.000219469 0.000342051 2 6 0.001085911 -0.000313054 -0.000318736 3 6 -0.000293273 -0.000115684 -0.000328928 4 6 -0.002360144 -0.001159545 0.000799438 5 6 0.002605464 -0.000004162 -0.000124163 6 6 -0.001266741 0.000889632 0.000143073 7 1 -0.000075269 -0.000323238 0.000048107 8 1 0.000187642 0.000186828 -0.000273192 9 1 -0.000737205 0.000437455 -0.000048778 10 1 0.000338956 0.000067185 -0.000196362 11 6 0.000228861 0.000361775 -0.001350570 12 1 0.000163786 0.000324693 0.000705962 13 1 0.000029484 0.000220860 0.000140787 14 6 0.000213870 -0.000952830 -0.002226112 15 1 -0.000402153 0.000532748 0.000741180 16 1 -0.000135600 0.000999561 0.000649477 17 8 0.000593304 -0.000467191 0.000342252 18 16 -0.000714598 -0.000375575 0.002356087 19 8 0.000393781 -0.000089991 -0.001401574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605464 RMS 0.000835272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 98 Step number 1 out of a maximum of 20 Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22057 NET REACTION COORDINATE UP TO THIS POINT = 24.03363 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692246 -1.368606 0.690599 2 6 0 -0.570374 -0.539328 0.492761 3 6 0 -0.742110 0.708644 -0.129567 4 6 0 -2.026320 1.106621 -0.543389 5 6 0 -3.129610 0.283117 -0.335614 6 6 0 -2.962932 -0.959625 0.285343 7 1 0 -1.566779 -2.344671 1.157331 8 1 0 -2.156477 2.064917 -1.047122 9 1 0 -4.121764 0.607676 -0.650307 10 1 0 -3.823668 -1.604759 0.453290 11 6 0 0.752027 -1.025906 0.976461 12 1 0 0.855464 -0.811562 2.060767 13 1 0 0.828737 -2.126352 0.872162 14 6 0 0.393771 1.647475 -0.440903 15 1 0 0.593092 1.661591 -1.533870 16 1 0 0.185448 2.681277 -0.090238 17 8 0 1.620922 1.334209 0.220998 18 16 0 2.162718 -0.262732 0.117629 19 8 0 2.121825 -0.706367 -1.280130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409055 0.000000 3 C 2.427014 1.405070 0.000000 4 C 2.785871 2.429513 1.406709 0.000000 5 C 2.418123 2.812883 2.433863 1.392328 0.000000 6 C 1.395042 2.438033 2.808438 2.415246 1.399206 7 H 1.089167 2.166504 3.414516 3.874925 3.402439 8 H 3.876115 3.416000 2.163751 1.090422 2.151289 9 H 3.406798 3.903151 3.421027 2.156678 1.090293 10 H 2.157556 3.423539 3.897122 3.402265 2.160593 11 C 2.484679 1.489788 2.542520 3.817961 4.301417 12 H 2.945926 2.136766 3.108188 4.331944 4.777215 13 H 2.638655 2.149442 3.392377 4.539521 4.788818 14 C 3.837773 2.565816 1.506173 2.481908 3.779785 15 H 4.399219 3.210130 2.159384 2.854885 4.146628 16 H 4.531776 3.359086 2.180182 2.752600 4.098902 17 O 4.301489 2.895820 2.469442 3.733424 4.897159 18 S 4.051172 2.772548 3.072898 4.456469 5.339674 19 O 4.343900 3.227845 3.395316 4.586591 5.426671 6 7 8 9 10 6 C 0.000000 7 H 2.151269 0.000000 8 H 3.402013 4.965061 0.000000 9 H 2.162120 4.302540 2.478582 0.000000 10 H 1.088701 2.477235 4.300847 2.490312 0.000000 11 C 3.779281 2.673709 4.701859 5.391549 4.641742 12 H 4.213574 3.005642 5.196624 5.842684 5.010731 13 H 4.010283 2.422289 5.491984 5.856644 4.700254 14 C 4.311828 4.726027 2.654341 4.638436 5.400315 15 H 4.777617 5.287508 2.821299 4.911343 5.841714 16 H 4.827995 5.466890 2.603871 4.813063 5.893941 17 O 5.126161 4.957047 4.051025 5.853671 6.191531 18 S 5.175527 4.395975 5.042821 6.390778 6.144146 19 O 5.326313 4.714982 5.102762 6.411380 6.257855 11 12 13 14 15 11 C 0.000000 12 H 1.110118 0.000000 13 H 1.108036 1.772615 0.000000 14 C 3.047004 3.538132 4.019341 0.000000 15 H 3.680987 4.371126 4.493666 1.111083 0.000000 16 H 3.898983 4.156401 4.945031 1.111356 1.813838 17 O 2.625994 2.928311 3.609300 1.429038 2.059897 18 S 1.819361 2.405392 2.412862 2.662710 2.982314 19 O 2.659070 3.574399 2.884579 3.038263 2.829953 16 17 18 19 16 H 0.000000 17 O 1.992999 0.000000 18 S 3.552464 1.689511 0.000000 19 O 4.079403 2.582293 1.467043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1438061 0.7404722 0.6193074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3564128192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000170 -0.000021 -0.000195 Rot= 1.000000 0.000116 -0.000075 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) = -0.779183601237E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001133384 0.000339353 -0.000538845 2 6 -0.001296224 0.000036944 -0.000183433 3 6 0.000141045 -0.000077523 -0.000586353 4 6 0.001794488 0.000435726 -0.001010616 5 6 -0.002101775 0.000601602 0.000573679 6 6 0.001506826 -0.000660029 0.000919706 7 1 0.000009942 0.000459349 0.000275266 8 1 -0.000177964 0.000027887 0.000706705 9 1 0.000864401 -0.000427074 -0.000106075 10 1 0.000164693 -0.000217075 -0.000284992 11 6 -0.000562280 -0.001245093 0.000558104 12 1 0.000215509 0.000239044 -0.000370649 13 1 0.000119536 -0.000368398 0.000192431 14 6 -0.000133779 -0.000107024 0.000758585 15 1 -0.000003623 0.000336561 -0.000626812 16 1 0.000594465 -0.000632804 0.000257304 17 8 -0.001070105 0.000560109 -0.000754438 18 16 0.000799658 -0.000061788 -0.001893023 19 8 0.000268572 0.000760233 0.002113457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113457 RMS 0.000780131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 99 Step number 1 out of a maximum of 20 Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22997 NET REACTION COORDINATE UP TO THIS POINT = 24.26360 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692738 -1.367646 0.692336 2 6 0 -0.571273 -0.537520 0.497030 3 6 0 -0.742030 0.710244 -0.125492 4 6 0 -2.026026 1.108766 -0.539880 5 6 0 -3.129733 0.280890 -0.340660 6 6 0 -2.960419 -0.963921 0.276858 7 1 0 -1.567499 -2.338542 1.169066 8 1 0 -2.160748 2.074041 -1.027080 9 1 0 -4.117702 0.598640 -0.667720 10 1 0 -3.817631 -1.615845 0.430927 11 6 0 0.751815 -1.022083 0.982751 12 1 0 0.860170 -0.793230 2.061963 13 1 0 0.829116 -2.122388 0.892097 14 6 0 0.391641 1.652093 -0.432321 15 1 0 0.582947 1.679299 -1.526400 16 1 0 0.187116 2.680751 -0.068501 17 8 0 1.623015 1.334332 0.215861 18 16 0 2.163077 -0.263127 0.113045 19 8 0 2.119635 -0.714209 -1.279700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408878 0.000000 3 C 2.426998 1.404852 0.000000 4 C 2.786046 2.429351 1.406834 0.000000 5 C 2.418616 2.813758 2.435522 1.394000 0.000000 6 C 1.393783 2.436865 2.808196 2.415819 1.399839 7 H 1.088851 2.165127 3.413558 3.874877 3.403127 8 H 3.875646 3.416079 2.164617 1.089619 2.150696 9 H 3.405361 3.901879 3.420765 2.156776 1.088126 10 H 2.155251 3.421402 3.896103 3.402325 2.160128 11 C 2.485879 1.490399 2.541797 3.817764 4.302972 12 H 2.953501 2.136219 3.100393 4.326349 4.779713 13 H 2.639941 2.151505 3.395260 4.543429 4.792486 14 C 3.837748 2.566185 1.505467 2.480299 3.780035 15 H 4.402886 3.215709 2.158049 2.847011 4.140715 16 H 4.527940 3.354438 2.179325 2.755237 4.103034 17 O 4.303711 2.897894 2.469705 3.733299 4.899803 18 S 4.052511 2.774780 3.073108 4.456117 5.340003 19 O 4.341670 3.229393 3.398587 4.588799 5.424747 6 7 8 9 10 6 C 0.000000 7 H 2.150778 0.000000 8 H 3.401314 4.964463 0.000000 9 H 2.161742 4.301669 2.477018 0.000000 10 H 1.087913 2.475931 4.299570 2.490183 0.000000 11 C 3.779199 2.673386 4.701960 5.391010 4.640786 12 H 4.220502 3.013109 5.185497 5.845313 5.021832 13 H 4.010130 2.422230 5.498413 5.857306 4.696969 14 C 4.310773 4.725234 2.654518 4.636739 5.398387 15 H 4.774284 5.294620 2.816559 4.899108 5.835597 16 H 4.828031 5.459263 2.607573 4.819306 5.894757 17 O 5.127724 4.957618 4.050795 5.854724 6.192772 18 S 5.173795 4.397695 5.045562 6.387521 6.140013 19 O 5.319039 4.714856 5.114669 6.403317 6.244223 11 12 13 14 15 11 C 0.000000 12 H 1.108518 0.000000 13 H 1.106736 1.770935 0.000000 14 C 3.046863 3.524284 4.023950 0.000000 15 H 3.690775 4.366532 4.512488 1.111012 0.000000 16 H 3.890373 4.130427 4.940148 1.110105 1.812473 17 O 2.626747 2.918312 3.610607 1.427374 2.058207 18 S 1.823201 2.403509 2.417276 2.665235 2.992926 19 O 2.661655 3.572004 2.892250 3.050149 2.855022 16 17 18 19 16 H 0.000000 17 O 1.988847 0.000000 18 S 3.550183 1.689411 0.000000 19 O 4.089914 2.584542 1.464617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1398928 0.7404429 0.6193726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3307896946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000020 0.000383 0.000462 Rot= 1.000000 -0.000089 0.000066 -0.000067 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) = -0.779746066256E-01 A.U. after 15 cycles NFock= 14 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073162 0.000250044 -0.000092127 2 6 -0.000373168 -0.000160029 -0.000235086 3 6 -0.000604830 0.000052879 -0.000345929 4 6 0.000245684 -0.000405423 0.000192853 5 6 0.000538239 0.000232979 -0.000002798 6 6 0.000531145 0.000118637 0.000244571 7 1 -0.000017394 0.000074011 0.000030537 8 1 0.000066565 0.000072651 0.000018000 9 1 -0.000042336 0.000046773 0.000055888 10 1 -0.000335197 -0.000312851 0.000047782 11 6 -0.000154088 -0.000020507 -0.000334749 12 1 0.000150338 0.000247600 0.000420691 13 1 0.000099666 -0.000613655 -0.000047730 14 6 -0.000249816 -0.000213529 0.000075520 15 1 0.000042471 0.000343609 -0.000760997 16 1 0.000173253 0.000093251 0.000388982 17 8 -0.000017063 -0.000017029 -0.000274155 18 16 -0.000124198 -0.000131663 0.000122558 19 8 0.000143893 0.000342248 0.000496187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760997 RMS 0.000273996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt100 Step number 1 out of a maximum of 20 Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18753 NET REACTION COORDINATE UP TO THIS POINT = 24.45113 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688328 -1.369437 0.688653 2 6 0 -0.569743 -0.534839 0.500247 3 6 0 -0.741661 0.713981 -0.120444 4 6 0 -2.023884 1.109516 -0.537815 5 6 0 -3.124143 0.277016 -0.346704 6 6 0 -2.955581 -0.969324 0.268677 7 1 0 -1.560885 -2.340282 1.164376 8 1 0 -2.158922 2.077339 -1.021121 9 1 0 -4.111680 0.592183 -0.678117 10 1 0 -3.812988 -1.626014 0.416367 11 6 0 0.752892 -1.013091 0.994429 12 1 0 0.863569 -0.761606 2.071450 13 1 0 0.830888 -2.117015 0.925322 14 6 0 0.390446 1.659878 -0.422121 15 1 0 0.574746 1.703659 -1.519162 16 1 0 0.188016 2.682280 -0.040246 17 8 0 1.627044 1.333965 0.210062 18 16 0 2.159796 -0.265717 0.109630 19 8 0 2.107020 -0.721336 -1.281238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408290 0.000000 3 C 2.427230 1.405121 0.000000 4 C 2.786041 2.428168 1.405255 0.000000 5 C 2.417506 2.810941 2.432766 1.392892 0.000000 6 C 1.393701 2.436109 2.808269 2.416623 1.400168 7 H 1.088621 2.164037 3.413270 3.874652 3.402555 8 H 3.876216 3.415191 2.163006 1.090185 2.151198 9 H 3.404210 3.899235 3.418020 2.155507 1.088299 10 H 2.157349 3.422913 3.898306 3.405067 2.162940 11 C 2.485968 1.490740 2.541537 3.816244 4.300513 12 H 2.965428 2.138804 3.091686 4.318188 4.777870 13 H 2.638434 2.155397 3.403098 4.549835 4.794966 14 C 3.838211 2.567004 1.505788 2.478966 3.777609 15 H 4.409066 3.224708 2.160741 2.840586 4.134216 16 H 4.524198 3.349058 2.178287 2.759288 4.104828 17 O 4.304546 2.898708 2.470704 3.733494 4.899072 18 S 4.044937 2.770450 3.071025 4.451250 5.331304 19 O 4.324947 3.220797 3.394490 4.579199 5.406951 6 7 8 9 10 6 C 0.000000 7 H 2.151041 0.000000 8 H 3.402999 4.964819 0.000000 9 H 2.161316 4.301242 2.477217 0.000000 10 H 1.090046 2.478238 4.303154 2.491487 0.000000 11 C 3.779075 2.672805 4.700198 5.388726 4.642962 12 H 4.228362 3.031992 5.172916 5.843454 5.035542 13 H 4.010702 2.414037 5.506379 5.860012 4.697415 14 C 4.311126 4.725034 2.651858 4.634074 5.400834 15 H 4.775397 5.302429 2.803681 4.889307 5.838254 16 H 4.828235 5.453064 2.614611 4.823150 5.897282 17 O 5.129233 4.957187 4.049933 5.854234 6.196611 18 S 5.165989 4.388596 5.041809 6.378710 6.133404 19 O 5.300346 4.696333 5.108670 6.384459 6.224693 11 12 13 14 15 11 C 0.000000 12 H 1.111516 0.000000 13 H 1.108832 1.775334 0.000000 14 C 3.046759 3.507895 4.034168 0.000000 15 H 3.705482 4.365025 4.542978 1.113275 0.000000 16 H 3.878840 4.095850 4.937493 1.110006 1.815063 17 O 2.624508 2.905009 3.613132 1.426552 2.057722 18 S 1.822309 2.403091 2.420465 2.668572 3.007289 19 O 2.664102 3.576074 2.906086 3.058576 2.878380 16 17 18 19 16 H 0.000000 17 O 1.987815 0.000000 18 S 3.549798 1.689051 0.000000 19 O 4.099664 2.584302 1.464544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1331871 0.7424064 0.6209447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3810765854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000182 0.000526 0.000595 Rot= 1.000000 -0.000032 0.000083 -0.000086 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) = -0.779733790425E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344918 0.000019454 0.000053191 2 6 0.000353805 -0.000188215 0.000195678 3 6 0.001011300 -0.000333459 -0.000101080 4 6 0.000020825 0.000633369 -0.000425224 5 6 -0.001026592 -0.000593989 0.000273000 6 6 -0.000065319 -0.000110782 -0.000002908 7 1 -0.000084762 -0.000085043 0.000055931 8 1 -0.000092354 -0.000154861 0.000011854 9 1 -0.000085198 0.000046649 0.000073164 10 1 0.000555040 0.000456289 -0.000103236 11 6 -0.000286947 -0.000421862 0.000576330 12 1 -0.000119955 -0.000211060 -0.000946417 13 1 -0.000020281 0.000690406 0.000005583 14 6 -0.000344379 -0.000385972 -0.000802113 15 1 -0.000268527 0.000263749 0.000346604 16 1 0.000172686 0.000222185 0.000259899 17 8 0.000391474 0.000051504 0.000088807 18 16 0.000203497 -0.000130525 -0.000212270 19 8 0.000030606 0.000232162 0.000653207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026592 RMS 0.000379978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt101 Step number 1 out of a maximum of 20 Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25253 NET REACTION COORDINATE UP TO THIS POINT = 24.70366 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687730 -1.375054 0.678568 2 6 0 -0.569344 -0.538010 0.497034 3 6 0 -0.739506 0.711275 -0.123785 4 6 0 -2.024435 1.109585 -0.538012 5 6 0 -3.129451 0.279905 -0.339568 6 6 0 -2.955082 -0.971218 0.263630 7 1 0 -1.560755 -2.351388 1.144444 8 1 0 -2.162242 2.076681 -1.019544 9 1 0 -4.119855 0.600060 -0.658383 10 1 0 -3.808122 -1.629173 0.405210 11 6 0 0.751558 -1.002192 1.005571 12 1 0 0.857965 -0.710210 2.069138 13 1 0 0.836397 -2.103825 0.974808 14 6 0 0.389537 1.661570 -0.416394 15 1 0 0.565552 1.724419 -1.509713 16 1 0 0.189259 2.679660 -0.017783 17 8 0 1.631970 1.333647 0.207057 18 16 0 2.161744 -0.266449 0.106982 19 8 0 2.102455 -0.725945 -1.278899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408682 0.000000 3 C 2.428100 1.405376 0.000000 4 C 2.786910 2.429645 1.407579 0.000000 5 C 2.419514 2.814788 2.438130 1.395997 0.000000 6 C 1.393355 2.435959 2.808852 2.416293 1.399843 7 H 1.089216 2.165728 3.415078 3.876079 3.403939 8 H 3.875980 3.416715 2.165848 1.089100 2.150875 9 H 3.406427 3.903373 3.424168 2.159835 1.088597 10 H 2.152989 3.418882 3.895374 3.401764 2.158673 11 C 2.489193 1.489583 2.536668 3.814235 4.302952 12 H 2.975948 2.130346 3.062914 4.291517 4.762528 13 H 2.643877 2.157813 3.408103 4.560591 4.810167 14 C 3.838629 2.567480 1.504467 2.479263 3.781293 15 H 4.412775 3.230109 2.156486 2.833771 4.136291 16 H 4.522024 3.345730 2.179078 2.763371 4.108066 17 O 4.310429 2.903958 2.474005 3.738266 4.907168 18 S 4.046500 2.772134 3.070252 4.453491 5.338038 19 O 4.314918 3.213684 3.387717 4.577041 5.409890 6 7 8 9 10 6 C 0.000000 7 H 2.150547 0.000000 8 H 3.400708 4.965121 0.000000 9 H 2.162341 4.302351 2.478526 0.000000 10 H 1.086566 2.473605 4.297930 2.489556 0.000000 11 C 3.780293 2.680747 4.697955 5.391347 4.641575 12 H 4.226974 3.065734 5.140853 5.825364 5.038404 13 H 4.020434 2.415865 5.517781 5.877308 4.703328 14 C 4.310508 4.726911 2.654748 4.638963 5.396699 15 H 4.775570 5.308289 2.793782 4.893054 5.834598 16 H 4.826487 5.452042 2.626150 4.827376 5.892709 17 O 5.133873 4.965045 4.056192 5.862647 6.197755 18 S 5.167509 4.390933 5.045411 6.387105 6.130681 19 O 5.293225 4.683349 5.109757 6.392219 6.211840 11 12 13 14 15 11 C 0.000000 12 H 1.108040 0.000000 13 H 1.105324 1.772058 0.000000 14 C 3.041163 3.467368 4.038976 0.000000 15 H 3.714250 4.338329 4.571832 1.109178 0.000000 16 H 3.862572 4.036537 4.928058 1.111534 1.811059 17 O 2.620858 2.871199 3.610900 1.428238 2.058458 18 S 1.826856 2.397253 2.426028 2.670561 3.020776 19 O 2.668339 3.571884 2.929274 3.062389 2.901659 16 17 18 19 16 H 0.000000 17 O 1.985880 0.000000 18 S 3.547650 1.688486 0.000000 19 O 4.104738 2.582894 1.461273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1338480 0.7417594 0.6206503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3619839776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000153 0.000817 0.000742 Rot= 1.000000 0.000032 0.000020 -0.000064 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) = -0.779205890001E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000852823 0.000118996 -0.000108449 2 6 -0.000444670 -0.000035356 -0.000297640 3 6 -0.002268599 0.000112520 0.000116411 4 6 -0.000719496 -0.001604767 0.000943535 5 6 0.002249860 0.000803252 -0.000575002 6 6 0.000274626 0.000635474 -0.000232914 7 1 0.000060874 0.000303784 0.000053188 8 1 0.000193065 0.000193416 -0.000100813 9 1 0.000414955 0.000005147 0.000039211 10 1 -0.001024560 -0.000657870 0.000335045 11 6 0.000805419 0.000956439 -0.000802990 12 1 0.000171727 -0.000254668 0.001238262 13 1 -0.000036075 -0.000424793 -0.000382011 14 6 0.000321208 0.000675227 0.001129643 15 1 0.000495214 0.000153650 -0.001374315 16 1 -0.000093535 -0.000259978 0.000122834 17 8 -0.000470046 0.000113075 -0.000611426 18 16 -0.000798601 -0.000183308 0.002190592 19 8 0.000015811 -0.000650241 -0.001683159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002268599 RMS 0.000798042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt102 Step number 1 out of a maximum of 20 Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24115 NET REACTION COORDINATE UP TO THIS POINT = 24.94481 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682103 -1.374187 0.677746 2 6 0 -0.567525 -0.532968 0.500523 3 6 0 -0.742083 0.717037 -0.117098 4 6 0 -2.024884 1.110970 -0.534024 5 6 0 -3.122705 0.274784 -0.347649 6 6 0 -2.950019 -0.975364 0.257306 7 1 0 -1.552950 -2.348185 1.146492 8 1 0 -2.162382 2.081068 -1.012004 9 1 0 -4.111096 0.591208 -0.674615 10 1 0 -3.805813 -1.636928 0.396808 11 6 0 0.754253 -0.995030 1.011442 12 1 0 0.864741 -0.699345 2.079487 13 1 0 0.835599 -2.099898 0.988038 14 6 0 0.387867 1.669471 -0.409088 15 1 0 0.562496 1.741737 -1.507385 16 1 0 0.187564 2.681365 0.002378 17 8 0 1.632452 1.332498 0.201629 18 16 0 2.157398 -0.270357 0.106096 19 8 0 2.096457 -0.732690 -1.282741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407601 0.000000 3 C 2.426650 1.405147 0.000000 4 C 2.786017 2.428315 1.405201 0.000000 5 C 2.417824 2.810836 2.432304 1.392535 0.000000 6 C 1.394073 2.435394 2.807023 2.415546 1.399521 7 H 1.088612 2.164106 3.413173 3.874611 3.402434 8 H 3.876172 3.415331 2.163028 1.090166 2.150872 9 H 3.404654 3.898925 3.417149 2.154576 1.088094 10 H 2.158264 3.422863 3.897653 3.404277 2.162290 11 C 2.488160 1.490516 2.538463 3.814093 4.300041 12 H 2.984410 2.138269 3.068062 4.296233 4.768610 13 H 2.638515 2.159097 3.412554 4.561657 4.805345 14 C 3.837947 2.567276 1.506379 2.479698 3.777968 15 H 4.418372 3.237735 2.164448 2.835461 4.132511 16 H 4.516556 3.339198 2.176489 2.765646 4.107558 17 O 4.305706 2.899862 2.473619 3.737161 4.902243 18 S 4.035715 2.765817 3.071116 4.450765 5.327528 19 O 4.304944 3.211965 3.393780 4.576583 5.397134 6 7 8 9 10 6 C 0.000000 7 H 2.151068 0.000000 8 H 3.401954 4.964756 0.000000 9 H 2.161186 4.301230 2.476086 0.000000 10 H 1.090648 2.478570 4.302222 2.491131 0.000000 11 C 3.780309 2.678143 4.697177 5.388001 4.645859 12 H 4.236616 3.071544 5.143101 5.831771 5.052182 13 H 4.016148 2.406641 5.519831 5.871649 4.701766 14 C 4.310535 4.725269 2.652676 4.633986 5.400806 15 H 4.778549 5.314663 2.790253 4.884638 5.841529 16 H 4.825047 5.443782 2.628987 4.827582 5.894938 17 O 5.131117 4.958526 4.053890 5.857103 6.199219 18 S 5.158062 4.377954 5.043793 6.375408 6.124698 19 O 5.281813 4.672170 5.111579 6.376225 6.202848 11 12 13 14 15 11 C 0.000000 12 H 1.113714 0.000000 13 H 1.108105 1.775854 0.000000 14 C 3.041663 3.468675 4.044820 0.000000 15 H 3.724400 4.349240 4.589105 1.114439 0.000000 16 H 3.854248 4.025189 4.924627 1.110565 1.817377 17 O 2.616184 2.871257 3.610367 1.426716 2.057428 18 S 1.820335 2.397763 2.423261 2.675741 3.032418 19 O 2.670882 3.580896 2.935210 3.074561 2.919982 16 17 18 19 16 H 0.000000 17 O 1.986667 0.000000 18 S 3.550165 1.689331 0.000000 19 O 4.117181 2.585277 1.465037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1269721 0.7435421 0.6221035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3896295766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000213 0.000276 0.000341 Rot= 1.000000 -0.000057 0.000059 -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) = -0.779362081677E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716466 -0.000191425 0.000090396 2 6 0.000554052 -0.000115330 0.000567927 3 6 0.001352219 0.000237075 -0.000322907 4 6 0.000653082 0.000979795 -0.000553134 5 6 -0.001258136 -0.000505141 0.000114729 6 6 -0.000277196 -0.000843168 0.000155542 7 1 -0.000023348 -0.000065320 0.000063351 8 1 -0.000057586 -0.000135359 -0.000020643 9 1 -0.000234934 -0.000026845 -0.000029463 10 1 0.000812289 0.000569824 -0.000040619 11 6 -0.000537840 -0.000398704 0.001474831 12 1 -0.000357885 -0.000663786 -0.001493263 13 1 -0.000124091 0.000712792 -0.000267365 14 6 -0.000328505 -0.000512951 -0.000842230 15 1 -0.000474383 0.000011467 0.001135665 16 1 0.000225188 0.000189288 -0.000022656 17 8 0.000472072 0.000209433 0.000026830 18 16 0.000557534 0.000301605 -0.001684092 19 8 -0.000236066 0.000246751 0.001647101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684092 RMS 0.000644186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt103 Step number 1 out of a maximum of 20 Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21009 NET REACTION COORDINATE UP TO THIS POINT = 25.15490 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685017 -1.370410 0.687873 2 6 0 -0.567438 -0.531030 0.507490 3 6 0 -0.738517 0.718046 -0.113560 4 6 0 -2.023278 1.112594 -0.531870 5 6 0 -3.120530 0.269247 -0.359276 6 6 0 -2.948396 -0.979669 0.249932 7 1 0 -1.557607 -2.335368 1.176563 8 1 0 -2.161113 2.088294 -0.998520 9 1 0 -4.104737 0.575509 -0.708734 10 1 0 -3.795913 -1.649400 0.370162 11 6 0 0.753578 -0.998027 1.014198 12 1 0 0.875861 -0.704211 2.075013 13 1 0 0.833534 -2.101523 0.984338 14 6 0 0.386763 1.673395 -0.400874 15 1 0 0.547097 1.763177 -1.491590 16 1 0 0.190069 2.683423 0.024630 17 8 0 1.638037 1.334371 0.199016 18 16 0 2.157501 -0.268594 0.100642 19 8 0 2.086824 -0.738223 -1.281095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409284 0.000000 3 C 2.428951 1.405405 0.000000 4 C 2.787023 2.429247 1.407573 0.000000 5 C 2.417787 2.812474 2.436346 1.394627 0.000000 6 C 1.393053 2.436509 2.810325 2.417565 1.400198 7 H 1.089126 2.164193 3.414479 3.876085 3.403756 8 H 3.877270 3.415952 2.164374 1.090299 2.153613 9 H 3.404725 3.900784 3.421401 2.156898 1.088384 10 H 2.152825 3.419453 3.896980 3.403601 2.160886 11 C 2.488353 1.489940 2.538325 3.815229 4.301294 12 H 2.987654 2.137809 3.069020 4.301352 4.779595 13 H 2.639227 2.157906 3.409794 4.559695 4.802133 14 C 3.839582 2.568095 1.503828 2.477894 3.778157 15 H 4.421736 3.240662 2.155009 2.819778 4.118913 16 H 4.515462 3.337615 2.178090 2.770578 4.115300 17 O 4.312483 2.904995 2.474988 3.740135 4.908171 18 S 4.040270 2.767614 3.066963 4.448221 5.325262 19 O 4.301544 3.207347 3.386209 4.569442 5.383427 6 7 8 9 10 6 C 0.000000 7 H 2.151944 0.000000 8 H 3.404533 4.966286 0.000000 9 H 2.162115 4.302955 2.479953 0.000000 10 H 1.086867 2.476055 4.303047 2.491908 0.000000 11 C 3.780086 2.675148 4.698067 5.389595 4.640790 12 H 4.246380 3.064254 5.144697 5.847502 5.062150 13 H 4.012594 2.410226 5.518534 5.866815 4.691845 14 C 4.311100 4.726422 2.649716 4.633973 5.397244 15 H 4.772271 5.324179 2.771862 4.864460 5.828681 16 H 4.828971 5.437792 2.632313 4.840091 5.897524 17 O 5.137386 4.963338 4.054137 5.863389 6.201611 18 S 5.157335 4.385338 5.041181 6.370496 6.117385 19 O 5.268376 4.676840 5.110188 6.355227 6.177660 11 12 13 14 15 11 C 0.000000 12 H 1.107524 0.000000 13 H 1.106792 1.773089 0.000000 14 C 3.045239 3.467310 4.045791 0.000000 15 H 3.734415 4.349338 4.598714 1.106087 0.000000 16 H 3.853552 4.018761 4.922479 1.113507 1.809211 17 O 2.624285 2.873342 3.615152 1.428457 2.057224 18 S 1.826926 2.393847 2.427640 2.675510 3.042482 19 O 2.667099 3.568060 2.926006 3.079107 2.944838 16 17 18 19 16 H 0.000000 17 O 1.986696 0.000000 18 S 3.548376 1.687904 0.000000 19 O 4.124350 2.586076 1.461076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1216542 0.7440693 0.6224575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3754509932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000099 0.000113 0.000149 Rot= 1.000000 -0.000188 0.000090 -0.000063 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) = -0.778813943265E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001161806 0.000485247 0.000330442 2 6 -0.000431045 -0.000090538 0.000318975 3 6 -0.001966007 -0.000597198 0.000815655 4 6 0.000208252 -0.000935084 0.000245456 5 6 0.000970243 0.000539838 -0.000704010 6 6 0.000812357 0.000363915 -0.000837043 7 1 -0.000118354 -0.000072940 -0.000520838 8 1 -0.000129359 -0.000578250 -0.000262216 9 1 -0.000027875 0.000199110 0.000561513 10 1 -0.001042102 -0.000180629 0.000639052 11 6 0.000921024 0.000905898 -0.001296603 12 1 -0.000535183 -0.000206403 0.001244872 13 1 -0.000003917 0.000271739 -0.000281185 14 6 0.000274990 0.001417901 0.003070497 15 1 0.000907784 0.000093050 -0.002621209 16 1 0.000085434 -0.000874625 -0.000150240 17 8 -0.000620612 -0.000095557 -0.000716406 18 16 -0.000452486 -0.000101144 0.001875781 19 8 -0.000014950 -0.000544329 -0.001712492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003070497 RMS 0.000907418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0019507244 Current lowest Hessian eigenvalue = 0.0000075523 Pt104 Step number 1 out of a maximum of 20 Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23818 NET REACTION COORDINATE UP TO THIS POINT = 25.39308 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469962 -1.393725 0.560355 2 6 0 -0.531264 -0.326054 0.904025 3 6 0 -0.805993 1.011823 0.374730 4 6 0 -1.980170 1.183242 -0.479012 5 6 0 -2.820360 0.158486 -0.747946 6 6 0 -2.556560 -1.163000 -0.211574 7 1 0 -1.256253 -2.385630 0.957664 8 1 0 -2.154318 2.181362 -0.882091 9 1 0 -3.703116 0.286520 -1.370724 10 1 0 -3.260811 -1.957681 -0.458051 11 6 0 0.625251 -0.610795 1.580091 12 1 0 1.205009 0.141075 2.102563 13 1 0 0.860338 -1.616493 1.904246 14 6 0 0.070858 2.040094 0.556264 15 1 0 -0.006797 2.972499 0.010814 16 1 0 0.847761 2.051195 1.312872 17 8 0 1.741647 1.136418 -0.436922 18 16 0 2.028584 -0.270966 -0.276210 19 8 0 1.777408 -1.375460 -1.139670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462595 0.000000 3 C 2.502393 1.464767 0.000000 4 C 2.825130 2.508006 1.461832 0.000000 5 C 2.438153 2.864218 2.458914 1.352172 0.000000 6 C 1.352703 2.459037 2.852734 2.430761 1.450383 7 H 1.089679 2.184111 3.476382 3.914709 3.439195 8 H 3.915386 3.480179 2.182980 1.090433 2.133924 9 H 3.396950 3.950997 3.459190 2.137243 1.087890 10 H 2.135964 3.459463 3.941777 3.392032 2.180872 11 C 2.458202 1.369551 2.476740 3.774479 4.228922 12 H 3.448113 2.160867 2.790651 4.230367 4.932474 13 H 2.699253 2.145282 3.467582 4.646173 4.871572 14 C 3.763676 2.466200 1.363512 2.452082 3.687892 15 H 4.637538 3.457360 2.148348 2.708426 4.050990 16 H 4.219668 2.778521 2.166866 3.458524 4.613505 17 O 4.208398 3.017132 2.676709 3.722349 4.676001 18 S 3.768322 2.819364 3.178694 4.269187 4.890728 19 O 3.665492 3.256978 3.829685 4.593781 4.862706 6 7 8 9 10 6 C 0.000000 7 H 2.133716 0.000000 8 H 3.434552 5.004862 0.000000 9 H 2.181588 4.306845 2.495589 0.000000 10 H 1.090063 2.491112 4.305324 2.462731 0.000000 11 C 3.693091 2.660360 4.645910 5.314814 4.590164 12 H 4.604915 3.708483 4.935180 6.014530 5.559233 13 H 4.044447 2.442857 5.592453 5.930599 4.762429 14 C 4.213397 4.637821 2.653343 4.585977 5.301986 15 H 4.863445 5.582760 2.456628 4.773459 5.925801 16 H 4.923859 4.923258 3.721194 5.570122 6.007298 17 O 4.879825 4.830849 4.058156 5.589254 5.882048 18 S 4.671558 4.096878 4.886479 5.861838 5.554798 19 O 4.437318 3.823919 5.308088 5.731641 5.117348 11 12 13 14 15 11 C 0.000000 12 H 1.083699 0.000000 13 H 1.082484 1.801991 0.000000 14 C 2.895304 2.698817 3.976300 0.000000 15 H 3.962589 3.723016 5.039430 1.083016 0.000000 16 H 2.684605 2.097569 3.715080 1.084508 1.809537 17 O 2.892652 2.779869 3.719717 2.143498 2.574630 18 S 2.351741 2.550807 2.815960 3.141131 3.839951 19 O 3.051111 3.624857 3.188187 4.177860 4.838568 16 17 18 19 16 H 0.000000 17 O 2.167401 0.000000 18 S 3.051550 1.445299 0.000000 19 O 4.315225 2.608575 1.424275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487221 0.8073792 0.6867508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6963120714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.018121 0.014476 0.022766 Rot= 0.999965 -0.008305 0.000544 0.000739 Ang= -0.96 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) = -0.553583427376E-02 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064011 -0.000030967 0.000017359 2 6 -0.000364954 0.000124962 0.000076054 3 6 -0.000461824 -0.000015944 0.000170043 4 6 -0.000112561 0.000087983 0.000045183 5 6 -0.000067298 -0.000146237 -0.000077711 6 6 -0.000051347 -0.000012647 -0.000112129 7 1 0.000002052 -0.000007847 -0.000010274 8 1 -0.000019877 -0.000000641 -0.000010561 9 1 0.000004152 -0.000016316 -0.000018229 10 1 0.000004851 -0.000005137 -0.000013510 11 6 -0.000611790 0.000085439 0.001215957 12 1 -0.000069857 -0.000051790 -0.000005701 13 1 -0.000089247 0.000011337 0.000136522 14 6 -0.000881440 0.000851833 0.000973693 15 1 -0.000210759 0.000091980 0.000214353 16 1 -0.000145414 0.000060355 -0.000105130 17 8 0.001656387 -0.000078192 -0.000837239 18 16 0.001149893 -0.000579112 -0.001536669 19 8 0.000205021 -0.000369060 -0.000122011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656387 RMS 0.000470466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt105 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 0.26580 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470607 -1.394564 0.559592 2 6 0 -0.531976 -0.325896 0.907174 3 6 0 -0.808287 1.015428 0.377201 4 6 0 -1.983050 1.183553 -0.479372 5 6 0 -2.820716 0.158352 -0.749071 6 6 0 -2.556183 -1.164232 -0.212108 7 1 0 -1.256045 -2.386514 0.956511 8 1 0 -2.157346 2.181486 -0.882988 9 1 0 -3.702868 0.284388 -1.373237 10 1 0 -3.260275 -1.958618 -0.459785 11 6 0 0.613959 -0.609833 1.593921 12 1 0 1.205146 0.143502 2.100998 13 1 0 0.850825 -1.614527 1.919172 14 6 0 0.054735 2.048730 0.567929 15 1 0 -0.031709 2.986703 0.033710 16 1 0 0.848598 2.052285 1.306599 17 8 0 1.757552 1.132237 -0.444359 18 16 0 2.033538 -0.272085 -0.283300 19 8 0 1.779289 -1.378645 -1.140812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464204 0.000000 3 C 2.505992 1.468457 0.000000 4 C 2.826434 2.511286 1.463575 0.000000 5 C 2.438635 2.866352 2.460272 1.351096 0.000000 6 C 1.351684 2.460287 2.855406 2.431462 1.451735 7 H 1.089746 2.184687 3.479841 3.916079 3.439993 8 H 3.916731 3.483313 2.183513 1.090484 2.133323 9 H 3.396719 3.953135 3.460788 2.136649 1.087962 10 H 2.135462 3.460921 3.944330 3.391891 2.181389 11 C 2.455820 1.365800 2.478843 3.776139 4.228086 12 H 3.449816 2.159431 2.790277 4.231384 4.932614 13 H 2.699239 2.144027 3.470878 4.648991 4.872663 14 C 3.766034 2.469446 1.359742 2.449069 3.684595 15 H 4.641388 3.462155 2.146389 2.705981 4.048565 16 H 4.221078 2.778717 2.164283 3.458701 4.612659 17 O 4.220622 3.032281 2.696689 3.741117 4.690612 18 S 3.774846 2.828778 3.189031 4.276716 4.895509 19 O 3.667895 3.262587 3.838163 4.599734 4.865786 6 7 8 9 10 6 C 0.000000 7 H 2.133074 0.000000 8 H 3.435547 5.006269 0.000000 9 H 2.182111 4.306784 2.495589 0.000000 10 H 1.090018 2.491170 4.305347 2.461983 0.000000 11 C 3.690379 2.657029 4.648297 5.314005 4.587659 12 H 4.605239 3.710565 4.935981 6.014879 5.560261 13 H 4.043863 2.441635 5.595616 5.931439 4.762246 14 C 4.212894 4.641178 2.648790 4.582643 5.301351 15 H 4.864531 5.587667 2.450927 4.770683 5.926498 16 H 4.923920 4.924939 3.721113 5.569814 6.007519 17 O 4.892445 4.840022 4.076731 5.603378 5.893404 18 S 4.676167 4.102353 4.893173 5.865491 5.558777 19 O 4.439007 3.824633 5.313953 5.733564 5.118337 11 12 13 14 15 11 C 0.000000 12 H 1.083579 0.000000 13 H 1.082269 1.802573 0.000000 14 C 2.904022 2.702525 3.984855 0.000000 15 H 3.973187 3.726564 5.050263 1.082892 0.000000 16 H 2.687839 2.098011 3.717629 1.084372 1.807850 17 O 2.914995 2.785963 3.735391 2.182721 2.620887 18 S 2.377653 2.558089 2.837577 3.166454 3.871103 19 O 3.070477 3.627106 3.206429 4.200093 4.869854 16 17 18 19 16 H 0.000000 17 O 2.176818 0.000000 18 S 3.055250 1.440218 0.000000 19 O 4.315934 2.605772 1.422830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396834 0.8038470 0.6844986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3118984282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000372 0.000179 0.000253 Rot= 1.000000 -0.000030 0.000028 -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) = -0.585016947593E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093778 -0.000029247 0.000030456 2 6 -0.000602679 0.000245433 0.000123024 3 6 -0.000778479 -0.000032350 0.000301623 4 6 -0.000218922 0.000140862 0.000118130 5 6 -0.000118086 -0.000253214 -0.000135442 6 6 -0.000078504 -0.000026607 -0.000204457 7 1 0.000004711 -0.000009359 -0.000016401 8 1 -0.000034167 -0.000001791 -0.000010821 9 1 0.000009146 -0.000026025 -0.000029716 10 1 0.000009994 -0.000010161 -0.000023659 11 6 -0.000977996 0.000222359 0.001902342 12 1 -0.000130860 -0.000083909 0.000015966 13 1 -0.000146611 0.000025172 0.000221255 14 6 -0.001362083 0.001310284 0.001517270 15 1 -0.000315877 0.000088724 0.000355323 16 1 -0.000248833 0.000110085 -0.000147880 17 8 0.002669666 -0.000089162 -0.001280878 18 16 0.001885925 -0.000940663 -0.002528174 19 8 0.000339876 -0.000640432 -0.000207963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669666 RMS 0.000754871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt106 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 0.53103 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471184 -1.395139 0.558946 2 6 0 -0.533375 -0.325298 0.910132 3 6 0 -0.811299 1.018658 0.379868 4 6 0 -1.986206 1.183921 -0.479220 5 6 0 -2.821226 0.157873 -0.750275 6 6 0 -2.555867 -1.165426 -0.212962 7 1 0 -1.255569 -2.387191 0.955180 8 1 0 -2.160908 2.181585 -0.883422 9 1 0 -3.702431 0.282017 -1.376268 10 1 0 -3.259304 -1.959893 -0.462054 11 6 0 0.602967 -0.608136 1.607705 12 1 0 1.203379 0.146187 2.101404 13 1 0 0.839759 -1.611618 1.936085 14 6 0 0.039561 2.056918 0.579463 15 1 0 -0.058103 3.001049 0.058306 16 1 0 0.847299 2.054820 1.302069 17 8 0 1.773577 1.129059 -0.451472 18 16 0 2.038817 -0.273624 -0.290679 19 8 0 1.781256 -1.382416 -1.142159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465393 0.000000 3 C 2.508771 1.471272 0.000000 4 C 2.827470 2.513714 1.464838 0.000000 5 C 2.438958 2.867868 2.461296 1.350372 0.000000 6 C 1.350979 2.461225 2.857479 2.432044 1.452667 7 H 1.089798 2.185176 3.482552 3.917164 3.440524 8 H 3.917793 3.485709 2.183975 1.090521 2.132876 9 H 3.396523 3.954665 3.461979 2.136248 1.088027 10 H 2.135125 3.462006 3.946305 3.391849 2.181723 11 C 2.453849 1.363040 2.480764 3.777637 4.227521 12 H 3.450819 2.158180 2.789950 4.232017 4.932510 13 H 2.698858 2.143057 3.473637 4.651324 4.873442 14 C 3.768219 2.472358 1.357124 2.446767 3.682211 15 H 4.644773 3.466422 2.144897 2.703419 4.046271 16 H 4.222537 2.779360 2.162183 3.458353 4.611790 17 O 4.233320 3.048139 2.717518 3.760286 4.705816 18 S 3.781503 2.839153 3.200436 4.284950 4.900759 19 O 3.670461 3.269085 3.847476 4.606446 4.869179 6 7 8 9 10 6 C 0.000000 7 H 2.132613 0.000000 8 H 3.436277 5.007376 0.000000 9 H 2.182426 4.306676 2.495506 0.000000 10 H 1.089976 2.491203 4.305330 2.461364 0.000000 11 C 3.688310 2.654238 4.650513 5.313466 4.585661 12 H 4.605274 3.711907 4.936646 6.014951 5.560794 13 H 4.043237 2.440099 5.598394 5.932034 4.761794 14 C 4.212800 4.644204 2.645306 4.580138 5.301136 15 H 4.865381 5.592087 2.445438 4.767837 5.927007 16 H 4.924109 4.926850 3.720451 5.569234 6.007849 17 O 4.905674 4.849578 4.095677 5.617775 5.905221 18 S 4.681076 4.107592 4.900724 5.869342 5.562640 19 O 4.440847 3.825011 5.320687 5.735501 5.118913 11 12 13 14 15 11 C 0.000000 12 H 1.083160 0.000000 13 H 1.082072 1.802616 0.000000 14 C 2.911567 2.705859 3.992354 0.000000 15 H 3.982947 3.730393 5.060524 1.082833 0.000000 16 H 2.691551 2.099670 3.720860 1.083792 1.806114 17 O 2.937412 2.794341 3.752833 2.220486 2.668197 18 S 2.403628 2.568319 2.861197 3.191488 3.904145 19 O 3.090248 3.631979 3.227156 4.222145 4.902972 16 17 18 19 16 H 0.000000 17 O 2.188591 0.000000 18 S 3.062387 1.436568 0.000000 19 O 4.319852 2.604730 1.421540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304798 0.8001612 0.6821208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9106958501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000442 0.000206 0.000326 Rot= 1.000000 -0.000034 0.000041 -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) = -0.627518020246E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012945 -0.000038666 -0.000025690 2 6 -0.000500660 0.000247487 0.000306151 3 6 -0.000742750 0.000219818 0.000419479 4 6 -0.000411106 0.000106616 0.000132181 5 6 -0.000123054 -0.000207034 -0.000181967 6 6 -0.000019716 -0.000112948 -0.000219942 7 1 0.000006739 -0.000005218 -0.000016195 8 1 -0.000042952 -0.000001111 -0.000000588 9 1 0.000010556 -0.000028091 -0.000033176 10 1 0.000014729 -0.000014837 -0.000029758 11 6 -0.001432825 0.000341652 0.002124116 12 1 -0.000096016 -0.000026521 0.000041136 13 1 -0.000151206 0.000037938 0.000224169 14 6 -0.001962068 0.001393587 0.001718759 15 1 -0.000305550 0.000024776 0.000376488 16 1 -0.000157511 0.000096217 -0.000080783 17 8 0.003245933 -0.000392201 -0.001422475 18 16 0.002237567 -0.000855959 -0.003070884 19 8 0.000416943 -0.000785503 -0.000261021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003245933 RMS 0.000899044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt107 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26515 NET REACTION COORDINATE UP TO THIS POINT = 0.79619 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471811 -1.395581 0.558320 2 6 0 -0.535190 -0.324406 0.913315 3 6 0 -0.814831 1.021926 0.382863 4 6 0 -1.989747 1.184305 -0.478737 5 6 0 -2.821889 0.157260 -0.751541 6 6 0 -2.555514 -1.166714 -0.214063 7 1 0 -1.255036 -2.387670 0.953949 8 1 0 -2.164964 2.181779 -0.883252 9 1 0 -3.702128 0.279606 -1.379330 10 1 0 -3.258072 -1.961412 -0.464684 11 6 0 0.591867 -0.605931 1.621405 12 1 0 1.200827 0.149160 2.102710 13 1 0 0.828952 -1.608334 1.952254 14 6 0 0.024656 2.064688 0.590900 15 1 0 -0.082217 3.013529 0.080944 16 1 0 0.844819 2.057678 1.298911 17 8 0 1.789965 1.125990 -0.458291 18 16 0 2.044344 -0.275221 -0.298334 19 8 0 1.783345 -1.386387 -1.143552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466525 0.000000 3 C 2.511324 1.473834 0.000000 4 C 2.828349 2.515900 1.465997 0.000000 5 C 2.439214 2.869275 2.462275 1.349705 0.000000 6 C 1.350322 2.462148 2.859447 2.432578 1.453529 7 H 1.089841 2.185609 3.485005 3.918086 3.440988 8 H 3.918686 3.487804 2.184300 1.090544 2.132504 9 H 3.396329 3.956077 3.463069 2.135836 1.088075 10 H 2.134814 3.463056 3.948172 3.391811 2.182043 11 C 2.452033 1.360480 2.482479 3.778925 4.226945 12 H 3.451718 2.157007 2.789708 4.232630 4.932449 13 H 2.698486 2.142136 3.476101 4.653344 4.874061 14 C 3.770138 2.474905 1.354759 2.444794 3.680115 15 H 4.647485 3.469847 2.143446 2.701476 4.044392 16 H 4.223772 2.779827 2.160178 3.457973 4.610932 17 O 4.246293 3.064523 2.739222 3.780218 4.721614 18 S 3.788458 2.850352 3.212709 4.293793 4.906390 19 O 3.673213 3.276295 3.857516 4.613747 4.872853 6 7 8 9 10 6 C 0.000000 7 H 2.132189 0.000000 8 H 3.436967 5.008307 0.000000 9 H 2.182753 4.306601 2.495441 0.000000 10 H 1.089928 2.491259 4.305358 2.460878 0.000000 11 C 3.686384 2.651630 4.652392 5.312907 4.583790 12 H 4.605329 3.713007 4.937211 6.015030 5.561278 13 H 4.042594 2.438643 5.600766 5.932491 4.761305 14 C 4.212743 4.646817 2.642210 4.577908 5.300948 15 H 4.866072 5.595587 2.441171 4.765552 5.927377 16 H 4.924232 4.928439 3.719682 5.568595 6.008084 17 O 4.919282 4.859245 4.115428 5.632741 5.917328 18 S 4.686210 4.112975 4.908895 5.873528 5.566555 19 O 4.442736 3.825420 5.328105 5.737729 5.119316 11 12 13 14 15 11 C 0.000000 12 H 1.082889 0.000000 13 H 1.081888 1.802696 0.000000 14 C 2.918197 2.708910 3.998908 0.000000 15 H 3.990977 3.733410 5.068890 1.082486 0.000000 16 H 2.694958 2.101255 3.723809 1.083511 1.804575 17 O 2.959750 2.803571 3.769722 2.257935 2.712682 18 S 2.429908 2.580045 2.884357 3.216372 3.934716 19 O 3.110260 3.638057 3.247175 4.243964 4.933455 16 17 18 19 16 H 0.000000 17 O 2.202068 0.000000 18 S 3.071232 1.433069 0.000000 19 O 4.325280 2.604164 1.420284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214394 0.7963350 0.6796570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5070568744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000439 0.000196 0.000325 Rot= 1.000000 -0.000031 0.000044 -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) = -0.675467379455E-02 A.U. after 14 cycles NFock= 13 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018938 -0.000006511 -0.000009896 2 6 -0.000655823 0.000328544 0.000338910 3 6 -0.000903075 0.000168178 0.000495692 4 6 -0.000481281 0.000121750 0.000197004 5 6 -0.000154784 -0.000247699 -0.000196600 6 6 -0.000020785 -0.000119758 -0.000279161 7 1 0.000008902 -0.000005471 -0.000020087 8 1 -0.000062696 0.000000756 0.000003639 9 1 0.000010341 -0.000036939 -0.000043974 10 1 0.000021904 -0.000021596 -0.000042481 11 6 -0.001456659 0.000433283 0.002215423 12 1 -0.000122350 -0.000012871 0.000062918 13 1 -0.000188519 0.000052004 0.000276574 14 6 -0.001934218 0.001355602 0.001779113 15 1 -0.000376506 0.000129278 0.000395970 16 1 -0.000176414 0.000103934 -0.000042119 17 8 0.003511943 -0.000284253 -0.001461132 18 16 0.002494132 -0.001046826 -0.003358940 19 8 0.000466949 -0.000911405 -0.000310854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511943 RMS 0.000964309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt108 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 1.06176 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472377 -1.395763 0.557837 2 6 0 -0.537524 -0.323131 0.916312 3 6 0 -0.818860 1.024856 0.385949 4 6 0 -1.993579 1.184767 -0.477763 5 6 0 -2.822667 0.156404 -0.752862 6 6 0 -2.555111 -1.167975 -0.215490 7 1 0 -1.254205 -2.387976 0.952492 8 1 0 -2.169820 2.182011 -0.882471 9 1 0 -3.701567 0.276844 -1.383001 10 1 0 -3.256172 -1.963312 -0.468148 11 6 0 0.581275 -0.602965 1.634686 12 1 0 1.196856 0.153011 2.105088 13 1 0 0.816333 -1.603761 1.971323 14 6 0 0.010679 2.071953 0.602038 15 1 0 -0.109408 3.027387 0.106872 16 1 0 0.841381 2.061113 1.296817 17 8 0 1.806307 1.123622 -0.464749 18 16 0 2.050030 -0.277222 -0.306071 19 8 0 1.785499 -1.390791 -1.145181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467308 0.000000 3 C 2.513171 1.475637 0.000000 4 C 2.829002 2.517399 1.466811 0.000000 5 C 2.439352 2.870187 2.462994 1.349295 0.000000 6 C 1.349902 2.462802 2.860910 2.433002 1.454076 7 H 1.089880 2.185984 3.486821 3.918775 3.441246 8 H 3.919360 3.489377 2.184718 1.090571 2.132156 9 H 3.396139 3.957016 3.463915 2.135651 1.088139 10 H 2.134639 3.463808 3.949572 3.391848 2.182243 11 C 2.450637 1.358706 2.483853 3.779987 4.226565 12 H 3.452172 2.155916 2.789026 4.232554 4.931983 13 H 2.698036 2.141493 3.478059 4.655053 4.874596 14 C 3.771799 2.477039 1.353234 2.443382 3.678713 15 H 4.650302 3.473391 2.142740 2.699471 4.042704 16 H 4.224874 2.780429 2.158682 3.457472 4.610244 17 O 4.259431 3.081228 2.761330 3.800400 4.737712 18 S 3.795369 2.862126 3.225652 4.303215 4.912314 19 O 3.676146 3.284218 3.868126 4.621728 4.876774 6 7 8 9 10 6 C 0.000000 7 H 2.131886 0.000000 8 H 3.437400 5.009014 0.000000 9 H 2.182876 4.306434 2.495283 0.000000 10 H 1.089900 2.491271 4.305290 2.460413 0.000000 11 C 3.685011 2.649649 4.654106 5.312555 4.582407 12 H 4.605143 3.713865 4.937293 6.014703 5.561459 13 H 4.042115 2.437240 5.602975 5.932924 4.760840 14 C 4.212928 4.649056 2.640162 4.576414 5.301035 15 H 4.866872 5.599267 2.436957 4.763278 5.927887 16 H 4.924453 4.929953 3.719039 5.568071 6.008414 17 O 4.933104 4.868945 4.135731 5.647734 5.929407 18 S 4.691372 4.117916 4.918048 5.877724 5.570004 19 O 4.444645 3.825495 5.336523 5.739814 5.119044 11 12 13 14 15 11 C 0.000000 12 H 1.082459 0.000000 13 H 1.081744 1.802482 0.000000 14 C 2.923548 2.710815 4.004360 0.000000 15 H 3.998839 3.736472 5.077470 1.082803 0.000000 16 H 2.697985 2.102502 3.726511 1.083006 1.803789 17 O 2.981515 2.813819 3.788550 2.293828 2.760622 18 S 2.455583 2.593587 2.910024 3.240716 3.969148 19 O 3.130253 3.646103 3.270663 4.265367 4.967756 16 17 18 19 16 H 0.000000 17 O 2.216548 0.000000 18 S 3.081865 1.430714 0.000000 19 O 4.332476 2.604935 1.419196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124318 0.7924469 0.6771230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0948564201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000510 0.000236 0.000404 Rot= 1.000000 -0.000038 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) = -0.725350798007E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087917 -0.000019490 -0.000073807 2 6 -0.000391606 0.000240286 0.000507634 3 6 -0.000712402 0.000502235 0.000529281 4 6 -0.000674320 0.000067439 0.000205168 5 6 -0.000141757 -0.000154671 -0.000225307 6 6 0.000070436 -0.000216805 -0.000266908 7 1 0.000010267 0.000003514 -0.000013041 8 1 -0.000054518 0.000001145 0.000020828 9 1 0.000012058 -0.000027191 -0.000032528 10 1 0.000026898 -0.000019682 -0.000039957 11 6 -0.001789512 0.000540369 0.002142070 12 1 -0.000053320 0.000041640 0.000061034 13 1 -0.000136671 0.000071328 0.000186463 14 6 -0.002391460 0.001358218 0.001762377 15 1 -0.000225913 -0.000132766 0.000369444 16 1 -0.000067836 0.000074793 -0.000012810 17 8 0.003623961 -0.000650001 -0.001369908 18 16 0.002498624 -0.000767461 -0.003419468 19 8 0.000484987 -0.000912900 -0.000330564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003623961 RMS 0.000994898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt109 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 1.32731 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473126 -1.395992 0.557276 2 6 0 -0.540056 -0.321756 0.919990 3 6 0 -0.823334 1.028296 0.389511 4 6 0 -1.997966 1.185227 -0.476637 5 6 0 -2.823655 0.155598 -0.754207 6 6 0 -2.554606 -1.169472 -0.217096 7 1 0 -1.253639 -2.388105 0.951548 8 1 0 -2.174981 2.182471 -0.881016 9 1 0 -3.701654 0.274381 -1.385940 10 1 0 -3.254357 -1.965294 -0.471573 11 6 0 0.570089 -0.599835 1.648008 12 1 0 1.193325 0.156679 2.107381 13 1 0 0.806687 -1.599794 1.985307 14 6 0 -0.003795 2.078990 0.613158 15 1 0 -0.128363 3.036007 0.124917 16 1 0 0.837001 2.064209 1.295858 17 8 0 1.823341 1.120571 -0.470949 18 16 0 2.055961 -0.278929 -0.314067 19 8 0 1.787812 -1.394974 -1.146710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468388 0.000000 3 C 2.515462 1.477936 0.000000 4 C 2.829687 2.519339 1.467856 0.000000 5 C 2.439539 2.871520 2.463936 1.348683 0.000000 6 C 1.349283 2.463737 2.862771 2.433479 1.454883 7 H 1.089913 2.186320 3.488960 3.919495 3.441652 8 H 3.920037 3.491097 2.184791 1.090574 2.131918 9 H 3.395965 3.958333 3.464873 2.135188 1.088154 10 H 2.134343 3.464837 3.951319 3.391803 2.182560 11 C 2.449140 1.356377 2.485207 3.780935 4.225969 12 H 3.453053 2.154856 2.788854 4.233131 4.932019 13 H 2.697842 2.140560 3.479998 4.656564 4.875009 14 C 3.773269 2.478972 1.351155 2.441963 3.677056 15 H 4.651660 3.475083 2.141004 2.698642 4.041561 16 H 4.225539 2.780358 2.156685 3.457077 4.609334 17 O 4.272825 3.098494 2.784563 3.821858 4.754575 18 S 3.802831 2.874723 3.239475 4.313294 4.918658 19 O 3.679305 3.292721 3.879471 4.630178 4.880979 6 7 8 9 10 6 C 0.000000 7 H 2.131504 0.000000 8 H 3.438085 5.009723 0.000000 9 H 2.183261 4.306444 2.495293 0.000000 10 H 1.089836 2.491368 4.305421 2.460139 0.000000 11 C 3.683316 2.647442 4.655384 5.311957 4.580774 12 H 4.605307 3.714769 4.937594 6.014812 5.561982 13 H 4.041540 2.436193 5.604612 5.933210 4.760454 14 C 4.212893 4.650973 2.637673 4.574623 5.300851 15 H 4.867205 5.600942 2.434969 4.762109 5.927955 16 H 4.924299 4.930762 3.718172 5.567308 6.008320 17 O 4.947238 4.878741 4.157206 5.663817 5.941850 18 S 4.696786 4.123574 4.927555 5.882618 5.573878 19 O 4.446530 3.826150 5.345319 5.742666 5.119037 11 12 13 14 15 11 C 0.000000 12 H 1.082479 0.000000 13 H 1.081511 1.802661 0.000000 14 C 2.928542 2.713130 4.009129 0.000000 15 H 4.003372 3.737318 5.081930 1.081563 0.000000 16 H 2.700441 2.103379 3.728427 1.083159 1.802060 17 O 3.003401 2.823790 3.803573 2.330725 2.798767 18 S 2.482042 2.607165 2.931295 3.265290 3.994093 19 O 3.150483 3.653786 3.288479 4.286655 4.992229 16 17 18 19 16 H 0.000000 17 O 2.232695 0.000000 18 S 3.093221 1.427349 0.000000 19 O 4.340061 2.604973 1.418011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6038413 0.7883976 0.6745067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6929201635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000411 0.000172 0.000296 Rot= 1.000000 -0.000024 0.000044 -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) = -0.774424253058E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090452 0.000083617 0.000070900 2 6 -0.001052009 0.000522625 0.000258249 3 6 -0.001248220 -0.000148425 0.000574801 4 6 -0.000507988 0.000168087 0.000345271 5 6 -0.000215356 -0.000355603 -0.000181451 6 6 -0.000047226 -0.000071253 -0.000402040 7 1 0.000012406 -0.000004783 -0.000025020 8 1 -0.000098641 0.000004134 0.000014427 9 1 0.000007545 -0.000049902 -0.000059125 10 1 0.000036885 -0.000032635 -0.000065676 11 6 -0.001088330 0.000589395 0.002057497 12 1 -0.000210284 -0.000018196 0.000110827 13 1 -0.000236885 0.000055160 0.000361072 14 6 -0.001366075 0.001038677 0.001651274 15 1 -0.000494359 0.000445354 0.000336891 16 1 -0.000252527 0.000122307 0.000048344 17 8 0.003516609 0.000110051 -0.001330139 18 16 0.002653526 -0.001447772 -0.003390074 19 8 0.000500477 -0.001010837 -0.000376027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003516609 RMS 0.000961477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt110 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.59299 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473278 -1.395470 0.557191 2 6 0 -0.543314 -0.319626 0.921954 3 6 0 -0.828096 1.030029 0.392370 4 6 0 -2.002123 1.185925 -0.474494 5 6 0 -2.824510 0.154213 -0.755544 6 6 0 -2.553926 -1.170490 -0.219246 7 1 0 -1.251772 -2.387999 0.949337 8 1 0 -2.182194 2.182892 -0.878364 9 1 0 -3.700108 0.270606 -1.391313 10 1 0 -3.250273 -1.968174 -0.477528 11 6 0 0.561674 -0.595037 1.659465 12 1 0 1.185144 0.163121 2.112801 13 1 0 0.788400 -1.591523 2.014088 14 6 0 -0.014917 2.084963 0.623149 15 1 0 -0.167343 3.055928 0.162758 16 1 0 0.831386 2.069479 1.296285 17 8 0 1.838604 1.119924 -0.476543 18 16 0 2.061536 -0.282103 -0.321357 19 8 0 1.789905 -1.400203 -1.149060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468103 0.000000 3 C 2.515248 1.477542 0.000000 4 C 2.829779 2.518903 1.467683 0.000000 5 C 2.439389 2.870954 2.463824 1.348977 0.000000 6 C 1.349545 2.463507 2.862665 2.433584 1.454534 7 H 1.089935 2.186511 3.488930 3.919599 3.441361 8 H 3.920211 3.491370 2.185735 1.090633 2.131477 9 H 3.395769 3.957894 3.465068 2.135771 1.088311 10 H 2.134560 3.464663 3.951315 3.392084 2.182452 11 C 2.448823 1.356751 2.485525 3.781357 4.226096 12 H 3.452005 2.153771 2.786495 4.230709 4.929991 13 H 2.697438 2.141014 3.480742 4.657711 4.875610 14 C 3.774199 2.480027 1.351815 2.441736 3.677281 15 H 4.655748 3.480244 2.143264 2.696186 4.040268 16 H 4.226536 2.781680 2.156710 3.456168 4.609102 17 O 4.285367 3.114744 2.806132 3.841294 4.770227 18 S 3.808719 2.886602 3.252856 4.323410 4.924665 19 O 3.682347 3.301614 3.890497 4.639242 4.885068 6 7 8 9 10 6 C 0.000000 7 H 2.131553 0.000000 8 H 3.437702 5.009912 0.000000 9 H 2.182712 4.305946 2.494798 0.000000 10 H 1.089913 2.491225 4.304975 2.459572 0.000000 11 C 3.683431 2.647184 4.656853 5.312191 4.580741 12 H 4.604086 3.714893 4.936143 6.012991 5.561039 13 H 4.041806 2.435236 5.606863 5.933884 4.760347 14 C 4.213570 4.652268 2.638412 4.574995 5.301598 15 H 4.868708 5.606339 2.430175 4.759578 5.929252 16 H 4.924893 4.932447 3.718014 5.567186 6.009077 17 O 4.960496 4.887646 4.178298 5.677629 5.952564 18 S 4.701292 4.126435 4.939201 5.886156 5.575172 19 O 4.448167 3.825024 5.356250 5.743739 5.116341 11 12 13 14 15 11 C 0.000000 12 H 1.081218 0.000000 13 H 1.081733 1.801646 0.000000 14 C 2.930667 2.711584 4.012054 0.000000 15 H 4.012623 3.741687 5.093100 1.085342 0.000000 16 H 2.702645 2.103816 3.730955 1.081472 1.804279 17 O 3.022279 2.836756 3.828592 2.361390 2.860181 18 S 2.504230 2.625150 2.964753 3.287362 4.042860 19 O 3.169331 3.667350 3.323420 4.306331 5.040713 16 17 18 19 16 H 0.000000 17 O 2.249235 0.000000 18 S 3.108049 1.428097 0.000000 19 O 4.351685 2.608772 1.417400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951491 0.7846732 0.6719941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2746597241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000741 0.000380 0.000665 Rot= 1.000000 -0.000062 0.000089 -0.000102 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) = -0.816678996466E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000518171 -0.000164984 -0.000382200 2 6 0.000961854 -0.000312033 0.001158811 3 6 0.000308986 0.001995744 0.000493383 4 6 -0.001317436 -0.000157103 0.000096929 5 6 -0.000047159 0.000270580 -0.000320826 6 6 0.000444064 -0.000608698 -0.000119907 7 1 0.000009280 0.000030054 0.000018955 8 1 0.000041507 -0.000004794 0.000059736 9 1 0.000024014 0.000033516 0.000044217 10 1 0.000026661 0.000017917 0.000012585 11 6 -0.003189955 0.000639174 0.001891468 12 1 0.000356431 0.000248819 -0.000030430 13 1 0.000128365 0.000179272 -0.000319486 14 6 -0.004420751 0.001777347 0.001594608 15 1 0.000535677 -0.001586176 0.000311297 16 1 0.000464188 -0.000059545 -0.000021639 17 8 0.003596068 -0.002185020 -0.001019577 18 16 0.002133432 0.000582705 -0.003142472 19 8 0.000462943 -0.000696773 -0.000325452 ------------------------------------------------------------------- Cartesian Forces: Max 0.004420751 RMS 0.001234411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt111 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26509 NET REACTION COORDINATE UP TO THIS POINT = 1.85808 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474086 -1.396023 0.556244 2 6 0 -0.545032 -0.318559 0.926498 3 6 0 -0.832276 1.034706 0.396212 4 6 0 -2.007111 1.186427 -0.473420 5 6 0 -2.825532 0.153840 -0.756844 6 6 0 -2.552907 -1.172410 -0.220965 7 1 0 -1.251463 -2.387977 0.949278 8 1 0 -2.187144 2.183927 -0.875839 9 1 0 -3.701171 0.269042 -1.392566 10 1 0 -3.248639 -1.969971 -0.480501 11 6 0 0.549762 -0.591989 1.672470 12 1 0 1.184857 0.167007 2.112209 13 1 0 0.785726 -1.588595 2.018033 14 6 0 -0.030558 2.091911 0.634100 15 1 0 -0.170055 3.054157 0.165961 16 1 0 0.828520 2.070748 1.294756 17 8 0 1.855247 1.114631 -0.482099 18 16 0 2.067196 -0.283031 -0.329110 19 8 0 1.792187 -1.403357 -1.150307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470087 0.000000 3 C 2.519122 1.481567 0.000000 4 C 2.830790 2.522385 1.469529 0.000000 5 C 2.439812 2.873583 2.465468 1.347730 0.000000 6 C 1.348300 2.465217 2.865805 2.434284 1.456170 7 H 1.089958 2.186790 3.492329 3.920642 3.442293 8 H 3.921142 3.493907 2.185060 1.090578 2.131420 9 H 3.395617 3.960372 3.466486 2.134541 1.088190 10 H 2.133846 3.466454 3.954178 3.391798 2.183108 11 C 2.447119 1.352706 2.486967 3.782223 4.224978 12 H 3.454571 2.152719 2.786821 4.232416 4.931009 13 H 2.698270 2.139008 3.482807 4.659187 4.876188 14 C 3.775648 2.482045 1.347970 2.439931 3.674605 15 H 4.653700 3.477677 2.137694 2.696664 4.039178 16 H 4.226807 2.780476 2.153836 3.456772 4.608220 17 O 4.297208 3.130418 2.828533 3.863035 4.786261 18 S 3.816187 2.898543 3.266415 4.333603 4.930781 19 O 3.685228 3.309456 3.901754 4.647561 4.889070 6 7 8 9 10 6 C 0.000000 7 H 2.130922 0.000000 8 H 3.439134 5.010874 0.000000 9 H 2.183791 4.306396 2.495210 0.000000 10 H 1.089727 2.491528 4.305570 2.459639 0.000000 11 C 3.680834 2.644426 4.657279 5.310956 4.578425 12 H 4.605281 3.716989 4.936272 6.013911 5.562797 13 H 4.041385 2.435445 5.607528 5.934244 4.760696 14 C 4.212977 4.653960 2.634244 4.572048 5.300686 15 H 4.867398 5.603557 2.431315 4.759690 5.927685 16 H 4.924382 4.932131 3.717327 5.566502 6.008509 17 O 4.972984 4.895789 4.199922 5.693659 5.963592 18 S 4.706171 4.132623 4.948151 5.891501 5.579139 19 O 4.449365 3.826427 5.364607 5.747398 5.116603 11 12 13 14 15 11 C 0.000000 12 H 1.082955 0.000000 13 H 1.080886 1.802862 0.000000 14 C 2.935695 2.714276 4.015933 0.000000 15 H 4.010248 3.736215 5.089090 1.079134 0.000000 16 H 2.703802 2.102245 3.730382 1.083942 1.799562 17 O 3.042863 2.842155 3.834314 2.399424 2.878123 18 S 2.530689 2.634596 2.975861 3.311902 4.048112 19 O 3.189045 3.671362 3.329513 4.327055 5.045036 16 17 18 19 16 H 0.000000 17 O 2.263966 0.000000 18 S 3.116334 1.421895 0.000000 19 O 4.356190 2.605905 1.416024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5878386 0.7808029 0.6695462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9391430363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000130 0.000045 0.000034 Rot= 1.000000 0.000009 0.000010 -0.000026 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) = -0.860233505296E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491596 0.000264441 0.000331617 2 6 -0.002255285 0.001063653 -0.000360812 3 6 -0.002200902 -0.001435176 0.000602291 4 6 -0.000217125 0.000362394 0.000643746 5 6 -0.000331612 -0.000773388 -0.000114699 6 6 -0.000237779 0.000200814 -0.000704048 7 1 0.000006588 -0.000021826 -0.000032817 8 1 -0.000131881 0.000006100 -0.000011015 9 1 -0.000015486 -0.000063049 -0.000064354 10 1 0.000025989 -0.000039396 -0.000073147 11 6 0.000247576 0.000899608 0.002065324 12 1 -0.000530302 -0.000271176 0.000144152 13 1 -0.000252894 -0.000084987 0.000477235 14 6 0.000480663 0.000491878 0.001779916 15 1 -0.000733605 0.001485322 -0.000002913 16 1 -0.000746307 0.000188033 0.000039249 17 8 0.003161082 0.001598832 -0.001211382 18 16 0.002747440 -0.002762503 -0.003078804 19 8 0.000492244 -0.001109576 -0.000429537 ------------------------------------------------------------------- Cartesian Forces: Max 0.003161082 RMS 0.001101041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt112 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26017 NET REACTION COORDINATE UP TO THIS POINT = 2.11825 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473955 -1.395127 0.556212 2 6 0 -0.549695 -0.315561 0.928876 3 6 0 -0.838573 1.036081 0.399674 4 6 0 -2.012506 1.187519 -0.469924 5 6 0 -2.826902 0.152046 -0.758060 6 6 0 -2.551647 -1.173597 -0.224372 7 1 0 -1.249276 -2.387472 0.947180 8 1 0 -2.199516 2.185559 -0.868307 9 1 0 -3.701030 0.264671 -1.396847 10 1 0 -3.241947 -1.974268 -0.489971 11 6 0 0.542268 -0.585725 1.683158 12 1 0 1.174143 0.175154 2.119196 13 1 0 0.769419 -1.579146 2.044398 14 6 0 -0.039934 2.096773 0.642935 15 1 0 -0.202196 3.070435 0.195248 16 1 0 0.816945 2.078045 1.299894 17 8 0 1.871269 1.115187 -0.487012 18 16 0 2.072877 -0.287052 -0.336090 19 8 0 1.794391 -1.408941 -1.153347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469217 0.000000 3 C 2.517735 1.480014 0.000000 4 C 2.830734 2.521053 1.468759 0.000000 5 C 2.439573 2.872296 2.464816 1.348506 0.000000 6 C 1.349002 2.464553 2.864740 2.434305 1.455306 7 H 1.089993 2.186907 3.491297 3.920620 3.441787 8 H 3.921353 3.493906 2.186605 1.090764 2.130949 9 H 3.395472 3.959365 3.466442 2.135872 1.088500 10 H 2.134408 3.465928 3.953464 3.392466 2.182966 11 C 2.447509 1.354368 2.486827 3.782463 4.225537 12 H 3.452698 2.151576 2.783699 4.228848 4.928235 13 H 2.698386 2.140350 3.482839 4.659974 4.876917 14 C 3.775885 2.482131 1.349840 2.440541 3.675860 15 H 4.657136 3.481944 2.141346 2.695376 4.039168 16 H 4.226608 2.781134 2.153329 3.454140 4.606764 17 O 4.310512 3.148467 2.852317 3.884485 4.803532 18 S 3.821525 2.911844 3.281550 4.345414 4.937479 19 O 3.688478 3.320523 3.914398 4.658447 4.893800 6 7 8 9 10 6 C 0.000000 7 H 2.131243 0.000000 8 H 3.438398 5.011144 0.000000 9 H 2.182749 4.305743 2.494737 0.000000 10 H 1.090014 2.491361 4.305109 2.458867 0.000000 11 C 3.681926 2.645295 4.659117 5.311797 4.579392 12 H 4.603580 3.716669 4.934418 6.011480 5.561440 13 H 4.042433 2.435653 5.609940 5.935212 4.761324 14 C 4.213816 4.654409 2.637334 4.573941 5.301862 15 H 4.869067 5.608077 2.429700 4.759088 5.929472 16 H 4.923817 4.933003 3.716409 5.565325 6.008283 17 O 4.986952 4.905438 4.226390 5.709789 5.974087 18 S 4.710060 4.134639 4.964917 5.896407 5.578327 19 O 4.450441 3.825394 5.380797 5.749776 5.111199 11 12 13 14 15 11 C 0.000000 12 H 1.080893 0.000000 13 H 1.081192 1.801933 0.000000 14 C 2.935441 2.710341 4.016407 0.000000 15 H 4.016916 3.738789 5.097254 1.083869 0.000000 16 H 2.705182 2.102342 3.732504 1.079901 1.801036 17 O 3.060879 2.856916 3.857659 2.427547 2.930483 18 S 2.551339 2.655144 3.005866 3.332429 4.090354 19 O 3.207999 3.688307 3.362307 4.345274 5.086244 16 17 18 19 16 H 0.000000 17 O 2.287297 0.000000 18 S 3.138072 1.424675 0.000000 19 O 4.374113 2.611731 1.415662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5795413 0.7769392 0.6668605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5104147545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000775 0.000391 0.000644 Rot= 1.000000 -0.000056 0.000091 -0.000114 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) = -0.900335250901E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483991 -0.000088066 -0.000338968 2 6 0.000687141 -0.000193376 0.001293051 3 6 0.000023418 0.001749936 0.000560805 4 6 -0.001507223 -0.000181046 0.000246799 5 6 -0.000106560 0.000225576 -0.000247145 6 6 0.000573850 -0.000671235 -0.000297823 7 1 0.000015052 0.000036457 -0.000001541 8 1 0.000189163 -0.000079221 0.000003385 9 1 0.000092735 0.000076384 0.000071243 10 1 0.000039518 0.000103536 0.000086936 11 6 -0.002792578 0.000786867 0.001177457 12 1 0.000308839 0.000208385 0.000117749 13 1 0.000075878 0.000101969 -0.000198218 14 6 -0.003971235 0.001052668 0.000724936 15 1 0.000236664 -0.000904709 0.000215604 16 1 0.000962768 -0.000103660 0.000472874 17 8 0.003241297 -0.002213188 -0.000752751 18 16 0.001988870 0.000686820 -0.002799825 19 8 0.000426393 -0.000594095 -0.000334568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003971235 RMS 0.001090137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0016098117 Current lowest Hessian eigenvalue = 0.0001445365 Pt113 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 2.37917 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474505 -1.395022 0.555521 2 6 0 -0.552957 -0.313322 0.933476 3 6 0 -0.844384 1.040301 0.404291 4 6 0 -2.018511 1.188105 -0.467609 5 6 0 -2.828362 0.151121 -0.759333 6 6 0 -2.550270 -1.175524 -0.226949 7 1 0 -1.247841 -2.387095 0.946053 8 1 0 -2.203808 2.185780 -0.867070 9 1 0 -3.701342 0.262757 -1.399472 10 1 0 -3.239389 -1.976374 -0.493546 11 6 0 0.531525 -0.581148 1.694554 12 1 0 1.169973 0.179179 2.123309 13 1 0 0.762380 -1.574361 2.053043 14 6 0 -0.053981 2.102897 0.652802 15 1 0 -0.216887 3.076130 0.209457 16 1 0 0.815191 2.079095 1.299234 17 8 0 1.888378 1.110830 -0.492211 18 16 0 2.079164 -0.288923 -0.343826 19 8 0 1.796882 -1.412862 -1.155156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470433 0.000000 3 C 2.520064 1.482317 0.000000 4 C 2.831127 2.522928 1.469908 0.000000 5 C 2.439739 2.873808 2.465934 1.347701 0.000000 6 C 1.348224 2.465610 2.866774 2.434630 1.456281 7 H 1.090001 2.187134 3.493326 3.921023 3.442227 8 H 3.921453 3.494680 2.185524 1.090533 2.131083 9 H 3.395443 3.960661 3.467037 2.134609 1.088271 10 H 2.133853 3.466850 3.955059 3.391923 2.183076 11 C 2.446210 1.351692 2.487368 3.782576 4.224526 12 H 3.453886 2.150988 2.784634 4.230510 4.929208 13 H 2.697849 2.138636 3.483753 4.660285 4.876492 14 C 3.776610 2.483117 1.347443 2.439578 3.674335 15 H 4.657527 3.482173 2.139231 2.696091 4.039063 16 H 4.226737 2.780157 2.152721 3.456221 4.607631 17 O 4.322733 3.165583 2.876922 3.907731 4.820792 18 S 3.828948 2.925775 3.297522 4.357507 4.944703 19 O 3.691708 3.330633 3.927617 4.668509 4.898530 6 7 8 9 10 6 C 0.000000 7 H 2.130765 0.000000 8 H 3.439209 5.011235 0.000000 9 H 2.183673 4.306144 2.494810 0.000000 10 H 1.089642 2.491466 4.305285 2.459230 0.000000 11 C 3.680070 2.643452 4.658310 5.310587 4.577579 12 H 4.604252 3.717192 4.934695 6.012211 5.562087 13 H 4.041173 2.434532 5.609277 5.934616 4.760345 14 C 4.213486 4.655247 2.634129 4.571781 5.301074 15 H 4.869464 5.608232 2.428886 4.758691 5.929378 16 H 4.924237 4.932311 3.717339 5.566073 6.008370 17 O 4.999938 4.913243 4.247590 5.726022 5.985385 18 S 4.715016 4.139453 4.974111 5.901948 5.581838 19 O 4.451474 3.825512 5.388760 5.753074 5.110704 11 12 13 14 15 11 C 0.000000 12 H 1.081455 0.000000 13 H 1.080870 1.801659 0.000000 14 C 2.938054 2.713143 4.018625 0.000000 15 H 4.017625 3.738787 5.097533 1.081792 0.000000 16 H 2.704374 2.101107 3.730786 1.083468 1.801909 17 O 3.079900 2.867931 3.867356 2.463333 2.964268 18 S 2.575961 2.670674 3.021796 3.356244 4.111150 19 O 3.227030 3.698100 3.374732 4.365200 5.105731 16 17 18 19 16 H 0.000000 17 O 2.301857 0.000000 18 S 3.147187 1.420467 0.000000 19 O 4.379671 2.610918 1.414630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5723461 0.7728665 0.6641657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1452829334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000293 0.000138 0.000218 Rot= 1.000000 -0.000021 0.000037 -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) = -0.940224640181E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119418 0.000128011 0.000049522 2 6 -0.001088264 0.000565720 0.000105960 3 6 -0.001307355 -0.000195343 0.000526903 4 6 -0.000627491 0.000139403 0.000488128 5 6 -0.000226059 -0.000330211 -0.000119920 6 6 0.000051258 -0.000061773 -0.000432626 7 1 0.000012379 0.000004297 -0.000013007 8 1 -0.000097631 0.000033651 0.000019932 9 1 -0.000010184 -0.000039481 -0.000041026 10 1 0.000017188 -0.000053409 -0.000065564 11 6 -0.000773218 0.000602119 0.001549382 12 1 -0.000087865 0.000090678 0.000123532 13 1 -0.000076055 -0.000028585 0.000158195 14 6 -0.000678664 0.001022893 0.001386871 15 1 -0.000136190 0.000032398 0.000194204 16 1 -0.000604896 0.000134356 -0.000168375 17 8 0.002869611 0.000215180 -0.000849736 18 16 0.002216447 -0.001497377 -0.002533613 19 8 0.000427573 -0.000762528 -0.000378763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869611 RMS 0.000788335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt114 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26069 NET REACTION COORDINATE UP TO THIS POINT = 2.63987 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474775 -1.394377 0.555180 2 6 0 -0.557704 -0.310232 0.937254 3 6 0 -0.851643 1.043255 0.408692 4 6 0 -2.025201 1.189032 -0.464253 5 6 0 -2.830323 0.149492 -0.760456 6 6 0 -2.549044 -1.177243 -0.230071 7 1 0 -1.245854 -2.386397 0.944583 8 1 0 -2.213912 2.186996 -0.861737 9 1 0 -3.702022 0.259021 -1.402906 10 1 0 -3.234416 -1.980210 -0.500585 11 6 0 0.522308 -0.575185 1.705602 12 1 0 1.162215 0.186804 2.128862 13 1 0 0.752413 -1.567092 2.068321 14 6 0 -0.065483 2.108228 0.661839 15 1 0 -0.233861 3.082894 0.225252 16 1 0 0.802255 2.085236 1.305057 17 8 0 1.906434 1.109260 -0.496478 18 16 0 2.085662 -0.292288 -0.351479 19 8 0 1.799403 -1.417635 -1.158131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470500 0.000000 3 C 2.520279 1.482466 0.000000 4 C 2.831292 2.523006 1.469872 0.000000 5 C 2.439660 2.873736 2.465947 1.347813 0.000000 6 C 1.348265 2.465723 2.867020 2.434853 1.456246 7 H 1.090020 2.187251 3.493579 3.921211 3.442155 8 H 3.921762 3.495074 2.185843 1.090660 2.131114 9 H 3.395358 3.960698 3.467214 2.134881 1.088392 10 H 2.134051 3.467130 3.955468 3.392286 2.183220 11 C 2.445994 1.351661 2.487784 3.782927 4.224540 12 H 3.454030 2.150604 2.783544 4.229460 4.928480 13 H 2.698109 2.139023 3.484434 4.661040 4.876949 14 C 3.776999 2.483361 1.347700 2.439980 3.674766 15 H 4.657754 3.482115 2.139026 2.696485 4.039565 16 H 4.225504 2.779035 2.150482 3.453716 4.605331 17 O 4.336676 3.184732 2.903563 3.932576 4.840217 18 S 3.835798 2.940840 3.315011 4.371067 4.952711 19 O 3.695431 3.342593 3.941948 4.680147 4.903916 6 7 8 9 10 6 C 0.000000 7 H 2.130767 0.000000 8 H 3.439393 5.011572 0.000000 9 H 2.183519 4.306008 2.494880 0.000000 10 H 1.089801 2.491561 4.305515 2.459063 0.000000 11 C 3.680015 2.643111 4.659161 5.310714 4.577590 12 H 4.604197 3.717886 4.933831 6.011606 5.562401 13 H 4.041560 2.434567 5.610482 5.935158 4.760751 14 C 4.214012 4.655628 2.635002 4.572434 5.301762 15 H 4.869924 5.608450 2.429975 4.759548 5.930024 16 H 4.922560 4.931551 3.715187 5.563869 6.006904 17 O 5.015013 4.922722 4.274597 5.744501 5.997764 18 S 4.719999 4.142954 4.989344 5.908192 5.583417 19 O 4.452872 3.825375 5.402583 5.756454 5.107659 11 12 13 14 15 11 C 0.000000 12 H 1.081322 0.000000 13 H 1.080923 1.802153 0.000000 14 C 2.938647 2.711323 4.019344 0.000000 15 H 4.018056 3.736321 5.098236 1.081172 0.000000 16 H 2.704930 2.100540 3.731562 1.080383 1.798565 17 O 3.098760 2.880485 3.882374 2.495614 2.999497 18 S 2.599171 2.689679 3.042715 3.378863 4.135778 19 O 3.246792 3.712755 3.395367 4.384267 5.128613 16 17 18 19 16 H 0.000000 17 O 2.327502 0.000000 18 S 3.169206 1.420382 0.000000 19 O 4.396783 2.614276 1.413873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5646909 0.7685703 0.6611930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7318498603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000536 0.000251 0.000389 Rot= 1.000000 -0.000023 0.000065 -0.000085 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) = -0.975670061882E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120280 0.000059399 -0.000094112 2 6 -0.000284418 0.000202363 0.000736932 3 6 -0.000622426 0.000607632 0.000576948 4 6 -0.000867833 0.000002068 0.000252582 5 6 -0.000170886 -0.000039766 -0.000133068 6 6 0.000207019 -0.000282637 -0.000312189 7 1 0.000014457 0.000016551 -0.000010135 8 1 -0.000052455 -0.000026688 0.000061470 9 1 0.000020393 -0.000007413 0.000008330 10 1 0.000071090 0.000021514 -0.000029142 11 6 -0.001304086 0.000699370 0.000945718 12 1 -0.000076564 0.000027866 0.000078442 13 1 -0.000063531 0.000091363 0.000064584 14 6 -0.002260000 0.000275686 0.000640113 15 1 -0.000198429 0.000281986 -0.000050386 16 1 0.000701412 -0.000043268 0.000521366 17 8 0.002714131 -0.000981585 -0.000649265 18 16 0.001923428 -0.000308507 -0.002202770 19 8 0.000368977 -0.000595936 -0.000405418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002714131 RMS 0.000731853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt115 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26496 NET REACTION COORDINATE UP TO THIS POINT = 2.90483 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475341 -1.393794 0.554836 2 6 0 -0.562303 -0.307357 0.941675 3 6 0 -0.858805 1.046862 0.413751 4 6 0 -2.032158 1.189945 -0.460859 5 6 0 -2.832260 0.148219 -0.761606 6 6 0 -2.547669 -1.179009 -0.233228 7 1 0 -1.244147 -2.385702 0.943226 8 1 0 -2.223471 2.188188 -0.856207 9 1 0 -3.702737 0.255980 -1.405919 10 1 0 -3.229508 -1.983546 -0.507466 11 6 0 0.512918 -0.569582 1.715398 12 1 0 1.154086 0.192802 2.134911 13 1 0 0.743818 -1.560472 2.079998 14 6 0 -0.078401 2.113730 0.670569 15 1 0 -0.254274 3.091785 0.241951 16 1 0 0.799455 2.087693 1.305520 17 8 0 1.924444 1.105803 -0.501495 18 16 0 2.092539 -0.295123 -0.358637 19 8 0 1.802019 -1.421776 -1.160713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470928 0.000000 3 C 2.521275 1.483417 0.000000 4 C 2.831500 2.523785 1.470434 0.000000 5 C 2.439684 2.874269 2.466486 1.347518 0.000000 6 C 1.347986 2.466142 2.867987 2.435059 1.456609 7 H 1.090036 2.187334 3.494471 3.921437 3.442283 8 H 3.921904 3.495655 2.185802 1.090591 2.130972 9 H 3.395234 3.961171 3.467657 2.134540 1.088339 10 H 2.133869 3.467507 3.956293 3.392177 2.183304 11 C 2.445281 1.350374 2.487730 3.782783 4.223861 12 H 3.453666 2.149409 2.782721 4.229004 4.927753 13 H 2.697882 2.138230 3.484677 4.661201 4.876748 14 C 3.777243 2.483812 1.346548 2.439401 3.673976 15 H 4.659326 3.484058 2.139318 2.696629 4.039519 16 H 4.225988 2.779035 2.151373 3.456022 4.606943 17 O 4.349984 3.203697 2.930465 3.957706 4.859101 18 S 3.843341 2.956205 3.332857 4.385089 4.961107 19 O 3.699321 3.354397 3.956399 4.691673 4.909247 6 7 8 9 10 6 C 0.000000 7 H 2.130569 0.000000 8 H 3.439654 5.011736 0.000000 9 H 2.183708 4.305999 2.494762 0.000000 10 H 1.089674 2.491565 4.305472 2.458991 0.000000 11 C 3.679095 2.642313 4.658999 5.309983 4.576699 12 H 4.603579 3.717568 4.933177 6.010840 5.561883 13 H 4.041091 2.434186 5.610575 5.934894 4.760387 14 C 4.213819 4.655985 2.633992 4.571526 5.301407 15 H 4.870846 5.610213 2.429027 4.759113 5.930651 16 H 4.923651 4.931413 3.717694 5.565682 6.007866 17 O 5.029129 4.931307 4.301462 5.762408 6.008938 18 S 4.725306 4.147148 5.004233 5.914874 5.585437 19 O 4.454094 3.825550 5.415637 5.759976 5.104761 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.080792 1.801473 0.000000 14 C 2.939641 2.711694 4.020236 0.000000 15 H 4.020602 3.737764 5.100794 1.082237 0.000000 16 H 2.703926 2.098634 3.729882 1.083731 1.802700 17 O 3.116718 2.894418 3.894484 2.530028 3.040337 18 S 2.621478 2.708606 3.060571 3.402179 4.164059 19 O 3.264969 3.726635 3.411925 4.403337 5.154419 16 17 18 19 16 H 0.000000 17 O 2.344145 0.000000 18 S 3.181085 1.418189 0.000000 19 O 4.404976 2.614997 1.413178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5578239 0.7642728 0.6582062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.3387980538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000454 0.000221 0.000315 Rot= 1.000000 -0.000034 0.000049 -0.000072 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) = -0.100795533367E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013538 0.000076776 -0.000025617 2 6 -0.000730997 0.000413632 0.000183190 3 6 -0.000995496 0.000067360 0.000424007 4 6 -0.000741066 0.000107106 0.000466215 5 6 -0.000211739 -0.000181907 -0.000082847 6 6 0.000123032 -0.000140915 -0.000355036 7 1 0.000013784 0.000008931 -0.000011059 8 1 -0.000086202 -0.000000929 0.000041931 9 1 -0.000005337 -0.000027307 -0.000029075 10 1 0.000047966 -0.000017018 -0.000051198 11 6 -0.000790555 0.000442215 0.001145285 12 1 0.000034339 0.000168562 0.000088114 13 1 -0.000060977 0.000031522 0.000103416 14 6 -0.000473582 0.000988498 0.001099966 15 1 -0.000008331 -0.000285586 0.000262241 16 1 -0.000776009 0.000140207 -0.000321165 17 8 0.002447044 -0.000042823 -0.000620089 18 16 0.001870230 -0.001180015 -0.001928002 19 8 0.000357432 -0.000568308 -0.000390279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002447044 RMS 0.000649127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt116 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26479 NET REACTION COORDINATE UP TO THIS POINT = 3.16962 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475645 -1.393127 0.554405 2 6 0 -0.567173 -0.304096 0.945699 3 6 0 -0.866393 1.050085 0.418116 4 6 0 -2.039801 1.190994 -0.456903 5 6 0 -2.834709 0.146691 -0.762380 6 6 0 -2.546151 -1.180885 -0.236656 7 1 0 -1.241943 -2.384911 0.941654 8 1 0 -2.235054 2.189642 -0.849347 9 1 0 -3.704208 0.252430 -1.408444 10 1 0 -3.223748 -1.987531 -0.515285 11 6 0 0.503854 -0.563342 1.725742 12 1 0 1.147139 0.201352 2.139241 13 1 0 0.734750 -1.552636 2.094352 14 6 0 -0.089856 2.118944 0.678614 15 1 0 -0.268374 3.096549 0.254086 16 1 0 0.784914 2.094481 1.311926 17 8 0 1.942831 1.103493 -0.505169 18 16 0 2.099327 -0.298671 -0.365867 19 8 0 1.804599 -1.425991 -1.164197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471197 0.000000 3 C 2.521715 1.483807 0.000000 4 C 2.831731 2.524128 1.470510 0.000000 5 C 2.439676 2.874450 2.466568 1.347503 0.000000 6 C 1.347889 2.466389 2.868369 2.435305 1.456746 7 H 1.090052 2.187492 3.494900 3.921688 3.442331 8 H 3.922175 3.496105 2.185929 1.090611 2.130915 9 H 3.395162 3.961401 3.467818 2.134615 1.088397 10 H 2.133873 3.467826 3.956699 3.392368 2.183417 11 C 2.445197 1.350101 2.488093 3.783096 4.223849 12 H 3.454428 2.149160 2.781535 4.227996 4.927222 13 H 2.698653 2.138518 3.485339 4.662032 4.877465 14 C 3.777630 2.484007 1.346600 2.439832 3.674298 15 H 4.658851 3.483102 2.138352 2.697147 4.039918 16 H 4.224616 2.777667 2.148599 3.453124 4.604162 17 O 4.363690 3.222801 2.957541 3.983886 4.879193 18 S 3.850346 2.971609 3.351011 4.399975 4.969938 19 O 3.703333 3.366840 3.971003 4.704071 4.915075 6 7 8 9 10 6 C 0.000000 7 H 2.130504 0.000000 8 H 3.439858 5.012034 0.000000 9 H 2.183707 4.305958 2.494753 0.000000 10 H 1.089701 2.491612 4.305564 2.458862 0.000000 11 C 3.678980 2.642104 4.659573 5.310027 4.576629 12 H 4.603896 3.718964 4.931956 6.010345 5.562587 13 H 4.041795 2.434894 5.611573 5.935671 4.761202 14 C 4.214259 4.656308 2.634680 4.572005 5.301869 15 H 4.870887 5.609544 2.430612 4.760039 5.930770 16 H 4.921598 4.930538 3.714885 5.562893 6.005905 17 O 5.043951 4.940146 4.330463 5.781805 6.020637 18 S 4.730271 4.150433 5.021187 5.922137 5.586565 19 O 4.455270 3.825644 5.430537 5.764001 5.101048 11 12 13 14 15 11 C 0.000000 12 H 1.081460 0.000000 13 H 1.080689 1.802375 0.000000 14 C 2.940005 2.709381 4.020546 0.000000 15 H 4.019566 3.733584 5.099780 1.080650 0.000000 16 H 2.704489 2.097521 3.730438 1.080234 1.797938 17 O 3.134638 2.905148 3.907939 2.562089 3.072160 18 S 2.643938 2.726216 3.080126 3.424665 4.185436 19 O 3.284485 3.740749 3.432019 4.421705 5.173211 16 17 18 19 16 H 0.000000 17 O 2.371638 0.000000 18 S 3.204661 1.417730 0.000000 19 O 4.423196 2.617578 1.412461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5508448 0.7599258 0.6551310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9393924019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000519 0.000255 0.000349 Rot= 1.000000 -0.000014 0.000058 -0.000086 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) = -0.103724060153E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023468 0.000098759 -0.000021734 2 6 -0.000434430 0.000213589 0.000507022 3 6 -0.000643627 0.000345467 0.000472862 4 6 -0.000747632 0.000026204 0.000294911 5 6 -0.000186982 -0.000100804 -0.000058914 6 6 0.000151230 -0.000172287 -0.000331875 7 1 0.000016120 0.000016799 -0.000010049 8 1 -0.000063897 -0.000012850 0.000050958 9 1 -0.000002754 -0.000011108 0.000003638 10 1 0.000058419 0.000007436 -0.000035447 11 6 -0.000791071 0.000747330 0.000764616 12 1 -0.000186996 -0.000105607 0.000029229 13 1 -0.000057355 0.000084695 0.000057905 14 6 -0.001849137 0.000115536 0.000416895 15 1 -0.000240969 0.000448627 -0.000116220 16 1 0.000741791 -0.000050416 0.000535019 17 8 0.002275834 -0.000689019 -0.000495801 18 16 0.001681494 -0.000480640 -0.001632678 19 8 0.000303430 -0.000481710 -0.000430335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275834 RMS 0.000604241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt117 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26474 NET REACTION COORDINATE UP TO THIS POINT = 3.43435 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476009 -1.392328 0.553991 2 6 0 -0.572093 -0.300926 0.949703 3 6 0 -0.874131 1.053608 0.423101 4 6 0 -2.047709 1.192072 -0.452715 5 6 0 -2.837211 0.145306 -0.763127 6 6 0 -2.544589 -1.182649 -0.240163 7 1 0 -1.239751 -2.383979 0.940059 8 1 0 -2.246646 2.191129 -0.842197 9 1 0 -3.705786 0.249217 -1.410724 10 1 0 -3.217960 -1.991269 -0.523054 11 6 0 0.495379 -0.557102 1.734286 12 1 0 1.137774 0.207718 2.146079 13 1 0 0.726858 -1.545367 2.104906 14 6 0 -0.102549 2.124421 0.686468 15 1 0 -0.289285 3.105644 0.269715 16 1 0 0.781697 2.097565 1.312566 17 8 0 1.961288 1.099985 -0.509829 18 16 0 2.106433 -0.302099 -0.372202 19 8 0 1.807162 -1.429833 -1.167397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471330 0.000000 3 C 2.522299 1.484351 0.000000 4 C 2.831858 2.524532 1.470888 0.000000 5 C 2.439670 2.874660 2.466948 1.347363 0.000000 6 C 1.347779 2.466569 2.869006 2.435440 1.456909 7 H 1.090063 2.187457 3.495415 3.921830 3.442383 8 H 3.922294 3.496480 2.186032 1.090591 2.130824 9 H 3.395096 3.961604 3.468174 2.134473 1.088394 10 H 2.133811 3.467980 3.957274 3.392358 2.183474 11 C 2.444805 1.349330 2.487800 3.782840 4.223340 12 H 3.453513 2.147947 2.780638 4.227291 4.926244 13 H 2.698404 2.137849 3.485154 4.661890 4.877148 14 C 3.777760 2.484366 1.345861 2.439398 3.673772 15 H 4.660566 3.485267 2.139258 2.697355 4.040086 16 H 4.225166 2.777980 2.150061 3.455673 4.606117 17 O 4.377025 3.242037 2.985315 4.010461 4.899098 18 S 3.857502 2.986961 3.369601 4.415419 4.979218 19 O 3.707263 3.378964 3.985787 4.716480 4.920843 6 7 8 9 10 6 C 0.000000 7 H 2.130427 0.000000 8 H 3.440000 5.012174 0.000000 9 H 2.183766 4.305953 2.494662 0.000000 10 H 1.089642 2.491632 4.305550 2.458802 0.000000 11 C 3.678473 2.641771 4.659371 5.309522 4.576167 12 H 4.602942 3.718064 4.931330 6.009380 5.561675 13 H 4.041445 2.434685 5.611466 5.935362 4.760944 14 C 4.214134 4.656523 2.634088 4.571425 5.301663 15 H 4.871944 5.611480 2.429805 4.759783 5.931622 16 H 4.922901 4.930441 3.717879 5.565088 6.007106 17 O 5.058267 4.948417 4.359790 5.800961 6.031636 18 S 4.735484 4.153698 5.038490 5.929955 5.587952 19 O 4.456299 3.825630 5.445226 5.768103 5.097277 11 12 13 14 15 11 C 0.000000 12 H 1.080367 0.000000 13 H 1.080560 1.801070 0.000000 14 C 2.940409 2.709727 4.020849 0.000000 15 H 4.021986 3.735668 5.102193 1.082290 0.000000 16 H 2.703161 2.095962 3.728507 1.083795 1.802988 17 O 3.151329 2.920302 3.918997 2.596154 3.113749 18 S 2.664172 2.745898 3.095966 3.447954 4.214764 19 O 3.301847 3.756165 3.447951 4.440330 5.199128 16 17 18 19 16 H 0.000000 17 O 2.389084 0.000000 18 S 3.217414 1.416280 0.000000 19 O 4.432192 2.618421 1.411978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5446104 0.7556048 0.6520001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5486846027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000486 0.000242 0.000315 Rot= 1.000000 -0.000035 0.000045 -0.000080 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) = -0.106375980694E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028073 0.000051332 -0.000085862 2 6 -0.000498694 0.000376352 0.000188460 3 6 -0.000834613 0.000169226 0.000359123 4 6 -0.000734788 0.000064621 0.000426242 5 6 -0.000209358 -0.000111885 -0.000027599 6 6 0.000150014 -0.000144405 -0.000288591 7 1 0.000012533 0.000010262 -0.000011260 8 1 -0.000068875 -0.000011207 0.000042196 9 1 -0.000004758 -0.000018333 -0.000015640 10 1 0.000043870 -0.000004078 -0.000035706 11 6 -0.000820541 0.000309068 0.000807541 12 1 0.000145386 0.000268971 0.000098136 13 1 -0.000020750 -0.000006441 0.000055989 14 6 -0.000284570 0.000868628 0.000866152 15 1 0.000052752 -0.000402395 0.000263760 16 1 -0.000832677 0.000136234 -0.000392032 17 8 0.002067582 -0.000183911 -0.000441088 18 16 0.001567994 -0.000973080 -0.001430503 19 8 0.000297567 -0.000398959 -0.000379317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067582 RMS 0.000542431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt118 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 3.69894 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476037 -1.391564 0.553223 2 6 0 -0.577052 -0.297354 0.953677 3 6 0 -0.882188 1.057066 0.427501 4 6 0 -2.056188 1.193185 -0.448275 5 6 0 -2.840249 0.143817 -0.763396 6 6 0 -2.542904 -1.184560 -0.243690 7 1 0 -1.236865 -2.383092 0.937866 8 1 0 -2.259455 2.192671 -0.834425 9 1 0 -3.708186 0.245735 -1.412219 10 1 0 -3.211754 -1.995354 -0.531075 11 6 0 0.486612 -0.550595 1.743728 12 1 0 1.131018 0.216936 2.150036 13 1 0 0.718942 -1.537454 2.117349 14 6 0 -0.113927 2.129531 0.693482 15 1 0 -0.302763 3.109780 0.279877 16 1 0 0.766996 2.104656 1.318420 17 8 0 1.979980 1.097072 -0.512996 18 16 0 2.113445 -0.305956 -0.378781 19 8 0 1.809815 -1.433518 -1.171411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471677 0.000000 3 C 2.522748 1.484730 0.000000 4 C 2.832049 2.524880 1.470982 0.000000 5 C 2.439663 2.874897 2.467036 1.347303 0.000000 6 C 1.347638 2.466860 2.869384 2.435656 1.457084 7 H 1.090083 2.187672 3.495849 3.922045 3.442441 8 H 3.922506 3.496857 2.186074 1.090597 2.130767 9 H 3.395026 3.961869 3.468299 2.134467 1.088427 10 H 2.133771 3.468335 3.957654 3.392488 2.183585 11 C 2.444693 1.348960 2.488100 3.783051 4.223255 12 H 3.454536 2.147853 2.779558 4.226412 4.925890 13 H 2.699205 2.138125 3.485791 4.662634 4.877828 14 C 3.777980 2.484343 1.345790 2.439822 3.674015 15 H 4.659763 3.483935 2.138027 2.697784 4.040321 16 H 4.223776 2.776537 2.147321 3.452877 4.603375 17 O 4.390238 3.260977 3.012996 4.037831 4.919960 18 S 3.864137 3.002381 3.388471 4.431489 4.988918 19 O 3.711192 3.391755 4.000801 4.729532 4.927225 6 7 8 9 10 6 C 0.000000 7 H 2.130327 0.000000 8 H 3.440203 5.012416 0.000000 9 H 2.183824 4.305933 2.494640 0.000000 10 H 1.089651 2.491649 4.305630 2.458727 0.000000 11 C 3.678275 2.641559 4.659749 5.309470 4.576022 12 H 4.603457 3.719727 4.930095 6.009025 5.562576 13 H 4.042113 2.435460 5.612276 5.936082 4.761743 14 C 4.214430 4.656660 2.634725 4.571801 5.301958 15 H 4.871725 5.610449 2.431338 4.760551 5.931464 16 H 4.920830 4.929520 3.715090 5.562305 6.005096 17 O 5.072953 4.956272 4.390497 5.821393 6.042974 18 S 4.740441 4.156035 5.056976 5.938329 5.588829 19 O 4.457445 3.825310 5.460931 5.772886 5.093314 11 12 13 14 15 11 C 0.000000 12 H 1.081410 0.000000 13 H 1.080491 1.802431 0.000000 14 C 2.940534 2.707297 4.020926 0.000000 15 H 4.020487 3.731188 5.100683 1.080562 0.000000 16 H 2.703675 2.094656 3.729016 1.080367 1.798118 17 O 3.168243 2.930378 3.930605 2.627929 3.144926 18 S 2.685420 2.762877 3.113179 3.470236 4.235463 19 O 3.320912 3.770513 3.466518 4.458019 5.216395 16 17 18 19 16 H 0.000000 17 O 2.416743 0.000000 18 S 3.241060 1.415738 0.000000 19 O 4.450327 2.620372 1.411329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5383856 0.7512496 0.6488250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.1623353770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000511 0.000262 0.000309 Rot= 1.000000 -0.000010 0.000049 -0.000089 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) = -0.108787193582E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040356 0.000110706 -0.000011260 2 6 -0.000463222 0.000190227 0.000336939 3 6 -0.000630664 0.000176451 0.000365238 4 6 -0.000668629 0.000037403 0.000296119 5 6 -0.000199510 -0.000110830 0.000000605 6 6 0.000109837 -0.000115559 -0.000300239 7 1 0.000018598 0.000020679 -0.000012710 8 1 -0.000058030 -0.000016039 0.000044711 9 1 -0.000010827 -0.000010875 0.000006463 10 1 0.000050493 0.000010514 -0.000028724 11 6 -0.000474107 0.000706593 0.000586211 12 1 -0.000224676 -0.000155603 0.000018108 13 1 -0.000038132 0.000069772 0.000041643 14 6 -0.001515478 0.000147925 0.000284874 15 1 -0.000200700 0.000418268 -0.000129149 16 1 0.000667758 -0.000043312 0.000467371 17 8 0.001913287 -0.000561395 -0.000360425 18 16 0.001437468 -0.000499956 -0.001178697 19 8 0.000246175 -0.000374968 -0.000427078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913287 RMS 0.000500845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt119 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 3.96328 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476011 -1.390640 0.552411 2 6 0 -0.582055 -0.293928 0.957183 3 6 0 -0.890448 1.060603 0.432282 4 6 0 -2.065014 1.194358 -0.443525 5 6 0 -2.843488 0.142394 -0.763533 6 6 0 -2.541309 -1.186297 -0.247226 7 1 0 -1.233795 -2.382049 0.935476 8 1 0 -2.272618 2.194262 -0.826235 9 1 0 -3.710900 0.242441 -1.413367 10 1 0 -3.205621 -1.999230 -0.538894 11 6 0 0.478913 -0.543917 1.751122 12 1 0 1.120944 0.223853 2.157252 13 1 0 0.712288 -1.529860 2.126237 14 6 0 -0.126557 2.135150 0.700435 15 1 0 -0.322487 3.118111 0.293066 16 1 0 0.762142 2.108811 1.319462 17 8 0 1.998918 1.093323 -0.517007 18 16 0 2.120751 -0.309893 -0.384321 19 8 0 1.812333 -1.436966 -1.175218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471657 0.000000 3 C 2.523075 1.485053 0.000000 4 C 2.832142 2.525103 1.471235 0.000000 5 C 2.439651 2.874947 2.467275 1.347240 0.000000 6 C 1.347604 2.466901 2.869780 2.435757 1.457157 7 H 1.090092 2.187576 3.496133 3.922150 3.442464 8 H 3.922597 3.497095 2.186194 1.090584 2.130724 9 H 3.394991 3.961928 3.468539 2.134404 1.088438 10 H 2.133748 3.468343 3.958003 3.392504 2.183611 11 C 2.444499 1.348513 2.487765 3.782809 4.222897 12 H 3.453443 2.146733 2.778735 4.225665 4.924869 13 H 2.699066 2.137647 3.485505 4.662450 4.877576 14 C 3.778112 2.484717 1.345394 2.439539 3.673689 15 H 4.661192 3.485748 2.138995 2.698109 4.040636 16 H 4.224198 2.776917 2.148693 3.455020 4.605023 17 O 4.403277 3.280109 3.041489 4.065851 4.941046 18 S 3.870682 3.017457 3.407701 4.448248 4.999204 19 O 3.714842 3.403933 4.015835 4.742685 4.933612 6 7 8 9 10 6 C 0.000000 7 H 2.130305 0.000000 8 H 3.440294 5.012525 0.000000 9 H 2.183831 4.305933 2.494591 0.000000 10 H 1.089605 2.491669 4.305628 2.458678 0.000000 11 C 3.678015 2.641473 4.659541 5.309133 4.575795 12 H 4.602405 3.718636 4.929500 6.008026 5.561516 13 H 4.041937 2.435442 5.612115 5.935860 4.761643 14 C 4.214392 4.656856 2.634349 4.571436 5.301855 15 H 4.872681 5.612035 2.430915 4.760540 5.932268 16 H 4.921894 4.929406 3.717673 5.564153 6.006050 17 O 5.087545 4.963703 4.421958 5.842044 6.054055 18 S 4.745702 4.157966 5.076197 5.947451 5.589991 19 O 4.458498 3.824540 5.476717 5.777822 5.089294 11 12 13 14 15 11 C 0.000000 12 H 1.080099 0.000000 13 H 1.080397 1.800963 0.000000 14 C 2.940737 2.707698 4.021053 0.000000 15 H 4.022266 3.733016 5.102441 1.081920 0.000000 16 H 2.702502 2.093728 3.727371 1.083363 1.802386 17 O 3.183610 2.945925 3.939954 2.661806 3.185106 18 S 2.703796 2.782821 3.126498 3.493612 4.263740 19 O 3.337515 3.787042 3.481139 4.476313 5.240424 16 17 18 19 16 H 0.000000 17 O 2.435867 0.000000 18 S 3.255584 1.414731 0.000000 19 O 4.460815 2.621148 1.411004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5328601 0.7469207 0.6455532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.7789195854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000501 0.000255 0.000293 Rot= 1.000000 -0.000030 0.000039 -0.000085 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) = -0.110973020657E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006322 0.000034434 -0.000123195 2 6 -0.000333927 0.000329296 0.000184555 3 6 -0.000677139 0.000246135 0.000314397 4 6 -0.000679763 0.000033621 0.000362105 5 6 -0.000213600 -0.000070257 0.000024757 6 6 0.000137019 -0.000124743 -0.000224531 7 1 0.000013408 0.000013946 -0.000013654 8 1 -0.000057481 -0.000018999 0.000040703 9 1 -0.000007577 -0.000013410 -0.000004974 10 1 0.000037097 0.000002517 -0.000026155 11 6 -0.000777508 0.000215275 0.000540380 12 1 0.000187007 0.000298915 0.000103301 13 1 -0.000001140 -0.000015168 0.000020265 14 6 -0.000286596 0.000603107 0.000610325 15 1 0.000035143 -0.000299682 0.000191246 16 1 -0.000665914 0.000105837 -0.000303763 17 8 0.001742914 -0.000280052 -0.000301725 18 16 0.001305688 -0.000798004 -0.001043014 19 8 0.000248691 -0.000262769 -0.000351023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742914 RMS 0.000441073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt120 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 4.22785 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475684 -1.389781 0.551171 2 6 0 -0.587053 -0.290099 0.960873 3 6 0 -0.898966 1.064277 0.436672 4 6 0 -2.074283 1.195493 -0.438706 5 6 0 -2.847260 0.140948 -0.763162 6 6 0 -2.539678 -1.188162 -0.250638 7 1 0 -1.230031 -2.381093 0.932352 8 1 0 -2.286471 2.195750 -0.817934 9 1 0 -3.714423 0.239023 -1.413654 10 1 0 -3.199361 -2.003287 -0.546648 11 6 0 0.470577 -0.537235 1.759445 12 1 0 1.113910 0.233284 2.161398 13 1 0 0.705636 -1.522057 2.136227 14 6 0 -0.138012 2.140224 0.706425 15 1 0 -0.336455 3.122567 0.301938 16 1 0 0.748487 2.115731 1.324204 17 8 0 2.018045 1.089867 -0.519714 18 16 0 2.128003 -0.314059 -0.390133 19 8 0 1.815079 -1.440131 -1.179663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472013 0.000000 3 C 2.523512 1.485399 0.000000 4 C 2.832282 2.525403 1.471351 0.000000 5 C 2.439637 2.875176 2.467385 1.347156 0.000000 6 C 1.347454 2.467189 2.870158 2.435934 1.457334 7 H 1.090112 2.187805 3.496552 3.922312 3.442513 8 H 3.922736 3.497374 2.186192 1.090573 2.130655 9 H 3.394922 3.962171 3.468652 2.134342 1.088453 10 H 2.133696 3.468687 3.958369 3.392587 2.183713 11 C 2.444318 1.348100 2.488014 3.782925 4.222738 12 H 3.454442 2.146733 2.777931 4.225040 4.924677 13 H 2.699640 2.137807 3.486023 4.662972 4.878024 14 C 3.778149 2.484523 1.345169 2.439874 3.673801 15 H 4.660606 3.484722 2.138021 2.698558 4.040870 16 H 4.222929 2.775553 2.146478 3.452929 4.602853 17 O 4.416061 3.298937 3.069899 4.094492 4.962953 18 S 3.876828 3.032708 3.427237 4.465458 5.009933 19 O 3.718527 3.416826 4.031207 4.756329 4.940717 6 7 8 9 10 6 C 0.000000 7 H 2.130194 0.000000 8 H 3.440464 5.012690 0.000000 9 H 2.183916 4.305922 2.494536 0.000000 10 H 1.089603 2.491675 4.305679 2.458647 0.000000 11 C 3.677740 2.641205 4.659764 5.308988 4.575568 12 H 4.602948 3.720158 4.928517 6.007814 5.562380 13 H 4.042360 2.435993 5.612651 5.936327 4.762185 14 C 4.214513 4.656808 2.634887 4.571654 5.301956 15 H 4.872568 5.611255 2.432214 4.761171 5.932176 16 H 4.920148 4.928439 3.715659 5.561966 6.004324 17 O 5.102417 4.970519 4.454297 5.863809 6.065448 18 S 4.750870 4.159085 5.096051 5.957133 5.590957 19 O 4.459875 3.823442 5.493012 5.783571 5.085515 11 12 13 14 15 11 C 0.000000 12 H 1.081269 0.000000 13 H 1.080321 1.802371 0.000000 14 C 2.940751 2.705675 4.020992 0.000000 15 H 4.021166 3.729492 5.101284 1.080734 0.000000 16 H 2.702757 2.092376 3.727562 1.080801 1.798845 17 O 3.199482 2.956275 3.949505 2.693557 3.217243 18 S 2.723518 2.799693 3.140840 3.515788 4.285197 19 O 3.355780 3.801926 3.497527 4.493421 5.257609 16 17 18 19 16 H 0.000000 17 O 2.462562 0.000000 18 S 3.278093 1.414175 0.000000 19 O 4.477848 2.622521 1.410432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5274615 0.7425493 0.6422512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.4027467893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000508 0.000266 0.000269 Rot= 1.000000 -0.000010 0.000038 -0.000092 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) = -0.112962295119E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080291 0.000108675 -0.000018089 2 6 -0.000434626 0.000165269 0.000196380 3 6 -0.000598657 0.000052400 0.000258254 4 6 -0.000588730 0.000045858 0.000285968 5 6 -0.000212625 -0.000112178 0.000050214 6 6 0.000066742 -0.000070241 -0.000248573 7 1 0.000021024 0.000024773 -0.000016919 8 1 -0.000056436 -0.000015145 0.000041614 9 1 -0.000017062 -0.000012761 0.000006320 10 1 0.000043145 0.000010273 -0.000026418 11 6 -0.000270180 0.000621624 0.000432087 12 1 -0.000219527 -0.000154931 0.000012046 13 1 -0.000027000 0.000051469 0.000040982 14 6 -0.001137447 0.000271848 0.000219099 15 1 -0.000139600 0.000269935 -0.000084301 16 1 0.000467168 -0.000017148 0.000332743 17 8 0.001608576 -0.000470423 -0.000245767 18 16 0.001214987 -0.000478611 -0.000831803 19 8 0.000199957 -0.000290685 -0.000403837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608576 RMS 0.000405979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt121 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.49244 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475224 -1.388772 0.549827 2 6 0 -0.591979 -0.286475 0.963768 3 6 0 -0.907611 1.067820 0.441075 4 6 0 -2.083942 1.196704 -0.433547 5 6 0 -2.851360 0.139527 -0.762537 6 6 0 -2.538213 -1.189839 -0.253992 7 1 0 -1.225960 -2.379992 0.928919 8 1 0 -2.300974 2.197350 -0.808996 9 1 0 -3.718457 0.235693 -1.413435 10 1 0 -3.193213 -2.007181 -0.554143 11 6 0 0.463538 -0.530277 1.765761 12 1 0 1.103580 0.240815 2.168524 13 1 0 0.700084 -1.514283 2.143671 14 6 0 -0.150560 2.145993 0.712439 15 1 0 -0.354748 3.129854 0.312533 16 1 0 0.741581 2.121101 1.325671 17 8 0 2.037441 1.085838 -0.522880 18 16 0 2.135490 -0.318411 -0.394931 19 8 0 1.817585 -1.443146 -1.184012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471913 0.000000 3 C 2.523659 1.485579 0.000000 4 C 2.832358 2.525523 1.471506 0.000000 5 C 2.439621 2.875137 2.467502 1.347140 0.000000 6 C 1.347459 2.467151 2.870366 2.436019 1.457358 7 H 1.090119 2.187683 3.496676 3.922397 3.442517 8 H 3.922823 3.497534 2.186316 1.090577 2.130662 9 H 3.394905 3.962148 3.468789 2.134329 1.088473 10 H 2.133698 3.468617 3.958543 3.392625 2.183724 11 C 2.444240 1.347868 2.487721 3.782734 4.222497 12 H 3.453399 2.145784 2.777212 4.224310 4.923711 13 H 2.699640 2.137547 3.485795 4.662864 4.877898 14 C 3.778326 2.484939 1.345074 2.439755 3.673661 15 H 4.661519 3.485928 2.138730 2.698855 4.041151 16 H 4.223194 2.775929 2.147498 3.454409 4.603963 17 O 4.428681 3.317713 3.098849 4.123842 4.985310 18 S 3.882718 3.047322 3.446884 4.483378 5.021307 19 O 3.721793 3.428826 4.046301 4.770107 4.947883 6 7 8 9 10 6 C 0.000000 7 H 2.130199 0.000000 8 H 3.440547 5.012790 0.000000 9 H 2.183901 4.305922 2.494535 0.000000 10 H 1.089571 2.491695 4.305709 2.458607 0.000000 11 C 3.677626 2.641241 4.659598 5.308774 4.575482 12 H 4.601957 3.719141 4.927945 6.006871 5.561370 13 H 4.042353 2.436128 5.612558 5.936238 4.762238 14 C 4.214576 4.657026 2.634708 4.571486 5.301965 15 H 4.873214 5.612250 2.432115 4.761268 5.932718 16 H 4.920844 4.928333 3.717493 5.563219 6.004917 17 O 5.117383 4.976895 4.487668 5.886102 6.076800 18 S 4.756338 4.159573 5.116905 5.967669 5.592171 19 O 4.461174 3.821692 5.509663 5.789551 5.081631 11 12 13 14 15 11 C 0.000000 12 H 1.080025 0.000000 13 H 1.080295 1.801054 0.000000 14 C 2.940922 2.706058 4.021149 0.000000 15 H 4.022192 3.730679 5.102327 1.081481 0.000000 16 H 2.701998 2.092109 3.726508 1.082861 1.801657 17 O 3.213546 2.971501 3.957227 2.727139 3.255532 18 S 2.740238 2.819375 3.151984 3.539150 4.311882 19 O 3.371637 3.819035 3.511032 4.511324 5.279301 16 17 18 19 16 H 0.000000 17 O 2.483579 0.000000 18 S 3.294643 1.413471 0.000000 19 O 4.490006 2.623203 1.410228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5227008 0.7382217 0.6388471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.0291311755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000516 0.000266 0.000267 Rot= 1.000000 -0.000023 0.000031 -0.000090 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) = -0.114767633503E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013738 0.000021144 -0.000141132 2 6 -0.000203017 0.000277294 0.000172906 3 6 -0.000511486 0.000311587 0.000276343 4 6 -0.000603242 0.000017498 0.000294445 5 6 -0.000218286 -0.000046071 0.000065010 6 6 0.000104988 -0.000098159 -0.000170395 7 1 0.000015371 0.000017549 -0.000017300 8 1 -0.000051990 -0.000026444 0.000041884 9 1 -0.000013666 -0.000012011 0.000003914 10 1 0.000031928 0.000006025 -0.000021248 11 6 -0.000693453 0.000160596 0.000354187 12 1 0.000180364 0.000275830 0.000086112 13 1 0.000003388 0.000000096 -0.000004068 14 6 -0.000345204 0.000317941 0.000383836 15 1 -0.000008840 -0.000149773 0.000120525 16 1 -0.000460033 0.000074578 -0.000188408 17 8 0.001466432 -0.000330856 -0.000192580 18 16 0.001082121 -0.000656536 -0.000752747 19 8 0.000210886 -0.000160287 -0.000311284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466432 RMS 0.000355514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt122 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26493 NET REACTION COORDINATE UP TO THIS POINT = 4.75737 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474543 -1.387839 0.548054 2 6 0 -0.596891 -0.282494 0.966971 3 6 0 -0.916420 1.071615 0.445263 4 6 0 -2.093894 1.197828 -0.428444 5 6 0 -2.855955 0.138156 -0.761417 6 6 0 -2.536789 -1.191600 -0.257164 7 1 0 -1.221281 -2.378997 0.924710 8 1 0 -2.315759 2.198732 -0.800271 9 1 0 -3.723302 0.232385 -1.412268 10 1 0 -3.187135 -2.011118 -0.561433 11 6 0 0.455681 -0.523465 1.772959 12 1 0 1.096269 0.250353 2.172685 13 1 0 0.694507 -1.506519 2.151595 14 6 0 -0.162105 2.151031 0.717441 15 1 0 -0.369517 3.134834 0.320504 16 1 0 0.728954 2.127885 1.329333 17 8 0 2.056967 1.081920 -0.525057 18 16 0 2.142942 -0.322840 -0.399979 19 8 0 1.820447 -1.445817 -1.188796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472260 0.000000 3 C 2.524080 1.485896 0.000000 4 C 2.832457 2.525777 1.471644 0.000000 5 C 2.439606 2.875350 2.467634 1.347038 0.000000 6 C 1.347313 2.467424 2.870739 2.436156 1.457529 7 H 1.090140 2.187915 3.497074 3.922518 3.442564 8 H 3.922897 3.497733 2.186298 1.090546 2.130562 9 H 3.394835 3.962363 3.468906 2.134235 1.088474 10 H 2.133637 3.468936 3.958892 3.392668 2.183817 11 C 2.444033 1.347439 2.487914 3.782770 4.222291 12 H 3.454298 2.145802 2.776576 4.223827 4.923578 13 H 2.700038 2.137588 3.486176 4.663182 4.878153 14 C 3.778199 2.484623 1.344698 2.439971 3.673624 15 H 4.661270 3.485362 2.138117 2.699332 4.041412 16 H 4.222098 2.774726 2.145820 3.453007 4.602373 17 O 4.441041 3.336276 3.127724 4.153603 5.008330 18 S 3.888340 3.062167 3.466790 4.501557 5.033103 19 O 3.725180 3.441537 4.061779 4.784251 4.955841 6 7 8 9 10 6 C 0.000000 7 H 2.130093 0.000000 8 H 3.440665 5.012888 0.000000 9 H 2.183990 4.305913 2.494441 0.000000 10 H 1.089559 2.491693 4.305715 2.458598 0.000000 11 C 3.677319 2.640971 4.659694 5.308566 4.575216 12 H 4.602445 3.720478 4.927127 6.006702 5.562122 13 H 4.042594 2.436536 5.612851 5.936492 4.762592 14 C 4.214518 4.656820 2.635138 4.571541 5.301869 15 H 4.873274 5.611854 2.433163 4.761783 5.932757 16 H 4.919455 4.927385 3.716250 5.561643 6.003507 17 O 5.132568 4.982638 4.521477 5.909345 6.088417 18 S 4.761830 4.159396 5.137954 5.978780 5.593395 19 O 4.462966 3.819664 5.526472 5.796503 5.078290 11 12 13 14 15 11 C 0.000000 12 H 1.081170 0.000000 13 H 1.080184 1.802347 0.000000 14 C 2.940869 2.704407 4.020977 0.000000 15 H 4.021658 3.728181 5.101686 1.080947 0.000000 16 H 2.702062 2.090763 3.726419 1.081172 1.799533 17 O 3.228352 2.981988 3.964944 2.758819 3.288960 18 S 2.758399 2.835961 3.163794 3.561166 4.334404 19 O 3.388999 3.834185 3.525569 4.527866 5.296820 16 17 18 19 16 H 0.000000 17 O 2.509267 0.000000 18 S 3.316012 1.412935 0.000000 19 O 4.505960 2.624109 1.409721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5181579 0.7338477 0.6354271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6635507314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000514 0.000273 0.000238 Rot= 1.000000 -0.000011 0.000027 -0.000094 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) = -0.116411249940E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104943 0.000103284 -0.000021970 2 6 -0.000387538 0.000135376 0.000088698 3 6 -0.000548778 -0.000042862 0.000159031 4 6 -0.000505678 0.000057080 0.000269428 5 6 -0.000224014 -0.000120249 0.000085763 6 6 0.000026608 -0.000033973 -0.000201007 7 1 0.000022316 0.000029545 -0.000021088 8 1 -0.000055171 -0.000011900 0.000039227 9 1 -0.000023892 -0.000015126 0.000005108 10 1 0.000035626 0.000008835 -0.000025501 11 6 -0.000125344 0.000549532 0.000317096 12 1 -0.000213077 -0.000157027 0.000000947 13 1 -0.000021397 0.000040536 0.000042190 14 6 -0.000838366 0.000404508 0.000178335 15 1 -0.000084687 0.000111517 -0.000032552 16 1 0.000302252 0.000002583 0.000213154 17 8 0.001351396 -0.000395130 -0.000150559 18 16 0.001021314 -0.000436125 -0.000576023 19 8 0.000163488 -0.000230403 -0.000370274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351396 RMS 0.000332904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt123 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26498 NET REACTION COORDINATE UP TO THIS POINT = 5.02235 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473639 -1.386761 0.546134 2 6 0 -0.601592 -0.278748 0.969121 3 6 0 -0.925243 1.075132 0.449133 4 6 0 -2.104255 1.199041 -0.422970 5 6 0 -2.860938 0.136750 -0.759967 6 6 0 -2.535538 -1.193197 -0.260244 7 1 0 -1.216197 -2.377839 0.920167 8 1 0 -2.331445 2.200308 -0.790676 9 1 0 -3.728756 0.229049 -1.410520 10 1 0 -3.181147 -2.014966 -0.568448 11 6 0 0.449282 -0.516312 1.778203 12 1 0 1.085845 0.258329 2.179518 13 1 0 0.689895 -1.498600 2.157762 14 6 0 -0.174575 2.156959 0.722565 15 1 0 -0.386785 3.141259 0.328983 16 1 0 0.720635 2.134216 1.330829 17 8 0 2.076699 1.077621 -0.527303 18 16 0 2.150530 -0.327519 -0.404063 19 8 0 1.822935 -1.448419 -1.193559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472100 0.000000 3 C 2.524097 1.485977 0.000000 4 C 2.832528 2.525822 1.471729 0.000000 5 C 2.439587 2.875244 2.467670 1.347070 0.000000 6 C 1.347347 2.467327 2.870815 2.436244 1.457521 7 H 1.090143 2.187766 3.497075 3.922593 3.442554 8 H 3.923004 3.497856 2.186447 1.090577 2.130628 9 H 3.394833 3.962285 3.468984 2.134278 1.088507 10 H 2.133664 3.468816 3.958950 3.392743 2.183827 11 C 2.444033 1.347362 2.487657 3.782611 4.222126 12 H 3.453291 2.144983 2.775945 4.223105 4.922646 13 H 2.700136 2.137486 3.485998 4.663124 4.878107 14 C 3.778446 2.485116 1.344849 2.439985 3.673648 15 H 4.661692 3.486024 2.138517 2.699509 4.041574 16 H 4.222306 2.775160 2.146617 3.454037 4.603147 17 O 4.453128 3.354440 3.156753 4.184018 5.031861 18 S 3.893517 3.076067 3.486510 4.520392 5.045496 19 O 3.727966 3.453064 4.076669 4.798508 4.963812 6 7 8 9 10 6 C 0.000000 7 H 2.130119 0.000000 8 H 3.440768 5.013002 0.000000 9 H 2.183961 4.305916 2.494504 0.000000 10 H 1.089544 2.491722 4.305800 2.458569 0.000000 11 C 3.677307 2.641085 4.659571 5.308438 4.575233 12 H 4.601498 3.719508 4.926581 6.005798 5.561152 13 H 4.042703 2.436779 5.612816 5.936488 4.762754 14 C 4.214689 4.657083 2.635122 4.571553 5.301996 15 H 4.873585 5.612296 2.433254 4.761892 5.933001 16 H 4.919945 4.927332 3.717572 5.562530 6.003905 17 O 5.147880 4.987839 4.556482 5.933250 6.100061 18 S 4.767528 4.158395 5.160182 5.990721 5.594756 19 O 4.464583 3.816802 5.543861 5.803640 5.074700 11 12 13 14 15 11 C 0.000000 12 H 1.079970 0.000000 13 H 1.080209 1.801125 0.000000 14 C 2.941079 2.704841 4.021221 0.000000 15 H 4.022073 3.728861 5.102153 1.081104 0.000000 16 H 2.701680 2.091077 3.725872 1.082545 1.801169 17 O 3.241059 2.996650 3.971110 2.792020 3.325745 18 S 2.773476 2.855111 3.172985 3.584416 4.359787 19 O 3.403985 3.851485 3.538029 4.545364 5.316591 16 17 18 19 16 H 0.000000 17 O 2.531395 0.000000 18 S 3.333855 1.412465 0.000000 19 O 4.519168 2.624723 1.409625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5141891 0.7295599 0.6319221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3023301277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000530 0.000274 0.000244 Rot= 1.000000 -0.000018 0.000023 -0.000094 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) = -0.117905302118E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022013 0.000006465 -0.000156307 2 6 -0.000088773 0.000238344 0.000164152 3 6 -0.000364494 0.000377619 0.000250844 4 6 -0.000533023 0.000003186 0.000234334 5 6 -0.000216060 -0.000025021 0.000093362 6 6 0.000078370 -0.000075664 -0.000127354 7 1 0.000015693 0.000020428 -0.000020610 8 1 -0.000043188 -0.000038212 0.000042415 9 1 -0.000016987 -0.000011087 0.000012335 10 1 0.000026461 0.000010328 -0.000015516 11 6 -0.000638618 0.000109032 0.000220955 12 1 0.000180288 0.000259995 0.000068512 13 1 0.000006474 0.000012044 -0.000023825 14 6 -0.000361893 0.000058795 0.000223493 15 1 -0.000048326 -0.000021231 0.000071519 16 1 -0.000326590 0.000050941 -0.000122758 17 8 0.001231251 -0.000365118 -0.000105581 18 16 0.000892684 -0.000534035 -0.000549726 19 8 0.000184718 -0.000076810 -0.000260245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231251 RMS 0.000294067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt124 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26516 NET REACTION COORDINATE UP TO THIS POINT = 5.28751 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472617 -1.385766 0.543786 2 6 0 -0.606318 -0.274675 0.971759 3 6 0 -0.934198 1.078996 0.453015 4 6 0 -2.114761 1.200128 -0.417651 5 6 0 -2.866367 0.135489 -0.758051 6 6 0 -2.534402 -1.194812 -0.263114 7 1 0 -1.210622 -2.376821 0.914777 8 1 0 -2.346939 2.201521 -0.781665 9 1 0 -3.734980 0.225899 -1.407790 10 1 0 -3.175425 -2.018685 -0.575153 11 6 0 0.441841 -0.509437 1.784407 12 1 0 1.078501 0.267977 2.183382 13 1 0 0.685197 -1.490872 2.164005 14 6 0 -0.186113 2.161899 0.726606 15 1 0 -0.402399 3.146725 0.336373 16 1 0 0.708747 2.140947 1.333401 17 8 0 2.096446 1.073284 -0.528881 18 16 0 2.158128 -0.332132 -0.408440 19 8 0 1.825991 -1.450653 -1.198565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472467 0.000000 3 C 2.524517 1.486280 0.000000 4 C 2.832589 2.526046 1.471891 0.000000 5 C 2.439576 2.875465 2.467825 1.346937 0.000000 6 C 1.347197 2.467605 2.871184 2.436333 1.457691 7 H 1.090168 2.188023 3.497471 3.922677 3.442607 8 H 3.922994 3.497971 2.186397 1.090504 2.130458 9 H 3.394760 3.962493 3.469113 2.134152 1.088496 10 H 2.133581 3.469124 3.959274 3.392723 2.183903 11 C 2.443817 1.346903 2.487812 3.782577 4.221879 12 H 3.454178 2.145021 2.775406 4.222701 4.922557 13 H 2.700429 2.137427 3.486280 4.663281 4.878223 14 C 3.778153 2.484666 1.344307 2.440084 3.673459 15 H 4.661744 3.485868 2.138204 2.699995 4.041837 16 H 4.221321 2.774061 2.145248 3.453046 4.601899 17 O 4.464947 3.372514 3.185743 4.214585 5.055837 18 S 3.898613 3.090374 3.506546 4.539327 5.058304 19 O 3.731060 3.465452 4.092124 4.813106 4.972737 6 7 8 9 10 6 C 0.000000 7 H 2.130015 0.000000 8 H 3.440802 5.013017 0.000000 9 H 2.184054 4.305909 2.494348 0.000000 10 H 1.089516 2.491707 4.305714 2.458565 0.000000 11 C 3.676970 2.640836 4.659540 5.308170 4.574928 12 H 4.601974 3.720806 4.925823 6.005655 5.561855 13 H 4.042817 2.437130 5.612894 5.936580 4.762979 14 C 4.214441 4.656716 2.635454 4.571454 5.301683 15 H 4.873784 5.612248 2.434061 4.762292 5.933128 16 H 4.918757 4.926404 3.716771 5.561317 6.002659 17 O 5.163299 4.992401 4.591349 5.957858 6.111877 18 S 4.773382 4.156937 5.182115 6.003234 5.596342 19 O 4.466940 3.813793 5.561071 5.811970 5.072028 11 12 13 14 15 11 C 0.000000 12 H 1.081152 0.000000 13 H 1.080061 1.802391 0.000000 14 C 2.940970 2.703403 4.020949 0.000000 15 H 4.022072 3.727157 5.102000 1.081177 0.000000 16 H 2.701700 2.089786 3.725664 1.081395 1.800083 17 O 3.254846 3.006842 3.977204 2.823368 3.360365 18 S 2.790278 2.871108 3.182715 3.606104 4.383320 19 O 3.420508 3.866522 3.551042 4.561290 5.334570 16 17 18 19 16 H 0.000000 17 O 2.556112 0.000000 18 S 3.354227 1.411915 0.000000 19 O 4.534168 2.625238 1.409149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5104947 0.7252045 0.6284131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.9494153505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000523 0.000282 0.000211 Rot= 1.000000 -0.000011 0.000017 -0.000096 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) = -0.119266502927E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127784 0.000103653 -0.000014397 2 6 -0.000365122 0.000101418 -0.000004868 3 6 -0.000515530 -0.000151706 0.000066471 4 6 -0.000424516 0.000070705 0.000258541 5 6 -0.000231358 -0.000141867 0.000107251 6 6 -0.000009002 -0.000002312 -0.000166474 7 1 0.000021767 0.000035857 -0.000024146 8 1 -0.000052177 -0.000001281 0.000033948 9 1 -0.000027560 -0.000017134 0.000003695 10 1 0.000025935 0.000005175 -0.000025142 11 6 0.000010905 0.000508226 0.000239342 12 1 -0.000222407 -0.000178423 -0.000010647 13 1 -0.000017399 0.000030638 0.000045995 14 6 -0.000631307 0.000569274 0.000154617 15 1 -0.000026526 -0.000042953 0.000009816 16 1 0.000208952 0.000012682 0.000126360 17 8 0.001133439 -0.000301086 -0.000074763 18 16 0.000860262 -0.000405351 -0.000390236 19 8 0.000133861 -0.000195515 -0.000335363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133439 RMS 0.000285723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt125 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26508 NET REACTION COORDINATE UP TO THIS POINT = 5.55258 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471249 -1.384618 0.541286 2 6 0 -0.610698 -0.270858 0.973068 3 6 0 -0.943064 1.082459 0.456281 4 6 0 -2.125747 1.201344 -0.411855 5 6 0 -2.872181 0.134069 -0.755787 6 6 0 -2.533372 -1.196340 -0.265927 7 1 0 -1.204532 -2.375578 0.909140 8 1 0 -2.363763 2.203110 -0.771329 9 1 0 -3.741824 0.222528 -1.404499 10 1 0 -3.169644 -2.022499 -0.581688 11 6 0 0.436169 -0.502113 1.788507 12 1 0 1.067976 0.276239 2.189902 13 1 0 0.681506 -1.482812 2.168945 14 6 0 -0.198457 2.168001 0.730860 15 1 0 -0.418661 3.152318 0.342890 16 1 0 0.699793 2.147953 1.334441 17 8 0 2.116380 1.068797 -0.530114 18 16 0 2.165706 -0.337094 -0.411820 19 8 0 1.828395 -1.452894 -1.203626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472224 0.000000 3 C 2.524415 1.486271 0.000000 4 C 2.832674 2.526018 1.471914 0.000000 5 C 2.439553 2.875276 2.467801 1.347044 0.000000 6 C 1.347274 2.467448 2.871164 2.436461 1.457650 7 H 1.090164 2.187824 3.497351 3.922759 3.442581 8 H 3.923178 3.498096 2.186611 1.090600 2.130648 9 H 3.394776 3.962348 3.469155 2.134274 1.088545 10 H 2.133661 3.468965 3.959267 3.392893 2.183937 11 C 2.443894 1.346978 2.487565 3.782429 4.221770 12 H 3.453120 2.144282 2.774836 4.221945 4.921598 13 H 2.700605 2.137462 3.486124 4.663249 4.878222 14 C 3.778496 2.485284 1.344706 2.440219 3.673662 15 H 4.661661 3.485991 2.138264 2.700015 4.041865 16 H 4.221561 2.774639 2.146025 3.453881 4.602584 17 O 4.476408 3.389865 3.214555 4.245845 5.080392 18 S 3.902969 3.103340 3.526072 4.558878 5.071550 19 O 3.733234 3.476259 4.106615 4.827745 4.981408 6 7 8 9 10 6 C 0.000000 7 H 2.130071 0.000000 8 H 3.440996 5.013200 0.000000 9 H 2.184007 4.305918 2.494526 0.000000 10 H 1.089535 2.491766 4.305946 2.458567 0.000000 11 C 3.677067 2.641033 4.659464 5.308108 4.575072 12 H 4.601009 3.719782 4.925297 6.004729 5.560875 13 H 4.043032 2.437474 5.612922 5.936626 4.763255 14 C 4.214760 4.657046 2.635594 4.571660 5.301983 15 H 4.873754 5.612118 2.434317 4.762399 5.933083 16 H 4.919230 4.926425 3.717887 5.562105 6.003063 17 O 5.178883 4.996362 4.627799 5.983249 6.123791 18 S 4.779218 4.154378 5.205571 6.016436 5.597804 19 O 4.468792 3.809695 5.579196 5.820200 5.068693 11 12 13 14 15 11 C 0.000000 12 H 1.079875 0.000000 13 H 1.080136 1.801127 0.000000 14 C 2.941237 2.703963 4.021300 0.000000 15 H 4.021866 3.727381 5.101889 1.080690 0.000000 16 H 2.701578 2.090618 3.725478 1.082388 1.800795 17 O 3.266018 3.020892 3.981770 2.856007 3.395531 18 S 2.803564 2.889662 3.189963 3.629116 4.407328 19 O 3.434405 3.883834 3.562370 4.578345 5.352472 16 17 18 19 16 H 0.000000 17 O 2.578345 0.000000 18 S 3.372504 1.411721 0.000000 19 O 4.547705 2.625925 1.409165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5073188 0.7210082 0.6248454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6028397402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000537 0.000278 0.000218 Rot= 1.000000 -0.000012 0.000013 -0.000096 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) = -0.120503817700E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011711 -0.000012253 -0.000181752 2 6 0.000023580 0.000212923 0.000176774 3 6 -0.000238629 0.000460462 0.000248358 4 6 -0.000489991 -0.000025887 0.000174760 5 6 -0.000197411 0.000014318 0.000116477 6 6 0.000070094 -0.000061555 -0.000090298 7 1 0.000013332 0.000023069 -0.000022327 8 1 -0.000027625 -0.000063076 0.000043814 9 1 -0.000013970 -0.000009155 0.000021169 10 1 0.000023802 0.000020843 -0.000006006 11 6 -0.000640535 0.000043575 0.000118258 12 1 0.000203261 0.000268682 0.000057882 13 1 0.000011993 0.000019161 -0.000046536 14 6 -0.000328036 -0.000229515 0.000110766 15 1 -0.000093157 0.000131622 0.000025831 16 1 -0.000259030 0.000029635 -0.000094536 17 8 0.001028772 -0.000448378 -0.000034851 18 16 0.000733207 -0.000377069 -0.000416896 19 8 0.000168632 0.000002598 -0.000200887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028772 RMS 0.000258080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt126 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26506 NET REACTION COORDINATE UP TO THIS POINT = 5.81765 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469928 -1.383564 0.538305 2 6 0 -0.615199 -0.266737 0.975178 3 6 0 -0.952085 1.086368 0.459862 4 6 0 -2.136706 1.202385 -0.406340 5 6 0 -2.878425 0.133000 -0.753053 6 6 0 -2.532569 -1.197737 -0.268484 7 1 0 -1.198127 -2.374546 0.902451 8 1 0 -2.379722 2.204093 -0.762112 9 1 0 -3.749408 0.219641 -1.400159 10 1 0 -3.164416 -2.025841 -0.587765 11 6 0 0.428991 -0.495287 1.793916 12 1 0 1.060789 0.285954 2.193310 13 1 0 0.677548 -1.475214 2.173670 14 6 0 -0.209847 2.172731 0.733904 15 1 0 -0.435341 3.158439 0.350126 16 1 0 0.688506 2.154577 1.335774 17 8 0 2.136009 1.063957 -0.531146 18 16 0 2.173476 -0.341765 -0.415653 19 8 0 1.831838 -1.454761 -1.208679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472657 0.000000 3 C 2.524852 1.486586 0.000000 4 C 2.832680 2.526241 1.472105 0.000000 5 C 2.439556 2.875545 2.467967 1.346826 0.000000 6 C 1.347088 2.467744 2.871507 2.436452 1.457836 7 H 1.090195 2.188139 3.497763 3.922793 3.442657 8 H 3.923021 3.498102 2.186476 1.090436 2.130308 9 H 3.394693 3.962582 3.469281 2.134074 1.088515 10 H 2.133504 3.469256 3.959517 3.392720 2.183966 11 C 2.443663 1.346440 2.487711 3.782330 4.221468 12 H 3.454107 2.144353 2.774377 4.221611 4.921570 13 H 2.700828 2.137286 3.486336 4.663262 4.878217 14 C 3.778002 2.484659 1.343950 2.440187 3.673262 15 H 4.662142 3.486384 2.138351 2.700561 4.042146 16 H 4.220572 2.773525 2.144721 3.453035 4.601409 17 O 4.487412 3.407184 3.243289 4.276778 5.104946 18 S 3.907656 3.117171 3.546157 4.578445 5.085366 19 O 3.736132 3.488355 4.122086 4.842883 4.991508 6 7 8 9 10 6 C 0.000000 7 H 2.129954 0.000000 8 H 3.440855 5.013071 0.000000 9 H 2.184113 4.305910 2.494232 0.000000 10 H 1.089462 2.491712 4.305634 2.458534 0.000000 11 C 3.676651 2.640802 4.659271 5.307754 4.574666 12 H 4.601520 3.721193 4.924520 6.004616 5.561576 13 H 4.043013 2.437817 5.612755 5.936558 4.763338 14 C 4.214247 4.656483 2.635794 4.571354 5.301348 15 H 4.874148 5.612560 2.434845 4.762675 5.933317 16 H 4.918025 4.925455 3.717204 5.560970 6.001741 17 O 5.194215 4.999496 4.663163 6.008842 6.135516 18 S 4.785521 4.151784 5.228101 6.030339 5.599895 19 O 4.471920 3.805727 5.596773 5.830145 5.066973 11 12 13 14 15 11 C 0.000000 12 H 1.081213 0.000000 13 H 1.079930 1.802490 0.000000 14 C 2.941099 2.702649 4.020932 0.000000 15 H 4.022601 3.726514 5.102408 1.081551 0.000000 16 H 2.701670 2.089429 3.725261 1.081487 1.800631 17 O 3.278882 3.030519 3.986292 2.886654 3.431521 18 S 2.819397 2.904960 3.197984 3.650261 4.432130 19 O 3.450239 3.898478 3.573946 4.593561 5.371367 16 17 18 19 16 H 0.000000 17 O 2.601942 0.000000 18 S 3.391807 1.410956 0.000000 19 O 4.561662 2.625930 1.408676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044782 0.7166757 0.6212766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2652728518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000535 0.000292 0.000185 Rot= 1.000000 -0.000012 0.000006 -0.000097 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) = -0.121629713136E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163157 0.000113045 0.000012548 2 6 -0.000386817 0.000064705 -0.000102961 3 6 -0.000509671 -0.000290512 -0.000026909 4 6 -0.000339107 0.000102295 0.000269350 5 6 -0.000244967 -0.000197115 0.000113715 6 6 -0.000047480 0.000028401 -0.000149838 7 1 0.000018811 0.000043642 -0.000025638 8 1 -0.000049064 0.000024670 0.000023324 9 1 -0.000028931 -0.000019515 -0.000000963 10 1 0.000011670 -0.000005163 -0.000028243 11 6 0.000164775 0.000500075 0.000190764 12 1 -0.000249109 -0.000220320 -0.000020937 13 1 -0.000015033 0.000014722 0.000058907 14 6 -0.000508686 0.000835283 0.000142547 15 1 0.000058053 -0.000255342 0.000055366 16 1 0.000175757 0.000019575 0.000064393 17 8 0.000948729 -0.000082147 -0.000020091 18 16 0.000729305 -0.000486030 -0.000250908 19 8 0.000108607 -0.000190267 -0.000304427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948729 RMS 0.000274156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt127 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26469 NET REACTION COORDINATE UP TO THIS POINT = 6.08234 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468021 -1.382344 0.535256 2 6 0 -0.619196 -0.262856 0.975593 3 6 0 -0.960882 1.089767 0.462498 4 6 0 -2.148295 1.203624 -0.400096 5 6 0 -2.884937 0.131450 -0.750046 6 6 0 -2.531633 -1.199297 -0.271157 7 1 0 -1.190980 -2.373182 0.895798 8 1 0 -2.397856 2.205806 -0.750699 9 1 0 -3.757499 0.216093 -1.395419 10 1 0 -3.158641 -2.029805 -0.594080 11 6 0 0.424243 -0.487765 1.796723 12 1 0 1.050195 0.294455 2.199467 13 1 0 0.674850 -1.466969 2.177449 14 6 0 -0.221862 2.179012 0.737182 15 1 0 -0.449878 3.162773 0.354105 16 1 0 0.679692 2.162067 1.335854 17 8 0 2.156112 1.059602 -0.531129 18 16 0 2.180771 -0.347046 -0.418302 19 8 0 1.833921 -1.456698 -1.213987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472295 0.000000 3 C 2.524642 1.486473 0.000000 4 C 2.832823 2.526108 1.472067 0.000000 5 C 2.439513 2.875219 2.467918 1.347095 0.000000 6 C 1.347249 2.467533 2.871467 2.436719 1.457753 7 H 1.090184 2.187871 3.497528 3.922923 3.442596 8 H 3.923403 3.498286 2.186844 1.090675 2.130775 9 H 3.394734 3.962327 3.469327 2.134344 1.088593 10 H 2.133730 3.469115 3.959574 3.393153 2.184093 11 C 2.443815 1.346701 2.487435 3.782163 4.221389 12 H 3.452921 2.143673 2.773808 4.220741 4.920514 13 H 2.701084 2.137500 3.486198 4.663255 4.878243 14 C 3.778485 2.485445 1.344641 2.440477 3.673735 15 H 4.661279 3.485663 2.137809 2.700315 4.041977 16 H 4.220957 2.774374 2.145708 3.453932 4.602278 17 O 4.498290 3.423659 3.271675 4.308808 5.130454 18 S 3.910856 3.128873 3.565141 4.598448 5.099060 19 O 3.737406 3.498186 4.135942 4.857754 5.000508 6 7 8 9 10 6 C 0.000000 7 H 2.130056 0.000000 8 H 3.441305 5.013444 0.000000 9 H 2.184042 4.305930 2.494644 0.000000 10 H 1.089570 2.491853 4.306242 2.458624 0.000000 11 C 3.676902 2.641100 4.659284 5.307745 4.575028 12 H 4.600519 3.720041 4.924002 6.003605 5.560611 13 H 4.043372 2.438273 5.612918 5.936649 4.763802 14 C 4.214827 4.656911 2.636183 4.571845 5.301988 15 H 4.873634 5.611546 2.435364 4.762784 5.932901 16 H 4.918725 4.925601 3.718456 5.561954 6.002436 17 O 5.210101 5.002314 4.701129 6.035668 6.147763 18 S 4.791110 4.147383 5.252749 6.044414 5.601062 19 O 4.473617 3.800153 5.615737 5.839103 5.063439 11 12 13 14 15 11 C 0.000000 12 H 1.079763 0.000000 13 H 1.080091 1.801107 0.000000 14 C 2.941391 2.703325 4.021398 0.000000 15 H 4.021400 3.725967 5.101383 1.080057 0.000000 16 H 2.701715 2.090711 3.725347 1.082356 1.800326 17 O 3.288253 3.043790 3.989247 2.918295 3.463835 18 S 2.830464 2.922745 3.203116 3.672705 4.453735 19 O 3.462716 3.915665 3.584047 4.609956 5.386480 16 17 18 19 16 H 0.000000 17 O 2.623141 0.000000 18 S 3.409685 1.411381 0.000000 19 O 4.574866 2.627140 1.408810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020474 0.7126663 0.6177066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9354974920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000524 0.000273 0.000182 Rot= 1.000000 -0.000004 0.000003 -0.000098 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) = -0.122647002198E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030586 -0.000036421 -0.000233503 2 6 0.000149994 0.000190591 0.000222255 3 6 -0.000131305 0.000563417 0.000270330 4 6 -0.000499072 -0.000095807 0.000099350 5 6 -0.000149165 0.000106449 0.000149970 6 6 0.000092091 -0.000057346 -0.000052322 7 1 0.000007850 0.000027355 -0.000020637 8 1 -0.000000551 -0.000117679 0.000050145 9 1 -0.000000796 -0.000004926 0.000031815 10 1 0.000032485 0.000049932 0.000012782 11 6 -0.000700312 -0.000032515 0.000044615 12 1 0.000243714 0.000290381 0.000048033 13 1 0.000019915 0.000031290 -0.000079836 14 6 -0.000232085 -0.000628859 0.000032176 15 1 -0.000169546 0.000397729 -0.000039159 16 1 -0.000244045 0.000002066 -0.000087800 17 8 0.000847111 -0.000770324 0.000028018 18 16 0.000606727 -0.000005532 -0.000332853 19 8 0.000157578 0.000090200 -0.000143378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847111 RMS 0.000269223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt128 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26431 NET REACTION COORDINATE UP TO THIS POINT = 6.34665 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466362 -1.381241 0.531352 2 6 0 -0.623369 -0.258798 0.977160 3 6 0 -0.969839 1.093657 0.465780 4 6 0 -2.159622 1.204681 -0.394290 5 6 0 -2.892030 0.130861 -0.746346 6 6 0 -2.531140 -1.200263 -0.273500 7 1 0 -1.183629 -2.372203 0.887237 8 1 0 -2.414198 2.206610 -0.740930 9 1 0 -3.766612 0.213847 -1.389068 10 1 0 -3.153921 -2.032417 -0.599694 11 6 0 0.417112 -0.481143 1.801670 12 1 0 1.043019 0.304129 2.202656 13 1 0 0.671549 -1.459622 2.180782 14 6 0 -0.232978 2.183447 0.739157 15 1 0 -0.468508 3.170237 0.362069 16 1 0 0.668896 2.168556 1.335735 17 8 0 2.174650 1.053721 -0.532006 18 16 0 2.188941 -0.351526 -0.421665 19 8 0 1.838155 -1.458331 -1.218691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472841 0.000000 3 C 2.525065 1.486837 0.000000 4 C 2.832740 2.526405 1.472288 0.000000 5 C 2.439568 2.875610 2.468004 1.346645 0.000000 6 C 1.346956 2.467813 2.871631 2.436467 1.457983 7 H 1.090228 2.188254 3.497930 3.922878 3.442754 8 H 3.922979 3.498162 2.186547 1.090335 2.130044 9 H 3.394624 3.962627 3.469362 2.133952 1.088519 10 H 2.133343 3.469278 3.959518 3.392583 2.184002 11 C 2.443636 1.346051 2.487615 3.782037 4.221061 12 H 3.454088 2.143729 2.773390 4.220431 4.920493 13 H 2.701375 2.137170 3.486348 4.663158 4.878198 14 C 3.777754 2.484675 1.343630 2.440214 3.672926 15 H 4.662652 3.487205 2.138756 2.700992 4.042258 16 H 4.219884 2.773188 2.144221 3.452906 4.600811 17 O 4.507409 3.439360 3.299240 4.339087 5.154499 18 S 3.915328 3.142355 3.585248 4.618715 5.114135 19 O 3.740111 3.509949 4.151496 4.873756 5.012314 6 7 8 9 10 6 C 0.000000 7 H 2.129915 0.000000 8 H 3.440778 5.013058 0.000000 9 H 2.184169 4.305929 2.494036 0.000000 10 H 1.089375 2.491680 4.305402 2.458496 0.000000 11 C 3.676364 2.640959 4.658878 5.307294 4.574415 12 H 4.600995 3.721698 4.923056 6.003432 5.561198 13 H 4.043264 2.438801 5.612441 5.936464 4.763756 14 C 4.213848 4.656137 2.636079 4.571131 5.300749 15 H 4.874389 5.613006 2.435342 4.762795 5.933299 16 H 4.917196 4.924580 3.717452 5.560502 6.000666 17 O 5.224149 5.002923 4.736067 6.061233 6.158125 18 S 4.798070 4.143741 5.275877 6.060044 5.603862 19 O 4.477804 3.794901 5.634053 5.851378 5.062960 11 12 13 14 15 11 C 0.000000 12 H 1.081296 0.000000 13 H 1.079761 1.802577 0.000000 14 C 2.941359 2.702191 4.020996 0.000000 15 H 4.023600 3.726534 5.103239 1.082324 0.000000 16 H 2.702110 2.089883 3.725291 1.081436 1.801410 17 O 3.300121 3.053007 3.991920 2.947680 3.502185 18 S 2.845945 2.937700 3.209842 3.693142 4.480970 19 O 3.478052 3.929901 3.594077 4.624426 5.407693 16 17 18 19 16 H 0.000000 17 O 2.645489 0.000000 18 S 3.427800 1.409645 0.000000 19 O 4.587655 2.625866 1.408303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001787 0.7083647 0.6141227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.6212643456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000560 0.000315 0.000171 Rot= 1.000000 -0.000021 -0.000004 -0.000098 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) = -0.123561004121E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250562 0.000128147 0.000070997 2 6 -0.000432232 0.000033294 -0.000198404 3 6 -0.000505348 -0.000415958 -0.000118750 4 6 -0.000237084 0.000198781 0.000332623 5 6 -0.000298330 -0.000345881 0.000099999 6 6 -0.000107557 0.000060616 -0.000169471 7 1 0.000009298 0.000054718 -0.000024788 8 1 -0.000037823 0.000071386 -0.000000401 9 1 -0.000031853 -0.000024111 -0.000017135 10 1 -0.000017578 -0.000029828 -0.000039226 11 6 0.000298582 0.000523922 0.000138600 12 1 -0.000272740 -0.000266977 -0.000026865 13 1 -0.000015198 -0.000020279 0.000085047 14 6 -0.000524507 0.001279853 0.000126602 15 1 0.000209932 -0.000647901 0.000132181 16 1 0.000205892 0.000028444 0.000016591 17 8 0.000806023 0.000646458 0.000003788 18 16 0.000605781 -0.001058713 -0.000150945 19 8 0.000094180 -0.000215972 -0.000260443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279853 RMS 0.000348694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt129 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26306 NET REACTION COORDINATE UP TO THIS POINT = 6.60970 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463650 -1.379996 0.527821 2 6 0 -0.626870 -0.254787 0.976765 3 6 0 -0.978273 1.097048 0.467803 4 6 0 -2.171576 1.205879 -0.387536 5 6 0 -2.898858 0.128868 -0.742779 6 6 0 -2.529953 -1.202125 -0.276250 7 1 0 -1.175094 -2.370745 0.879551 8 1 0 -2.433557 2.208390 -0.728366 9 1 0 -3.775621 0.209794 -1.383034 10 1 0 -3.147689 -2.036924 -0.606238 11 6 0 0.413562 -0.473426 1.802988 12 1 0 1.032907 0.312931 2.208014 13 1 0 0.669899 -1.451212 2.183496 14 6 0 -0.244146 2.189827 0.741253 15 1 0 -0.479901 3.172408 0.362509 16 1 0 0.661331 2.176313 1.334244 17 8 0 2.195277 1.050639 -0.530249 18 16 0 2.194998 -0.357310 -0.423554 19 8 0 1.839375 -1.460133 -1.224201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472361 0.000000 3 C 2.524865 1.486602 0.000000 4 C 2.832982 2.526060 1.472216 0.000000 5 C 2.439450 2.875056 2.468101 1.347252 0.000000 6 C 1.347283 2.467635 2.871850 2.437069 1.457835 7 H 1.090212 2.187984 3.497694 3.923102 3.442584 8 H 3.923677 3.498404 2.187179 1.090792 2.130991 9 H 3.394703 3.962211 3.469578 2.134516 1.088664 10 H 2.133924 3.469356 3.960013 3.393582 2.184311 11 C 2.443736 1.346457 2.487230 3.781719 4.220878 12 H 3.452803 2.143161 2.772729 4.219355 4.919333 13 H 2.701549 2.137579 3.486217 4.663081 4.878090 14 C 3.778410 2.485575 1.344576 2.440759 3.673880 15 H 4.660416 3.484907 2.136956 2.700291 4.041800 16 H 4.220569 2.774438 2.145655 3.454220 4.602282 17 O 4.518324 3.455393 3.327114 4.371942 5.181220 18 S 3.916212 3.151880 3.602684 4.638085 5.126953 19 O 3.739783 3.518448 4.164276 4.888288 5.020711 6 7 8 9 10 6 C 0.000000 7 H 2.130069 0.000000 8 H 3.441702 5.013742 0.000000 9 H 2.184073 4.305951 2.494816 0.000000 10 H 1.089668 2.492015 4.306691 2.458750 0.000000 11 C 3.676753 2.641284 4.658968 5.307238 4.575084 12 H 4.600102 3.720510 4.922547 6.002350 5.560505 13 H 4.043693 2.439224 5.612760 5.936475 4.764416 14 C 4.214922 4.656673 2.636977 4.572137 5.302048 15 H 4.873117 5.610452 2.436414 4.762958 5.932343 16 H 4.918520 4.924931 3.719372 5.562134 6.002122 17 O 5.240922 5.005278 4.775537 6.089818 6.171394 18 S 4.802143 4.136366 5.300873 6.073755 5.603461 19 O 4.478416 3.787084 5.653483 5.860210 5.058198 11 12 13 14 15 11 C 0.000000 12 H 1.079812 0.000000 13 H 1.080074 1.801270 0.000000 14 C 2.941561 2.702775 4.021531 0.000000 15 H 4.020617 3.724391 5.100578 1.079117 0.000000 16 H 2.702264 2.091348 3.725619 1.082455 1.799690 17 O 3.307760 3.064865 3.993801 2.977457 3.529235 18 S 2.853855 2.953782 3.212361 3.714042 4.497987 19 O 3.488611 3.946422 3.602798 4.639642 5.418222 16 17 18 19 16 H 0.000000 17 O 2.663920 0.000000 18 S 3.444015 1.411986 0.000000 19 O 4.599693 2.629109 1.408447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982435 0.7047852 0.6106927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3101963273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000465 0.000247 0.000119 Rot= 1.000000 0.000009 -0.000008 -0.000098 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) = -0.124365402245E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111855 -0.000054518 -0.000326966 2 6 0.000247211 0.000144985 0.000241994 3 6 -0.000096267 0.000605175 0.000284593 4 6 -0.000582702 -0.000241384 0.000010047 5 6 -0.000069640 0.000286391 0.000225080 6 6 0.000159638 -0.000059715 -0.000006770 7 1 -0.000004543 0.000043993 -0.000005909 8 1 0.000043558 -0.000196381 0.000058875 9 1 0.000036373 0.000001082 0.000038381 10 1 0.000061096 0.000105735 0.000046592 11 6 -0.000707068 -0.000063935 0.000048036 12 1 0.000250225 0.000257374 0.000023434 13 1 0.000030769 0.000056335 -0.000118632 14 6 -0.000037328 -0.001109821 0.000011337 15 1 -0.000280319 0.000828044 -0.000140273 16 1 -0.000282904 -0.000039055 -0.000102828 17 8 0.000655571 -0.001924813 0.000099336 18 16 0.000563097 0.001197489 -0.000240077 19 8 0.000125087 0.000163018 -0.000146250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924813 RMS 0.000421567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt130 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26142 NET REACTION COORDINATE UP TO THIS POINT = 6.87113 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460879 -1.378852 0.521907 2 6 0 -0.630110 -0.251009 0.977318 3 6 0 -0.986707 1.100755 0.470638 4 6 0 -2.183450 1.207436 -0.380470 5 6 0 -2.906733 0.129377 -0.737715 6 6 0 -2.528910 -1.202376 -0.279397 7 1 0 -1.165388 -2.369935 0.867147 8 1 0 -2.452264 2.210132 -0.714418 9 1 0 -3.786851 0.208869 -1.373294 10 1 0 -3.141747 -2.038768 -0.613643 11 6 0 0.406861 -0.466888 1.807728 12 1 0 1.024289 0.322903 2.212490 13 1 0 0.667978 -1.443711 2.185855 14 6 0 -0.254380 2.193976 0.741601 15 1 0 -0.500819 3.181567 0.370664 16 1 0 0.651193 2.183369 1.332135 17 8 0 2.209455 1.041887 -0.531785 18 16 0 2.203915 -0.361136 -0.425940 19 8 0 1.844313 -1.461698 -1.227615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472958 0.000000 3 C 2.525058 1.486994 0.000000 4 C 2.832892 2.526562 1.472399 0.000000 5 C 2.439651 2.875594 2.467831 1.346467 0.000000 6 C 1.346819 2.467767 2.871472 2.436545 1.458208 7 H 1.090298 2.188266 3.497833 3.923083 3.443025 8 H 3.923283 3.498490 2.186992 1.090496 2.129936 9 H 3.394524 3.962560 3.469345 2.133947 1.088526 10 H 2.133139 3.469231 3.959352 3.392719 2.184371 11 C 2.444068 1.345918 2.487438 3.781704 4.220748 12 H 3.453998 2.142910 2.771860 4.218463 4.918749 13 H 2.702769 2.137319 3.486295 4.663179 4.878567 14 C 3.777434 2.484892 1.343450 2.440003 3.672318 15 H 4.662833 3.488170 2.139127 2.700490 4.041385 16 H 4.219803 2.773776 2.144050 3.452632 4.600218 17 O 4.521239 3.465848 3.350190 4.398627 5.201006 18 S 3.919806 3.164326 3.622299 4.659556 5.143591 19 O 3.740587 3.528493 4.179103 4.905589 5.034279 6 7 8 9 10 6 C 0.000000 7 H 2.130012 0.000000 8 H 3.440977 5.013423 0.000000 9 H 2.184179 4.306028 2.494051 0.000000 10 H 1.089423 2.491667 4.305658 2.458679 0.000000 11 C 3.676382 2.641637 4.658568 5.306861 4.574546 12 H 4.600131 3.722367 4.920858 6.001493 5.560610 13 H 4.044231 2.440924 5.612313 5.936671 4.765007 14 C 4.213209 4.655640 2.636465 4.570753 5.299972 15 H 4.873878 5.613139 2.435001 4.761968 5.932560 16 H 4.916641 4.924303 3.717600 5.560057 5.999908 17 O 5.249050 4.998711 4.809343 6.112098 6.175152 18 S 4.809241 4.130322 5.326785 6.091935 5.605871 19 O 4.482349 3.777728 5.675058 5.875545 5.056755 11 12 13 14 15 11 C 0.000000 12 H 1.081120 0.000000 13 H 1.079511 1.802385 0.000000 14 C 2.941779 2.701744 4.021116 0.000000 15 H 4.024955 3.726961 5.104331 1.083357 0.000000 16 H 2.703655 2.091783 3.726235 1.081160 1.802210 17 O 3.316485 3.074509 3.992483 3.003216 3.569066 18 S 2.868774 2.969974 3.217538 3.732957 4.527793 19 O 3.502746 3.961258 3.610522 4.652556 5.441879 16 17 18 19 16 H 0.000000 17 O 2.684280 0.000000 18 S 3.460676 1.407021 0.000000 19 O 4.611114 2.624013 1.408273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979157 0.7008320 0.6073576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0596071032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000588 0.000378 0.000172 Rot= 1.000000 -0.000047 -0.000016 -0.000104 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) = -0.125014350103E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000448292 0.000115229 0.000094130 2 6 -0.000337991 0.000006063 -0.000139545 3 6 -0.000436679 -0.000380432 -0.000166254 4 6 -0.000287681 0.000356793 0.000441733 5 6 -0.000383942 -0.000580249 0.000114900 6 6 -0.000166138 0.000075774 -0.000280607 7 1 -0.000033672 0.000078796 -0.000014649 8 1 0.000073604 -0.000012683 -0.000043992 9 1 -0.000014068 -0.000017153 -0.000047344 10 1 -0.000046226 0.000020822 -0.000015106 11 6 0.000090359 0.000542651 -0.000006616 12 1 -0.000164896 -0.000231840 -0.000022096 13 1 -0.000010627 -0.000099443 0.000085532 14 6 -0.000761412 0.001762427 0.000069125 15 1 0.000418065 -0.001128441 0.000238339 16 1 0.000325820 -0.000000820 -0.000024095 17 8 0.000758186 0.002903302 -0.000030816 18 16 0.000380851 -0.003242594 -0.000186165 19 8 0.000148156 -0.000168204 -0.000066475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242594 RMS 0.000690952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt131 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25811 NET REACTION COORDINATE UP TO THIS POINT = 7.12924 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456665 -1.377900 0.517136 2 6 0 -0.632659 -0.247080 0.976323 3 6 0 -0.993811 1.104041 0.471927 4 6 0 -2.194540 1.208133 -0.373916 5 6 0 -2.913522 0.127111 -0.733297 6 6 0 -2.527273 -1.204333 -0.282047 7 1 0 -1.154212 -2.369148 0.855963 8 1 0 -2.469809 2.210620 -0.703121 9 1 0 -3.797194 0.205303 -1.364374 10 1 0 -3.135742 -2.042644 -0.619584 11 6 0 0.404034 -0.459697 1.808133 12 1 0 1.016362 0.331393 2.216329 13 1 0 0.667033 -1.436172 2.187099 14 6 0 -0.264249 2.200367 0.742676 15 1 0 -0.510940 3.183121 0.370762 16 1 0 0.646572 2.190436 1.327924 17 8 0 2.230874 1.042550 -0.528690 18 16 0 2.206738 -0.367526 -0.427354 19 8 0 1.845207 -1.464423 -1.232136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472614 0.000000 3 C 2.525135 1.486733 0.000000 4 C 2.833020 2.525919 1.472425 0.000000 5 C 2.439482 2.874919 2.468248 1.347108 0.000000 6 C 1.347227 2.467669 2.872033 2.437036 1.457929 7 H 1.090346 2.188532 3.498035 3.923241 3.442706 8 H 3.923386 3.497991 2.187195 1.090471 2.130446 9 H 3.394803 3.962044 3.469681 2.134285 1.088691 10 H 2.133850 3.469351 3.959911 3.393194 2.184067 11 C 2.443761 1.346048 2.486904 3.780950 4.220117 12 H 3.453230 2.142782 2.771411 4.217574 4.917927 13 H 2.702270 2.137549 3.486101 4.662590 4.877801 14 C 3.778454 2.486024 1.344431 2.440764 3.673626 15 H 4.660336 3.485370 2.136814 2.699932 4.041107 16 H 4.220663 2.775165 2.145656 3.454431 4.602196 17 O 4.533240 3.482532 3.376923 4.431215 5.229216 18 S 3.915793 3.169699 3.635620 4.675126 5.153185 19 O 3.737619 3.535398 4.190569 4.919213 5.042550 6 7 8 9 10 6 C 0.000000 7 H 2.130060 0.000000 8 H 3.441295 5.013562 0.000000 9 H 2.184309 4.306163 2.494093 0.000000 10 H 1.089463 2.492048 4.305891 2.458759 0.000000 11 C 3.676397 2.642113 4.657892 5.306349 4.574882 12 H 4.599748 3.722218 4.920169 6.000637 5.560433 13 H 4.044011 2.441168 5.611794 5.936053 4.765121 14 C 4.214655 4.656751 2.637219 4.571830 5.301355 15 H 4.872526 5.610428 2.436421 4.762096 5.931188 16 H 4.918308 4.924974 3.719863 5.562038 6.001470 17 O 5.267759 5.001575 4.846775 6.143040 6.190901 18 S 4.809597 4.116962 5.347240 6.103551 5.602237 19 O 4.482064 3.764996 5.692553 5.885758 5.051674 11 12 13 14 15 11 C 0.000000 12 H 1.080459 0.000000 13 H 1.079948 1.801990 0.000000 14 C 2.942404 2.702718 4.022196 0.000000 15 H 4.021609 3.724396 5.101428 1.079343 0.000000 16 H 2.704187 2.093334 3.727047 1.082686 1.800394 17 O 3.324880 3.084787 3.995643 3.030272 3.592854 18 S 2.873263 2.982372 3.216839 3.750843 4.542010 19 O 3.511366 3.975406 3.616636 4.666945 5.451640 16 17 18 19 16 H 0.000000 17 O 2.697160 0.000000 18 S 3.472504 1.413919 0.000000 19 O 4.620457 2.632203 1.407680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4959024 0.6980553 0.6042825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7665330902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000361 0.000211 0.000039 Rot= 1.000000 0.000005 -0.000023 -0.000092 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) = -0.125615043463E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023772 -0.000018979 -0.000364044 2 6 0.000169952 0.000064246 0.000010718 3 6 -0.000172528 0.000581640 0.000245234 4 6 -0.000506306 -0.000228863 0.000171942 5 6 -0.000190053 0.000202988 0.000331063 6 6 0.000186207 -0.000000601 -0.000019186 7 1 -0.000049558 0.000137003 0.000058013 8 1 0.000058876 -0.000038545 -0.000016939 9 1 0.000093439 -0.000042854 -0.000042203 10 1 0.000014039 0.000015511 0.000029445 11 6 -0.000324922 0.000119385 0.000141819 12 1 0.000076296 0.000010911 -0.000033705 13 1 0.000021890 0.000056703 -0.000080053 14 6 0.000049289 -0.001058390 0.000065592 15 1 -0.000165358 0.000702744 -0.000140407 16 1 -0.000380140 -0.000041916 -0.000189965 17 8 0.000409515 -0.004332022 0.000187460 18 16 0.000757338 0.003908769 0.000066534 19 8 -0.000024206 -0.000037732 -0.000421317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004332022 RMS 0.000818761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt132 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25278 NET REACTION COORDINATE UP TO THIS POINT = 7.38202 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451710 -1.376418 0.509080 2 6 0 -0.634172 -0.243490 0.975081 3 6 0 -1.000823 1.107776 0.474048 4 6 0 -2.206745 1.210730 -0.364705 5 6 0 -2.921100 0.127980 -0.727356 6 6 0 -2.524351 -1.204559 -0.287200 7 1 0 -1.139245 -2.367803 0.838654 8 1 0 -2.494682 2.215040 -0.680849 9 1 0 -3.809990 0.203521 -1.351558 10 1 0 -3.124925 -2.046349 -0.632573 11 6 0 0.399471 -0.452949 1.811502 12 1 0 1.004247 0.341880 2.223583 13 1 0 0.667167 -1.427795 2.189405 14 6 0 -0.271407 2.203807 0.740690 15 1 0 -0.526272 3.188726 0.372159 16 1 0 0.638935 2.199074 1.322969 17 8 0 2.237655 1.029916 -0.529889 18 16 0 2.215555 -0.370042 -0.427728 19 8 0 1.847872 -1.465546 -1.234023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472770 0.000000 3 C 2.525023 1.487072 0.000000 4 C 2.833180 2.526414 1.472533 0.000000 5 C 2.439485 2.875120 2.467961 1.346910 0.000000 6 C 1.346906 2.467748 2.871851 2.437314 1.458357 7 H 1.090458 2.187789 3.497391 3.923459 3.443302 8 H 3.924575 3.499709 2.188934 1.091555 2.130684 9 H 3.394062 3.962181 3.470148 2.135121 1.088788 10 H 2.133501 3.469684 3.960420 3.394610 2.185917 11 C 2.444580 1.346065 2.487060 3.781014 4.220126 12 H 3.453085 2.141456 2.769075 4.214808 4.915500 13 H 2.704768 2.137907 3.486224 4.663117 4.878892 14 C 3.776873 2.485115 1.343291 2.440007 3.672205 15 H 4.660012 3.486439 2.136804 2.698041 4.038848 16 H 4.221061 2.776318 2.144855 3.452964 4.600772 17 O 4.525629 3.483373 3.391415 4.451143 5.240728 18 S 3.916534 3.178810 3.652703 4.696760 5.169432 19 O 3.732773 3.540354 4.201733 4.935391 5.053625 6 7 8 9 10 6 C 0.000000 7 H 2.130541 0.000000 8 H 3.442309 5.014833 0.000000 9 H 2.183669 4.305997 2.495214 0.000000 10 H 1.090222 2.492142 4.308012 2.459302 0.000000 11 C 3.676711 2.642110 4.658980 5.306172 4.575347 12 H 4.598533 3.722226 4.918024 5.998137 5.559796 13 H 4.045886 2.443617 5.613011 5.936711 4.767193 14 C 4.212988 4.654284 2.638911 4.571675 5.300212 15 H 4.871142 5.609667 2.435473 4.760824 5.930303 16 H 4.917696 4.924718 3.719556 5.561318 6.001200 17 O 5.265784 4.982054 4.880811 6.158902 6.183140 18 S 4.814860 4.104809 5.378945 6.122878 5.601134 19 O 4.481175 3.746055 5.719308 5.900085 5.042597 11 12 13 14 15 11 C 0.000000 12 H 1.080425 0.000000 13 H 1.079258 1.801816 0.000000 14 C 2.941950 2.700563 4.020974 0.000000 15 H 4.023742 3.724888 5.102837 1.082052 0.000000 16 H 2.707256 2.096122 3.729033 1.080645 1.800322 17 O 3.325646 3.094559 3.987648 3.047587 3.621249 18 S 2.884300 3.000591 3.219586 3.764955 4.563142 19 O 3.521142 3.991683 3.621512 4.674933 5.466135 16 17 18 19 16 H 0.000000 17 O 2.712179 0.000000 18 S 3.485832 1.403855 0.000000 19 O 4.629166 2.622035 1.409054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4977312 0.6953234 0.6018300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6487052984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000493 0.000381 0.000107 Rot= 1.000000 -0.000058 -0.000026 -0.000116 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) = -0.125865463496E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611426 -0.000068519 -0.000295555 2 6 -0.000058221 0.000039868 0.000162993 3 6 -0.000524103 -0.000489028 -0.000187136 4 6 -0.001002850 0.000215641 0.000415996 5 6 -0.000375051 -0.000328448 0.000392839 6 6 0.000054010 -0.000152418 -0.000475570 7 1 -0.000220297 0.000123122 0.000082446 8 1 0.000475802 -0.000545749 -0.000042809 9 1 0.000189963 0.000096720 -0.000060002 10 1 0.000046072 0.000436534 0.000198884 11 6 -0.000636745 0.000500383 -0.000082222 12 1 0.000235860 -0.000035806 -0.000001104 13 1 0.000040117 -0.000203783 -0.000025330 14 6 -0.000747168 0.001404909 -0.000086754 15 1 0.000277237 -0.000388571 0.000107193 16 1 0.000503625 -0.000203190 0.000077398 17 8 0.000802147 0.005886979 -0.000127568 18 16 -0.000052047 -0.006703407 -0.000575606 19 8 0.000380222 0.000414764 0.000521908 ------------------------------------------------------------------- Cartesian Forces: Max 0.006703407 RMS 0.001248315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt133 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25069 NET REACTION COORDINATE UP TO THIS POINT = 7.63271 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445532 -1.376100 0.501680 2 6 0 -0.635339 -0.240188 0.974061 3 6 0 -1.006067 1.110189 0.474596 4 6 0 -2.217199 1.211141 -0.356998 5 6 0 -2.927970 0.126925 -0.721429 6 6 0 -2.521126 -1.205808 -0.291146 7 1 0 -1.126639 -2.367709 0.823328 8 1 0 -2.509243 2.214540 -0.666792 9 1 0 -3.821118 0.203300 -1.339042 10 1 0 -3.118012 -2.047109 -0.640116 11 6 0 0.396211 -0.446791 1.813301 12 1 0 0.998708 0.349664 2.227762 13 1 0 0.667710 -1.421863 2.188913 14 6 0 -0.278780 2.209322 0.738829 15 1 0 -0.539572 3.194564 0.375270 16 1 0 0.638972 2.203087 1.313492 17 8 0 2.256489 1.033558 -0.527749 18 16 0 2.215176 -0.376693 -0.428502 19 8 0 1.850064 -1.469153 -1.235996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473042 0.000000 3 C 2.524974 1.486749 0.000000 4 C 2.833128 2.525937 1.472610 0.000000 5 C 2.439817 2.874999 2.467994 1.346674 0.000000 6 C 1.347025 2.467663 2.871516 2.436873 1.458371 7 H 1.090155 2.188707 3.497417 3.923093 3.443003 8 H 3.922946 3.497086 2.186755 1.089987 2.129895 9 H 3.395022 3.961858 3.469329 2.133709 1.088574 10 H 2.133341 3.469035 3.958715 3.392318 2.183839 11 C 2.444582 1.345772 2.486503 3.780058 4.219500 12 H 3.454262 2.142382 2.769677 4.214876 4.915907 13 H 2.704559 2.137792 3.485929 4.662303 4.878294 14 C 3.777936 2.486477 1.344194 2.440219 3.672456 15 H 4.661300 3.487872 2.138248 2.699003 4.039505 16 H 4.220756 2.776450 2.145770 3.454303 4.601568 17 O 4.535542 3.498648 3.413919 4.480466 5.266699 18 S 3.907024 3.179820 3.660985 4.708745 5.176040 19 O 3.726812 3.545692 4.211485 4.949670 5.063778 6 7 8 9 10 6 C 0.000000 7 H 2.129944 0.000000 8 H 3.440935 5.012889 0.000000 9 H 2.184869 4.306524 2.493596 0.000000 10 H 1.088964 2.491992 4.304993 2.459105 0.000000 11 C 3.676364 2.643680 4.655663 5.305256 4.574936 12 H 4.599306 3.724735 4.915478 5.997853 5.560273 13 H 4.045497 2.445227 5.609947 5.936093 4.767183 14 C 4.213321 4.655665 2.636430 4.570539 5.299050 15 H 4.871750 5.611086 2.434327 4.759735 5.929124 16 H 4.917484 4.924410 3.719263 5.561249 5.999641 17 O 5.281700 4.983933 4.911848 6.187474 6.195838 18 S 4.810287 4.086435 5.393645 6.132074 5.592671 19 O 4.479887 3.729474 5.735603 5.913546 5.036952 11 12 13 14 15 11 C 0.000000 12 H 1.081259 0.000000 13 H 1.079612 1.802603 0.000000 14 C 2.943643 2.703188 4.022945 0.000000 15 H 4.025306 3.727129 5.104727 1.082077 0.000000 16 H 2.707507 2.097731 3.729269 1.082842 1.803401 17 O 3.336553 3.105248 3.991688 3.068262 3.647376 18 S 2.887773 3.010503 3.215260 3.777559 4.581328 19 O 3.529465 4.003813 3.623562 4.686479 5.482408 16 17 18 19 16 H 0.000000 17 O 2.715572 0.000000 18 S 3.489159 1.414343 0.000000 19 O 4.631628 2.632557 1.406706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4960257 0.6934631 0.5993712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4028417180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000259 0.000252 0.000001 Rot= 1.000000 -0.000039 -0.000040 -0.000077 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) = -0.126486801980E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368983 0.000214007 -0.000374428 2 6 0.000080005 -0.000088175 -0.000212111 3 6 -0.000255633 0.000663600 0.000223835 4 6 -0.000414707 -0.000047408 0.000678454 5 6 -0.000375520 -0.000302737 0.000448151 6 6 0.000148935 0.000306497 -0.000243539 7 1 -0.000096824 0.000065494 0.000186362 8 1 0.000093483 0.000170100 -0.000277079 9 1 0.000106182 -0.000120330 -0.000178477 10 1 -0.000172411 -0.000175199 0.000015113 11 6 0.000002114 0.000447339 0.000076035 12 1 -0.000114321 -0.000294669 -0.000117640 13 1 -0.000047911 -0.000024126 0.000027922 14 6 -0.000267509 0.000140935 0.000073176 15 1 0.000364372 -0.000575187 0.000153953 16 1 -0.000447579 -0.000008179 -0.000390988 17 8 0.000266241 -0.005014292 0.000249761 18 16 0.001010014 0.005296163 0.000515463 19 8 -0.000247915 -0.000653832 -0.000853962 ------------------------------------------------------------------- Cartesian Forces: Max 0.005296163 RMS 0.001022142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt134 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24004 NET REACTION COORDINATE UP TO THIS POINT = 7.87275 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439177 -1.374326 0.492276 2 6 0 -0.636119 -0.236460 0.971380 3 6 0 -1.013276 1.114684 0.476755 4 6 0 -2.229732 1.213452 -0.347457 5 6 0 -2.936092 0.126861 -0.714848 6 6 0 -2.518680 -1.205926 -0.295672 7 1 0 -1.109656 -2.366503 0.803301 8 1 0 -2.530666 2.216749 -0.650556 9 1 0 -3.833904 0.200135 -1.326637 10 1 0 -3.109332 -2.050319 -0.650250 11 6 0 0.392541 -0.440713 1.814733 12 1 0 0.987785 0.356418 2.235020 13 1 0 0.665736 -1.415331 2.189726 14 6 0 -0.285584 2.213421 0.736960 15 1 0 -0.547236 3.196095 0.374406 16 1 0 0.636083 2.208752 1.303098 17 8 0 2.262988 1.022199 -0.527946 18 16 0 2.223764 -0.378897 -0.428175 19 8 0 1.851161 -1.471226 -1.237083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472814 0.000000 3 C 2.525234 1.487445 0.000000 4 C 2.833148 2.526099 1.472700 0.000000 5 C 2.439563 2.874933 2.468386 1.347071 0.000000 6 C 1.347052 2.467655 2.871953 2.437122 1.458171 7 H 1.090750 2.188509 3.497798 3.923633 3.443473 8 H 3.923421 3.498317 2.188115 1.090429 2.129820 9 H 3.394421 3.961985 3.470528 2.135175 1.088909 10 H 2.133484 3.469373 3.959904 3.393757 2.185017 11 C 2.444527 1.345773 2.487120 3.779900 4.219089 12 H 3.452936 2.141343 2.769605 4.213800 4.914389 13 H 2.704381 2.137506 3.486306 4.661709 4.877302 14 C 3.776582 2.485909 1.343304 2.440412 3.672420 15 H 4.658133 3.485213 2.135401 2.698657 4.038973 16 H 4.219310 2.776255 2.144810 3.453671 4.600739 17 O 4.526611 3.498146 3.428102 4.500410 5.278920 18 S 3.905796 3.187157 3.678058 4.730298 5.192502 19 O 3.718386 3.548031 4.222461 4.965141 5.073894 6 7 8 9 10 6 C 0.000000 7 H 2.130735 0.000000 8 H 3.441044 5.013898 0.000000 9 H 2.183966 4.306483 2.494443 0.000000 10 H 1.089769 2.492285 4.306127 2.459075 0.000000 11 C 3.676216 2.643532 4.656704 5.304878 4.574941 12 H 4.597892 3.723355 4.915982 5.996541 5.559094 13 H 4.044942 2.445183 5.610365 5.934754 4.766530 14 C 4.212479 4.653945 2.639244 4.571907 5.298810 15 H 4.869639 5.607385 2.437963 4.761461 5.927826 16 H 4.916158 4.922434 3.720904 5.561549 5.998615 17 O 5.280421 4.962887 4.941772 6.203692 6.190085 18 S 4.815839 4.071707 5.421387 6.151248 5.593288 19 O 4.477963 3.705554 5.757221 5.926334 5.028540 11 12 13 14 15 11 C 0.000000 12 H 1.079987 0.000000 13 H 1.079415 1.801350 0.000000 14 C 2.943785 2.704461 4.022857 0.000000 15 H 4.022946 3.725847 5.102150 1.079609 0.000000 16 H 2.709381 2.103167 3.731081 1.081667 1.799322 17 O 3.335690 3.115026 3.984785 3.084512 3.665709 18 S 2.896176 3.026704 3.217927 3.791369 4.593816 19 O 3.535975 4.017611 3.626483 4.694587 5.489362 16 17 18 19 16 H 0.000000 17 O 2.721663 0.000000 18 S 3.494848 1.405192 0.000000 19 O 4.633700 2.624814 1.409378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983614 0.6910679 0.5969853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3089810214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000336 0.000206 -0.000057 Rot= 1.000000 -0.000040 -0.000026 -0.000093 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) = -0.126973149860E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000523514 -0.000123761 -0.000523880 2 6 -0.000119953 0.000265750 -0.000010932 3 6 -0.000627199 -0.000664235 -0.000038555 4 6 -0.000873440 -0.000281235 0.000441890 5 6 -0.000358943 -0.000008478 0.000573409 6 6 0.000271390 -0.000167266 -0.000296898 7 1 -0.000303266 0.000289330 0.000160763 8 1 0.000273978 -0.000007096 -0.000126114 9 1 0.000297178 0.000054308 -0.000111782 10 1 -0.000047940 0.000206738 0.000160545 11 6 -0.000594689 0.000175429 -0.000037505 12 1 0.000304813 0.000149742 0.000033797 13 1 0.000063605 -0.000165477 -0.000039544 14 6 0.000242792 0.000053977 -0.000032415 15 1 -0.000092253 0.000688010 -0.000142300 16 1 0.000038734 -0.000142448 0.000077394 17 8 0.000686569 0.004224728 -0.000077329 18 16 -0.000165841 -0.005477774 -0.000795409 19 8 0.000480951 0.000929758 0.000784868 ------------------------------------------------------------------- Cartesian Forces: Max 0.005477774 RMS 0.000986476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt135 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24389 NET REACTION COORDINATE UP TO THIS POINT = 8.11664 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433279 -1.372933 0.484518 2 6 0 -0.637670 -0.232413 0.969637 3 6 0 -1.019792 1.117478 0.477430 4 6 0 -2.243027 1.214760 -0.336964 5 6 0 -2.943856 0.125824 -0.708156 6 6 0 -2.515563 -1.207120 -0.300078 7 1 0 -1.099027 -2.363074 0.791893 8 1 0 -2.551969 2.219311 -0.630437 9 1 0 -3.843259 0.197319 -1.317339 10 1 0 -3.102084 -2.052280 -0.658040 11 6 0 0.388122 -0.434878 1.816550 12 1 0 0.980548 0.363975 2.240244 13 1 0 0.664745 -1.409909 2.188388 14 6 0 -0.289737 2.216384 0.731646 15 1 0 -0.558195 3.202645 0.375606 16 1 0 0.636006 2.210777 1.290879 17 8 0 2.279493 1.022725 -0.525487 18 16 0 2.225243 -0.385001 -0.428488 19 8 0 1.855238 -1.473072 -1.239452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472793 0.000000 3 C 2.524513 1.486772 0.000000 4 C 2.833140 2.525607 1.472754 0.000000 5 C 2.439382 2.874338 2.467998 1.347118 0.000000 6 C 1.347005 2.467531 2.871515 2.437445 1.458322 7 H 1.089304 2.187272 3.495626 3.922238 3.442114 8 H 3.924131 3.497961 2.188372 1.091189 2.131268 9 H 3.394169 3.961153 3.469849 2.134728 1.088642 10 H 2.133509 3.469090 3.958863 3.393320 2.184419 11 C 2.443718 1.345549 2.487021 3.779137 4.217891 12 H 3.453402 2.142136 2.770675 4.213938 4.914339 13 H 2.703006 2.137319 3.486076 4.660625 4.875494 14 C 3.775177 2.484815 1.343578 2.441418 3.672577 15 H 4.659780 3.486949 2.138075 2.701500 4.041379 16 H 4.216056 2.773918 2.144451 3.454092 4.599846 17 O 4.532545 3.510072 3.449652 4.530519 5.302940 18 S 3.897996 3.189719 3.688954 4.746900 5.201802 19 O 3.714356 3.554419 4.233724 4.983443 5.086260 6 7 8 9 10 6 C 0.000000 7 H 2.129601 0.000000 8 H 3.442512 5.013214 0.000000 9 H 2.184043 4.305261 2.495539 0.000000 10 H 1.089239 2.492215 4.306957 2.458599 0.000000 11 C 3.675303 2.641870 4.655814 5.303350 4.573962 12 H 4.598300 3.722788 4.915461 5.996106 5.559337 13 H 4.043258 2.443279 5.609301 5.932571 4.764850 14 C 4.211785 4.650808 2.640639 4.571924 5.297360 15 H 4.871741 5.607408 2.440124 4.763370 5.929084 16 H 4.913812 4.917259 3.722192 5.560632 5.995436 17 O 5.292974 4.961202 4.978540 6.228676 6.199564 18 S 4.813274 4.056215 5.444721 6.160834 5.586853 19 O 4.478510 3.694069 5.781700 5.938782 5.024795 11 12 13 14 15 11 C 0.000000 12 H 1.081042 0.000000 13 H 1.079569 1.802522 0.000000 14 C 2.943756 2.705718 4.022826 0.000000 15 H 4.025346 3.728626 5.104646 1.082379 0.000000 16 H 2.708739 2.104918 3.730377 1.081560 1.802122 17 O 3.344701 3.125776 3.986256 3.099378 3.690053 18 S 2.901327 3.038480 3.214597 3.799769 4.611432 19 O 3.545338 4.030893 3.629235 4.700875 5.504126 16 17 18 19 16 H 0.000000 17 O 2.722443 0.000000 18 S 3.495706 1.412106 0.000000 19 O 4.632476 2.630350 1.406579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4987354 0.6888259 0.5944546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.1030707764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000340 0.000258 0.000024 Rot= 1.000000 -0.000029 -0.000041 -0.000078 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) = -0.127570527482E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070655 0.000311729 -0.000442334 2 6 -0.000036302 -0.000049087 -0.000117366 3 6 -0.000478195 0.000147107 0.000005236 4 6 -0.000766040 -0.000015431 0.000377768 5 6 -0.000079121 0.000143836 0.000339147 6 6 0.000172924 0.000215100 -0.000201115 7 1 0.000010207 -0.000414203 0.000202231 8 1 0.000323706 -0.000435742 -0.000070856 9 1 0.000080696 0.000038584 -0.000042782 10 1 -0.000111789 -0.000032000 0.000057430 11 6 0.000051916 0.000421512 0.000094099 12 1 -0.000061305 -0.000230901 -0.000108097 13 1 0.000019178 -0.000041402 0.000045654 14 6 -0.000666190 0.000967207 -0.000134827 15 1 0.000379637 -0.000694163 0.000110914 16 1 0.000155624 -0.000039549 -0.000086180 17 8 0.000287373 -0.002939945 0.000221413 18 16 0.000901781 0.003449845 0.000555732 19 8 -0.000254757 -0.000802497 -0.000806066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449845 RMS 0.000695613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt136 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24291 NET REACTION COORDINATE UP TO THIS POINT = 8.35955 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428467 -1.372007 0.475315 2 6 0 -0.639095 -0.229720 0.966823 3 6 0 -1.027638 1.120671 0.479199 4 6 0 -2.256186 1.215880 -0.327478 5 6 0 -2.953396 0.126214 -0.700754 6 6 0 -2.515145 -1.206732 -0.303125 7 1 0 -1.086407 -2.363726 0.774191 8 1 0 -2.567641 2.218279 -0.617798 9 1 0 -3.856005 0.196755 -1.305222 10 1 0 -3.098781 -2.052765 -0.663199 11 6 0 0.384200 -0.428889 1.817529 12 1 0 0.971211 0.371212 2.244721 13 1 0 0.663961 -1.403458 2.188891 14 6 0 -0.298336 2.221520 0.728651 15 1 0 -0.567254 3.204919 0.373264 16 1 0 0.635995 2.215145 1.276317 17 8 0 2.291085 1.014806 -0.523927 18 16 0 2.234453 -0.388021 -0.428596 19 8 0 1.856689 -1.475104 -1.241347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472925 0.000000 3 C 2.524702 1.487380 0.000000 4 C 2.833152 2.525858 1.472794 0.000000 5 C 2.439920 2.874629 2.467747 1.346406 0.000000 6 C 1.346906 2.467162 2.870803 2.436535 1.458396 7 H 1.090797 2.188875 3.497355 3.923727 3.443967 8 H 3.922087 3.496143 2.186265 1.089080 2.128949 9 H 3.394741 3.961386 3.469501 2.134015 1.088605 10 H 2.132978 3.468504 3.957954 3.392155 2.184147 11 C 2.444744 1.345549 2.487076 3.778619 4.217752 12 H 3.453703 2.141782 2.770227 4.212572 4.913083 13 H 2.704735 2.137537 3.486514 4.660505 4.875984 14 C 3.775554 2.486246 1.343867 2.441290 3.671900 15 H 4.658363 3.486290 2.137116 2.701816 4.040497 16 H 4.215598 2.774708 2.144982 3.454765 4.599584 17 O 4.531051 3.515271 3.468630 4.555952 5.322166 18 S 3.899008 3.198363 3.706951 4.769546 5.220373 19 O 3.708072 3.557517 4.244722 4.999229 5.098370 6 7 8 9 10 6 C 0.000000 7 H 2.130853 0.000000 8 H 3.439837 5.012629 0.000000 9 H 2.184463 4.307051 2.493791 0.000000 10 H 1.089062 2.492476 4.304183 2.458845 0.000000 11 C 3.675380 2.644775 4.653137 5.303050 4.574073 12 H 4.597403 3.725069 4.912143 5.994543 5.558462 13 H 4.044202 2.446892 5.606937 5.932925 4.765947 14 C 4.210905 4.652699 2.638689 4.570921 5.296155 15 H 4.869748 5.607144 2.440740 4.762588 5.926730 16 H 4.912592 4.917810 3.721689 5.560243 5.993774 17 O 5.299418 4.950459 5.006434 6.250308 6.203229 18 S 4.821277 4.047001 5.467057 6.180948 5.591941 19 O 4.479421 3.676119 5.796946 5.952652 5.022413 11 12 13 14 15 11 C 0.000000 12 H 1.080387 0.000000 13 H 1.079797 1.801935 0.000000 14 C 2.945535 2.708109 4.024771 0.000000 15 H 4.024391 3.728153 5.103874 1.079671 0.000000 16 H 2.710576 2.109565 3.732004 1.083029 1.800824 17 O 3.347071 3.133957 3.981823 3.119328 3.711016 18 S 2.910359 3.052677 3.216955 3.816274 4.626203 19 O 3.552395 4.042971 3.632391 4.710632 5.512266 16 17 18 19 16 H 0.000000 17 O 2.724153 0.000000 18 S 3.498324 1.407203 0.000000 19 O 4.631054 2.627365 1.408907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5007712 0.6856826 0.5914150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9323188171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000334 0.000199 -0.000114 Rot= 1.000000 0.000001 -0.000038 -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) = -0.128091943804E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384619 -0.000065296 -0.000101624 2 6 -0.000117665 0.000280633 0.000007024 3 6 -0.000145165 0.000131945 0.000205308 4 6 0.000090769 -0.000070748 0.000553163 5 6 -0.000363776 -0.000628149 0.000171318 6 6 0.000010298 0.000048404 -0.000092122 7 1 -0.000195195 0.000309530 -0.000015707 8 1 -0.000151928 0.000629180 -0.000169289 9 1 0.000030905 -0.000031224 -0.000051799 10 1 -0.000140785 -0.000122746 -0.000052159 11 6 -0.000224845 0.000035244 -0.000096654 12 1 0.000073733 0.000014623 -0.000001789 13 1 -0.000001251 0.000031298 -0.000056514 14 6 0.000582582 -0.000775568 -0.000117029 15 1 -0.000155387 0.000471832 -0.000057038 16 1 -0.000550801 -0.000005716 -0.000116710 17 8 0.000510457 0.001927444 0.000034799 18 16 -0.000031010 -0.003012722 -0.000650008 19 8 0.000394443 0.000832036 0.000606832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012722 RMS 0.000564004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt137 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25003 NET REACTION COORDINATE UP TO THIS POINT = 8.60959 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424313 -1.369874 0.468569 2 6 0 -0.641972 -0.225323 0.965518 3 6 0 -1.035034 1.124109 0.480558 4 6 0 -2.270773 1.217965 -0.315063 5 6 0 -2.961655 0.124666 -0.693899 6 6 0 -2.513353 -1.207950 -0.307682 7 1 0 -1.076628 -2.360350 0.761458 8 1 0 -2.595658 2.223786 -0.591821 9 1 0 -3.868530 0.193751 -1.292455 10 1 0 -3.091883 -2.056352 -0.673649 11 6 0 0.380160 -0.423615 1.816788 12 1 0 0.962842 0.377346 2.248794 13 1 0 0.663392 -1.398289 2.184302 14 6 0 -0.299859 2.222283 0.719483 15 1 0 -0.573764 3.207407 0.367076 16 1 0 0.634690 2.217737 1.261426 17 8 0 2.305489 1.012937 -0.519813 18 16 0 2.238286 -0.393174 -0.428403 19 8 0 1.861741 -1.475610 -1.244050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472757 0.000000 3 C 2.524209 1.486826 0.000000 4 C 2.833282 2.525067 1.472710 0.000000 5 C 2.438935 2.873515 2.467814 1.347642 0.000000 6 C 1.347143 2.467522 2.871455 2.438025 1.458082 7 H 1.089822 2.188358 3.496011 3.922910 3.441903 8 H 3.925668 3.498618 2.189711 1.092621 2.133232 9 H 3.394161 3.960397 3.469559 2.134745 1.088790 10 H 2.134644 3.470101 3.959565 3.394696 2.184996 11 C 2.443199 1.344891 2.486711 3.777171 4.215672 12 H 3.452606 2.141362 2.770527 4.211446 4.911718 13 H 2.702417 2.136646 3.485668 4.658426 4.872822 14 C 3.772392 2.483616 1.342964 2.442016 3.671894 15 H 4.656741 3.485172 2.136768 2.702413 4.041162 16 H 4.211778 2.772358 2.143305 3.453488 4.597602 17 O 4.534987 3.525198 3.488867 4.585426 5.344356 18 S 3.895271 3.204228 3.720615 4.789596 5.232403 19 O 3.707074 3.565668 4.257243 5.019566 5.111625 6 7 8 9 10 6 C 0.000000 7 H 2.129617 0.000000 8 H 3.444463 5.015289 0.000000 9 H 2.184273 4.305428 2.496424 0.000000 10 H 1.090144 2.492629 4.309584 2.459485 0.000000 11 C 3.674367 2.643273 4.654634 5.300933 4.574187 12 H 4.597028 3.723787 4.913386 5.993021 5.559169 13 H 4.042020 2.444937 5.607824 5.929649 4.764768 14 C 4.209646 4.648189 2.643901 4.571460 5.295558 15 H 4.869567 5.604314 2.444391 4.763575 5.927157 16 H 4.909951 4.912989 3.724206 5.558581 5.991636 17 O 5.310233 4.945648 5.049017 6.275870 6.210944 18 S 4.822501 4.034130 5.499291 6.195504 5.589008 19 O 4.482174 3.665903 5.829180 5.968678 5.020061 11 12 13 14 15 11 C 0.000000 12 H 1.080595 0.000000 13 H 1.079480 1.801863 0.000000 14 C 2.944024 2.708690 4.022697 0.000000 15 H 4.024420 3.729781 5.103460 1.081519 0.000000 16 H 2.711080 2.114147 3.732046 1.080327 1.799908 17 O 3.351161 3.141951 3.977780 3.128292 3.727246 18 S 2.914523 3.063958 3.211974 3.821052 4.637304 19 O 3.559565 4.054802 3.632577 4.711941 5.518882 16 17 18 19 16 H 0.000000 17 O 2.723219 0.000000 18 S 3.499128 1.410680 0.000000 19 O 4.628594 2.629505 1.406675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5033105 0.6830924 0.5887157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7622712340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000432 0.000215 -0.000076 Rot= 1.000000 -0.000030 -0.000057 -0.000078 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) = -0.128477206734E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254923 -0.000051166 -0.000494436 2 6 -0.000504213 -0.000137647 -0.000423450 3 6 -0.000614612 -0.000468324 -0.000337180 4 6 -0.001116161 0.000040934 -0.000100811 5 6 -0.000026896 0.000966476 0.000482577 6 6 0.000145734 -0.000116065 -0.000165596 7 1 0.000041407 -0.000137074 0.000127771 8 1 0.000521550 -0.001171654 0.000152474 9 1 0.000131450 -0.000009971 0.000003683 10 1 0.000192234 0.000323200 0.000198118 11 6 0.000363452 0.000187146 0.000498278 12 1 0.000079295 -0.000048212 -0.000054460 13 1 0.000075150 -0.000116595 0.000055558 14 6 -0.000849083 0.001291958 -0.000165690 15 1 0.000218338 -0.000233840 -0.000022875 16 1 0.000770842 -0.000101619 0.000218212 17 8 0.000276973 -0.001689342 0.000194061 18 16 0.000745228 0.002151521 0.000473084 19 8 -0.000195767 -0.000679725 -0.000639320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151521 RMS 0.000573893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt138 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25349 NET REACTION COORDINATE UP TO THIS POINT = 8.86308 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420610 -1.369869 0.458865 2 6 0 -0.642972 -0.224317 0.961027 3 6 0 -1.040896 1.125185 0.479265 4 6 0 -2.283059 1.218116 -0.306878 5 6 0 -2.973569 0.126481 -0.683716 6 6 0 -2.514818 -1.206945 -0.309257 7 1 0 -1.065531 -2.360773 0.743844 8 1 0 -2.608163 2.220289 -0.580777 9 1 0 -3.885331 0.194520 -1.274779 10 1 0 -3.091164 -2.054689 -0.676118 11 6 0 0.376511 -0.418984 1.818295 12 1 0 0.954599 0.384522 2.251924 13 1 0 0.663670 -1.393063 2.185205 14 6 0 -0.307644 2.227180 0.714116 15 1 0 -0.584654 3.211463 0.363690 16 1 0 0.638194 2.220922 1.243254 17 8 0 2.318550 1.007517 -0.516458 18 16 0 2.246837 -0.396082 -0.427919 19 8 0 1.863859 -1.476464 -1.245897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472813 0.000000 3 C 2.523865 1.487143 0.000000 4 C 2.833346 2.525487 1.472965 0.000000 5 C 2.440541 2.874009 2.466812 1.345541 0.000000 6 C 1.346791 2.466371 2.869328 2.436112 1.459006 7 H 1.090497 2.188646 3.496071 3.923626 3.444557 8 H 3.921782 3.495030 2.186154 1.088606 2.127946 9 H 3.395245 3.960701 3.468951 2.133508 1.088712 10 H 2.132584 3.467586 3.956021 3.391257 2.184350 11 C 2.445787 1.346160 2.487268 3.777535 4.216708 12 H 3.454644 2.142272 2.770001 4.210081 4.910710 13 H 2.706476 2.138198 3.486739 4.659608 4.875370 14 C 3.773938 2.486614 1.344324 2.441906 3.670699 15 H 4.657948 3.487807 2.138707 2.703270 4.039937 16 H 4.212804 2.774929 2.145614 3.455756 4.598340 17 O 4.537019 3.531429 3.505879 4.611191 5.367563 18 S 3.896770 3.210867 3.734491 4.810431 5.252728 19 O 3.702069 3.566873 4.264078 5.033831 5.127006 6 7 8 9 10 6 C 0.000000 7 H 2.130909 0.000000 8 H 3.439240 5.012032 0.000000 9 H 2.185096 4.307625 2.493299 0.000000 10 H 1.088775 2.492622 4.303233 2.459276 0.000000 11 C 3.675206 2.646597 4.650762 5.301584 4.574100 12 H 4.596658 3.727181 4.907903 5.991549 5.558001 13 H 4.044721 2.450331 5.604629 5.931722 4.766938 14 C 4.208578 4.650225 2.639921 4.570258 5.292933 15 H 4.868338 5.605852 2.443160 4.762456 5.924200 16 H 4.909383 4.913657 3.723697 5.559593 5.989403 17 O 5.320547 4.938193 5.074195 6.302710 6.218328 18 S 4.831660 4.025522 5.517226 6.218478 5.595251 19 O 4.485838 3.649987 5.840150 5.987170 5.021080 11 12 13 14 15 11 C 0.000000 12 H 1.080667 0.000000 13 H 1.079775 1.802470 0.000000 14 C 2.947790 2.711734 4.026626 0.000000 15 H 4.027388 3.731799 5.106652 1.080900 0.000000 16 H 2.714453 2.118937 3.734811 1.083806 1.802820 17 O 3.355219 3.148400 3.974971 3.146233 3.749751 18 S 2.923033 3.075837 3.213846 3.835508 4.653855 19 O 3.566475 4.065067 3.635914 4.719540 5.528349 16 17 18 19 16 H 0.000000 17 O 2.718921 0.000000 18 S 3.497036 1.408216 0.000000 19 O 4.622639 2.628495 1.408185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5061724 0.6798045 0.5856111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5776275792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000349 0.000201 -0.000105 Rot= 1.000000 0.000022 -0.000064 -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) = -0.128914562198E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324962 0.000063730 0.000054808 2 6 0.000681907 0.000204936 0.000707180 3 6 0.000279381 0.000964526 0.000297904 4 6 0.000756377 0.000561831 0.000809874 5 6 -0.000701652 -0.001752868 -0.000148369 6 6 -0.000278546 0.000284075 -0.000075897 7 1 -0.000105464 0.000166158 -0.000089436 8 1 -0.000235425 0.000894393 -0.000149880 9 1 0.000049088 -0.000084742 -0.000006276 10 1 -0.000200796 -0.000215545 -0.000150091 11 6 -0.000695486 0.000197898 -0.000845727 12 1 -0.000076206 -0.000119395 -0.000037596 13 1 -0.000095778 0.000097606 -0.000008080 14 6 0.000411093 -0.000924337 -0.000277924 15 1 0.000018771 -0.000189420 0.000158181 16 1 -0.000898806 0.000041619 -0.000293593 17 8 0.000377180 0.000720326 0.000114925 18 16 0.000146843 -0.001362593 -0.000350898 19 8 0.000242555 0.000451803 0.000290895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752868 RMS 0.000511521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt139 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25081 NET REACTION COORDINATE UP TO THIS POINT = 9.11389 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417123 -1.367590 0.451856 2 6 0 -0.646125 -0.219762 0.960313 3 6 0 -1.048206 1.129425 0.480896 4 6 0 -2.297092 1.220457 -0.294389 5 6 0 -2.982012 0.124030 -0.676748 6 6 0 -2.514705 -1.207996 -0.312806 7 1 0 -1.053384 -2.358797 0.725841 8 1 0 -2.635046 2.225611 -0.555108 9 1 0 -3.899003 0.190818 -1.259919 10 1 0 -3.086561 -2.057742 -0.685388 11 6 0 0.372878 -0.414569 1.814520 12 1 0 0.946694 0.388589 2.253697 13 1 0 0.661786 -1.388567 2.179565 14 6 0 -0.308619 2.227583 0.703987 15 1 0 -0.587353 3.210981 0.354293 16 1 0 0.636797 2.223289 1.226918 17 8 0 2.331054 1.004483 -0.511275 18 16 0 2.252331 -0.400199 -0.427412 19 8 0 1.868218 -1.476943 -1.247997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473253 0.000000 3 C 2.524287 1.487217 0.000000 4 C 2.833587 2.524718 1.472777 0.000000 5 C 2.438761 2.873070 2.467907 1.348134 0.000000 6 C 1.347170 2.467596 2.871257 2.438253 1.457780 7 H 1.090809 2.190047 3.496815 3.924122 3.442570 8 H 3.925354 3.497450 2.189290 1.092026 2.133501 9 H 3.393897 3.959699 3.469649 2.135069 1.088770 10 H 2.134633 3.470191 3.958932 3.394514 2.184292 11 C 2.443196 1.343870 2.486353 3.774858 4.213288 12 H 3.452307 2.140095 2.769709 4.207956 4.908384 13 H 2.703198 2.136191 3.485661 4.656438 4.870702 14 C 3.770626 2.483769 1.342650 2.442353 3.671294 15 H 4.654175 3.484352 2.135717 2.702995 4.040632 16 H 4.208768 2.772268 2.142971 3.453659 4.596370 17 O 4.539072 3.539482 3.524118 4.638256 5.388066 18 S 3.895362 3.218599 3.749442 4.831301 5.266434 19 O 3.700665 3.574780 4.276418 5.053231 5.139472 6 7 8 9 10 6 C 0.000000 7 H 2.130397 0.000000 8 H 3.444248 5.015903 0.000000 9 H 2.184029 4.305964 2.496943 0.000000 10 H 1.089910 2.493193 4.309054 2.458896 0.000000 11 C 3.673306 2.645650 4.651161 5.297890 4.573541 12 H 4.595357 3.725960 4.908452 5.988771 5.557868 13 H 4.041611 2.448768 5.604447 5.926660 4.765066 14 C 4.207599 4.646507 2.645296 4.571236 5.292573 15 H 4.866935 5.601576 2.447654 4.763831 5.923378 16 H 4.906775 4.909511 3.725665 5.557767 5.987281 17 O 5.330650 4.929150 5.114217 6.327410 6.225599 18 S 4.836352 4.011713 5.549561 6.235485 5.596228 19 O 4.489647 3.634482 5.870978 6.003533 5.020328 11 12 13 14 15 11 C 0.000000 12 H 1.080372 0.000000 13 H 1.079536 1.801375 0.000000 14 C 2.945962 2.712805 4.024370 0.000000 15 H 4.024788 3.731880 5.103705 1.080301 0.000000 16 H 2.715369 2.125191 3.735461 1.080410 1.798764 17 O 3.355217 3.152910 3.969100 3.152888 3.759646 18 S 2.925544 3.084674 3.209833 3.839760 4.659987 19 O 3.569831 4.073239 3.634758 4.719361 5.529357 16 17 18 19 16 H 0.000000 17 O 2.716120 0.000000 18 S 3.497062 1.409383 0.000000 19 O 4.618801 2.629534 1.407224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5098940 0.6772471 0.5828919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.4453648895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000401 0.000132 -0.000188 Rot= 1.000000 -0.000035 -0.000063 -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) = -0.129266747045E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093831 -0.000248042 -0.000404717 2 6 -0.001282460 -0.000188003 -0.001379869 3 6 -0.000715036 -0.000919736 -0.000383973 4 6 -0.001247162 -0.000616869 -0.000286085 5 6 0.000043324 0.001721208 0.000834388 6 6 0.000352684 -0.000268503 -0.000022863 7 1 -0.000142293 0.000380446 0.000109731 8 1 0.000397756 -0.000954971 0.000099096 9 1 0.000182624 0.000009339 -0.000082311 10 1 0.000181154 0.000190469 0.000136154 11 6 0.000928273 -0.000015683 0.001296500 12 1 0.000209790 0.000063688 -0.000013636 13 1 0.000106936 -0.000136030 -0.000016259 14 6 -0.000434706 0.000920967 -0.000127775 15 1 -0.000001436 0.000334686 -0.000128936 16 1 0.000784943 -0.000115222 0.000293179 17 8 0.000268758 -0.000573386 0.000146708 18 16 0.000468600 0.000570644 0.000151422 19 8 -0.000007917 -0.000155002 -0.000220752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721208 RMS 0.000564528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt140 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25190 NET REACTION COORDINATE UP TO THIS POINT = 9.36579 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414212 -1.367244 0.442659 2 6 0 -0.646643 -0.219486 0.953907 3 6 0 -1.052621 1.129375 0.477592 4 6 0 -2.309586 1.220617 -0.285187 5 6 0 -2.994847 0.126473 -0.664889 6 6 0 -2.516065 -1.207272 -0.315186 7 1 0 -1.046523 -2.355935 0.713095 8 1 0 -2.651378 2.224171 -0.538124 9 1 0 -3.916549 0.192076 -1.240540 10 1 0 -3.084070 -2.057537 -0.691462 11 6 0 0.369581 -0.410801 1.816821 12 1 0 0.940013 0.394775 2.256642 13 1 0 0.661984 -1.384691 2.179427 14 6 0 -0.312965 2.230333 0.695314 15 1 0 -0.595902 3.214759 0.348589 16 1 0 0.642412 2.223924 1.206528 17 8 0 2.343173 1.000841 -0.506956 18 16 0 2.259365 -0.402948 -0.426219 19 8 0 1.871452 -1.476716 -1.249388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472374 0.000000 3 C 2.522910 1.486985 0.000000 4 C 2.833458 2.524804 1.473132 0.000000 5 C 2.440545 2.873021 2.466438 1.345699 0.000000 6 C 1.346849 2.465980 2.868812 2.436838 1.459589 7 H 1.088963 2.186848 3.493263 3.922196 3.443422 8 H 3.923108 3.495222 2.187756 1.089917 2.129408 9 H 3.395045 3.959453 3.468802 2.133759 1.088675 10 H 2.133345 3.467956 3.955993 3.392813 2.185994 11 C 2.446430 1.346823 2.487637 3.775964 4.215083 12 H 3.455086 2.142875 2.770424 4.207470 4.908202 13 H 2.706891 2.138249 3.486639 4.657487 4.873004 14 C 3.770827 2.485925 1.344099 2.442827 3.669995 15 H 4.655452 3.487553 2.138705 2.704624 4.039751 16 H 4.208288 2.774119 2.145349 3.456318 4.596864 17 O 4.541755 3.544336 3.537976 4.663223 5.411462 18 S 3.896149 3.222310 3.759540 4.850894 5.286208 19 O 3.697377 3.574344 4.280698 5.068172 5.156813 6 7 8 9 10 6 C 0.000000 7 H 2.129870 0.000000 8 H 3.441338 5.011834 0.000000 9 H 2.185362 4.306518 2.494686 0.000000 10 H 1.089571 2.492673 4.306247 2.460745 0.000000 11 C 3.675156 2.647094 4.649197 5.299229 4.575033 12 H 4.596230 3.727635 4.904640 5.988118 5.558632 13 H 4.044079 2.452028 5.602440 5.928350 4.767353 14 C 4.206172 4.644596 2.643781 4.570321 5.290368 15 H 4.866414 5.600764 2.447959 4.763260 5.921976 16 H 4.905578 4.906229 3.727313 5.558838 5.984977 17 O 5.340855 4.924074 5.142280 6.354240 6.232390 18 S 4.843965 4.005132 5.570428 6.257722 5.600028 19 O 4.493956 3.624768 5.887143 6.023778 5.020541 11 12 13 14 15 11 C 0.000000 12 H 1.080643 0.000000 13 H 1.079558 1.802710 0.000000 14 C 2.949447 2.716058 4.027594 0.000000 15 H 4.028964 3.735239 5.107758 1.081373 0.000000 16 H 2.718211 2.130045 3.737515 1.083572 1.803118 17 O 3.359722 3.158108 3.966587 3.164201 3.777771 18 S 2.933014 3.094316 3.210114 3.848231 4.673402 19 O 3.576790 4.081948 3.637039 4.721838 5.536362 16 17 18 19 16 H 0.000000 17 O 2.706389 0.000000 18 S 3.490108 1.408605 0.000000 19 O 4.608340 2.629071 1.407501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5138303 0.6742244 0.5800928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.2832900779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000363 0.000191 -0.000074 Rot= 1.000000 0.000016 -0.000077 -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) = -0.129664180468E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085582 0.000351307 -0.000214592 2 6 0.001439365 0.000327407 0.001570954 3 6 0.000226495 0.000972524 0.000156793 4 6 0.000447371 0.000860946 0.000797741 5 6 -0.000444977 -0.001868786 -0.000217839 6 6 -0.000480330 0.000421669 -0.000239820 7 1 0.000177260 -0.000592773 0.000012788 8 1 0.000073121 0.000222572 -0.000065525 9 1 0.000035915 -0.000070132 0.000039399 10 1 -0.000045004 0.000186539 0.000058170 11 6 -0.001320207 0.000330938 -0.001632448 12 1 -0.000150718 -0.000141684 -0.000049600 13 1 -0.000090379 0.000055581 0.000084926 14 6 0.000134888 -0.000548684 -0.000303222 15 1 0.000111152 -0.000396779 0.000216810 16 1 -0.000714208 0.000029427 -0.000314462 17 8 0.000286377 0.000177483 0.000156104 18 16 0.000302738 -0.000383039 -0.000042508 19 8 0.000096722 0.000065484 -0.000013667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868786 RMS 0.000567046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt141 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 9.61512 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410724 -1.365983 0.433789 2 6 0 -0.649520 -0.215599 0.953328 3 6 0 -1.059155 1.133056 0.478569 4 6 0 -2.322001 1.221998 -0.274095 5 6 0 -3.004137 0.124444 -0.656472 6 6 0 -2.518406 -1.206932 -0.316108 7 1 0 -1.029460 -2.358655 0.686260 8 1 0 -2.670060 2.225010 -0.519865 9 1 0 -3.932447 0.189562 -1.221866 10 1 0 -3.085395 -2.055857 -0.693616 11 6 0 0.365869 -0.407407 1.811063 12 1 0 0.931710 0.397951 2.256621 13 1 0 0.659501 -1.380724 2.174737 14 6 0 -0.314727 2.231344 0.684606 15 1 0 -0.600435 3.214755 0.339426 16 1 0 0.643041 2.226551 1.186343 17 8 0 2.354984 0.997836 -0.500981 18 16 0 2.265646 -0.406434 -0.425098 19 8 0 1.875787 -1.476884 -1.251192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474020 0.000000 3 C 2.524045 1.487302 0.000000 4 C 2.833580 2.523974 1.472818 0.000000 5 C 2.439058 2.872508 2.467503 1.347645 0.000000 6 C 1.347072 2.467173 2.869925 2.437220 1.457512 7 H 1.092932 2.192799 3.498008 3.926070 3.445005 8 H 3.923088 3.494203 2.187293 1.089762 2.131349 9 H 3.394113 3.958943 3.469505 2.134884 1.088885 10 H 2.133423 3.468784 3.955860 3.391622 2.182130 11 C 2.443775 1.342950 2.485811 3.771935 4.210526 12 H 3.452706 2.138996 2.768645 4.203596 4.904264 13 H 2.704986 2.136093 3.485664 4.654062 4.868626 14 C 3.768936 2.484316 1.342707 2.442751 3.670210 15 H 4.652809 3.485199 2.136178 2.703938 4.039755 16 H 4.206018 2.772924 2.143396 3.454487 4.595294 17 O 4.543347 3.551688 3.554455 4.687848 5.432050 18 S 3.895397 3.230274 3.773718 4.870432 5.301507 19 O 3.694945 3.581609 4.291590 5.085284 5.170261 6 7 8 9 10 6 C 0.000000 7 H 2.132644 0.000000 8 H 3.441328 5.015605 0.000000 9 H 2.184057 4.308328 2.495892 0.000000 10 H 1.088422 2.494517 4.304476 2.457325 0.000000 11 C 3.671940 2.649432 4.645396 5.294388 4.571874 12 H 4.593244 3.729758 4.900997 5.983588 5.555376 13 H 4.041486 2.454486 5.598944 5.923571 4.765239 14 C 4.204684 4.645313 2.645446 4.570712 5.287361 15 H 4.864119 5.600648 2.449760 4.763584 5.917901 16 H 4.903153 4.906266 3.726632 5.557327 5.981179 17 O 5.352113 4.912233 5.172754 6.380029 6.241785 18 S 4.851787 3.987983 5.594165 6.277452 5.605920 19 O 4.500688 3.601625 5.907926 6.042639 5.025876 11 12 13 14 15 11 C 0.000000 12 H 1.080416 0.000000 13 H 1.079733 1.801245 0.000000 14 C 2.948749 2.717751 4.026989 0.000000 15 H 4.027346 3.735973 5.106293 1.080683 0.000000 16 H 2.721182 2.138365 3.740270 1.081241 1.800013 17 O 3.358099 3.160687 3.961272 3.170886 3.788867 18 S 2.934206 3.101296 3.207504 3.853264 4.681018 19 O 3.577854 4.087914 3.636700 4.721930 5.538341 16 17 18 19 16 H 0.000000 17 O 2.699547 0.000000 18 S 3.487435 1.409154 0.000000 19 O 4.601812 2.629960 1.407226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5186110 0.6716709 0.5773652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1775720001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000358 0.000087 -0.000293 Rot= 1.000000 -0.000021 -0.000074 -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) = -0.129927050984E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521804 -0.000622471 -0.000093167 2 6 -0.001880695 -0.000523754 -0.002322209 3 6 -0.000527037 -0.000774638 -0.000244276 4 6 -0.000675634 -0.000836582 -0.000044852 5 6 -0.000341265 0.001497909 0.000821255 6 6 0.000642835 -0.000320483 0.000294446 7 1 -0.000627574 0.001434355 -0.000004327 8 1 -0.000027947 0.000138469 -0.000093475 9 1 0.000255505 -0.000006052 -0.000137404 10 1 -0.000141717 -0.000491979 -0.000180264 11 6 0.001511926 -0.000173029 0.002022901 12 1 0.000249237 0.000073587 0.000006222 13 1 0.000090112 -0.000074777 -0.000120248 14 6 -0.000197689 0.000759863 -0.000156123 15 1 0.000069045 0.000109381 -0.000039271 16 1 0.000430352 -0.000078312 0.000166596 17 8 0.000207978 -0.000468117 0.000154018 18 16 0.000415798 0.000404420 0.000109055 19 8 0.000024966 -0.000047790 -0.000138880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322209 RMS 0.000681882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt142 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25029 NET REACTION COORDINATE UP TO THIS POINT = 9.86542 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407755 -1.364872 0.425184 2 6 0 -0.649060 -0.215773 0.945301 3 6 0 -1.062576 1.133088 0.474931 4 6 0 -2.334817 1.223464 -0.262578 5 6 0 -3.015492 0.126391 -0.645263 6 6 0 -2.518181 -1.207227 -0.320618 7 1 0 -1.028604 -2.350945 0.679522 8 1 0 -2.693892 2.229147 -0.492478 9 1 0 -3.948234 0.190133 -1.202910 10 1 0 -3.079944 -2.059283 -0.705105 11 6 0 0.363844 -0.404396 1.813311 12 1 0 0.926463 0.402859 2.259661 13 1 0 0.660496 -1.378309 2.171823 14 6 0 -0.315996 2.232696 0.673758 15 1 0 -0.602606 3.215416 0.329017 16 1 0 0.650395 2.225696 1.163842 17 8 0 2.363454 0.994579 -0.496496 18 16 0 2.271462 -0.408515 -0.423182 19 8 0 1.878164 -1.476823 -1.251222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471926 0.000000 3 C 2.522186 1.487168 0.000000 4 C 2.834069 2.524311 1.473324 0.000000 5 C 2.440193 2.871753 2.466202 1.346602 0.000000 6 C 1.346893 2.465592 2.868581 2.438288 1.459879 7 H 1.086639 2.184869 3.490200 3.920478 3.440926 8 H 3.925969 3.496596 2.190529 1.092332 2.132687 9 H 3.394520 3.957792 3.468621 2.134271 1.088596 10 H 2.134474 3.468655 3.956449 3.395214 2.187443 11 C 2.447033 1.347218 2.487929 3.773859 4.212628 12 H 3.455250 2.143018 2.770338 4.203692 4.904491 13 H 2.707136 2.137939 3.486478 4.654828 4.869597 14 C 3.767788 2.485894 1.343895 2.443545 3.669280 15 H 4.651511 3.486406 2.137512 2.705256 4.038975 16 H 4.204019 2.774368 2.145382 3.456968 4.595505 17 O 4.542963 3.552319 3.563782 4.709655 5.450590 18 S 3.894994 3.230998 3.781396 4.889474 5.318583 19 O 3.690546 3.577963 4.294088 5.100801 5.185108 6 7 8 9 10 6 C 0.000000 7 H 2.127725 0.000000 8 H 3.445153 5.012387 0.000000 9 H 2.185430 4.304053 2.497132 0.000000 10 H 1.090600 2.492039 4.311019 2.462034 0.000000 11 C 3.674814 2.648291 4.647791 5.295760 4.576107 12 H 4.595192 3.728614 4.900671 5.983087 5.559072 13 H 4.042959 2.454800 5.600371 5.923615 4.767739 14 C 4.203745 4.638708 2.648492 4.570241 5.287888 15 H 4.863253 5.593631 2.453785 4.763651 5.918536 16 H 4.901883 4.898903 3.731979 5.558095 5.980756 17 O 5.358101 4.907301 5.205854 6.401840 6.245012 18 S 4.856866 3.984900 5.622882 6.296902 5.607322 19 O 4.501839 3.597382 5.934105 6.060362 5.021985 11 12 13 14 15 11 C 0.000000 12 H 1.080476 0.000000 13 H 1.079370 1.803056 0.000000 14 C 2.952121 2.721599 4.029527 0.000000 15 H 4.029912 3.738438 5.108196 1.080153 0.000000 16 H 2.724207 2.144707 3.742323 1.083578 1.801801 17 O 3.360175 3.164092 3.956082 3.175197 3.796195 18 S 2.939544 3.108858 3.204647 3.856710 4.686037 19 O 3.582544 4.094537 3.634509 4.720213 5.537913 16 17 18 19 16 H 0.000000 17 O 2.684575 0.000000 18 S 3.476431 1.408016 0.000000 19 O 4.587875 2.629248 1.407699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5230266 0.6694017 0.5751304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0618212395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000349 0.000177 -0.000066 Rot= 1.000000 0.000004 -0.000088 -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) = -0.130191090852E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648652 0.000876709 -0.000544951 2 6 0.001881694 0.000739697 0.002181675 3 6 0.000088224 0.000865548 0.000018956 4 6 -0.000394543 0.000741553 0.000549251 5 6 -0.000018339 -0.000968320 0.000095091 6 6 -0.000696179 0.000521284 -0.000533885 7 1 0.000677695 -0.001689333 0.000253156 8 1 0.000613206 -0.001040423 0.000054330 9 1 0.000062375 -0.000055967 0.000000971 10 1 0.000202623 0.000650813 0.000303106 11 6 -0.001798687 0.000381972 -0.002211001 12 1 -0.000148175 -0.000121605 -0.000025045 13 1 -0.000033074 0.000011746 0.000167720 14 6 0.000340379 -0.000971478 -0.000314327 15 1 -0.000108336 0.000192129 0.000121859 16 1 -0.000643943 -0.000035738 -0.000252453 17 8 0.000273436 0.000681394 0.000149111 18 16 0.000163616 -0.001073688 -0.000183858 19 8 0.000186682 0.000293707 0.000170294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211001 RMS 0.000742825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt143 Step number 1 out of a maximum of 20 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24460 NET REACTION COORDINATE UP TO THIS POINT = 10.11002 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404774 -1.364020 0.415914 2 6 0 -0.651600 -0.212549 0.945047 3 6 0 -1.067491 1.135387 0.474809 4 6 0 -2.345654 1.223493 -0.252080 5 6 0 -3.025789 0.126147 -0.634786 6 6 0 -2.520510 -1.206122 -0.322031 7 1 0 -1.009451 -2.356053 0.651232 8 1 0 -2.704867 2.225012 -0.478541 9 1 0 -3.965546 0.189809 -1.181242 10 1 0 -3.079446 -2.056638 -0.710330 11 6 0 0.360263 -0.401914 1.807855 12 1 0 0.918470 0.405403 2.259901 13 1 0 0.659166 -1.374999 2.167923 14 6 0 -0.315657 2.232252 0.660987 15 1 0 -0.608193 3.216761 0.320317 16 1 0 0.654665 2.225673 1.139575 17 8 0 2.373515 0.992989 -0.490612 18 16 0 2.276253 -0.411447 -0.421426 19 8 0 1.883131 -1.476368 -1.252203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474157 0.000000 3 C 2.522749 1.486950 0.000000 4 C 2.833142 2.522925 1.473034 0.000000 5 C 2.439725 2.871822 2.466718 1.346558 0.000000 6 C 1.346982 2.466881 2.868603 2.436903 1.458788 7 H 1.093519 2.192942 3.496376 3.926138 3.446850 8 H 3.920643 3.490589 2.185672 1.087823 2.128999 9 H 3.394531 3.957934 3.469200 2.134455 1.088949 10 H 2.133699 3.469204 3.954939 3.392301 2.184751 11 C 2.445098 1.343192 2.485717 3.769253 4.208408 12 H 3.453782 2.139118 2.768297 4.199264 4.900447 13 H 2.707306 2.136544 3.485687 4.651614 4.866982 14 C 3.765556 2.484069 1.342770 2.443803 3.668722 15 H 4.650509 3.486020 2.137040 2.705462 4.038426 16 H 4.201294 2.772922 2.143935 3.455861 4.593703 17 O 4.544530 3.558899 3.576708 4.730813 5.470346 18 S 3.893391 3.237149 3.791643 4.905480 5.333496 19 O 3.688571 3.584690 4.302325 5.115869 5.200649 6 7 8 9 10 6 C 0.000000 7 H 2.133748 0.000000 8 H 3.439646 5.013679 0.000000 9 H 2.185176 4.310205 2.495026 0.000000 10 H 1.089295 2.495672 4.304249 2.460377 0.000000 11 C 3.671787 2.651896 4.639329 5.291263 4.572851 12 H 4.592381 3.732336 4.892710 5.978424 5.555830 13 H 4.042119 2.459086 5.592903 5.920599 4.767200 14 C 4.201204 4.640472 2.647055 4.570238 5.283334 15 H 4.861220 5.597032 2.453117 4.763291 5.914225 16 H 4.898494 4.898977 3.728907 5.556733 5.975276 17 O 5.368053 4.895340 5.225705 6.426957 6.251663 18 S 4.863160 3.965846 5.636110 6.316556 5.610137 19 O 4.508914 3.572666 5.945460 6.081793 5.025685 11 12 13 14 15 11 C 0.000000 12 H 1.080602 0.000000 13 H 1.079762 1.801535 0.000000 14 C 2.951441 2.723412 4.029068 0.000000 15 H 4.030569 3.741179 5.109217 1.082077 0.000000 16 H 2.727176 2.153627 3.744644 1.081949 1.802289 17 O 3.358853 3.166661 3.951477 3.177043 3.807014 18 S 2.939524 3.114537 3.201271 3.857300 4.694050 19 O 3.582950 4.099574 3.633955 4.716866 5.541207 16 17 18 19 16 H 0.000000 17 O 2.670481 0.000000 18 S 3.467085 1.409499 0.000000 19 O 4.575461 2.630251 1.406695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5287082 0.6672448 0.5728627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9987829121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000207 0.000014 -0.000382 Rot= 1.000000 -0.000021 -0.000071 -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) = -0.130554105824E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000788488 -0.000826158 -0.000097874 2 6 -0.001528424 -0.000776595 -0.001933682 3 6 -0.000311504 -0.000391168 -0.000159850 4 6 0.000164690 -0.000463518 0.000517612 5 6 -0.000590602 -0.000414430 0.000451446 6 6 0.000245069 -0.000150987 0.000132724 7 1 -0.000804423 0.001672805 -0.000120431 8 1 -0.000375339 0.001108177 -0.000264809 9 1 0.000298658 -0.000058384 -0.000114802 10 1 -0.000044387 0.000008242 0.000042930 11 6 0.001272718 -0.000104601 0.001637157 12 1 0.000169100 -0.000005760 -0.000033808 13 1 0.000000741 -0.000022722 -0.000095554 14 6 -0.000348919 0.001086784 -0.000307203 15 1 0.000338597 -0.000554438 0.000168599 16 1 0.000128919 -0.000028532 0.000015493 17 8 0.000127095 -0.000862208 0.000190845 18 16 0.000568598 0.001156027 0.000362670 19 8 -0.000099078 -0.000372531 -0.000391463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933682 RMS 0.000645034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt144 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24330 NET REACTION COORDINATE UP TO THIS POINT = 10.35332 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401110 -1.363543 0.405649 2 6 0 -0.650792 -0.213117 0.936097 3 6 0 -1.071240 1.136112 0.471380 4 6 0 -2.358044 1.225439 -0.240393 5 6 0 -3.035465 0.126038 -0.625128 6 6 0 -2.523195 -1.204967 -0.322691 7 1 0 -1.006507 -2.350439 0.637977 8 1 0 -2.730390 2.231080 -0.450868 9 1 0 -3.978823 0.188003 -1.164616 10 1 0 -3.085271 -2.052247 -0.706634 11 6 0 0.358138 -0.399532 1.807813 12 1 0 0.912063 0.409245 2.261865 13 1 0 0.658587 -1.372850 2.164848 14 6 0 -0.317466 2.233762 0.649845 15 1 0 -0.608690 3.216198 0.309709 16 1 0 0.660261 2.224697 1.115797 17 8 0 2.381469 0.989650 -0.485035 18 16 0 2.282939 -0.413309 -0.419126 19 8 0 1.885536 -1.476127 -1.252469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472356 0.000000 3 C 2.522183 1.487668 0.000000 4 C 2.834770 2.523545 1.473250 0.000000 5 C 2.439768 2.870386 2.465920 1.347443 0.000000 6 C 1.347108 2.464591 2.866946 2.437401 1.457897 7 H 1.087958 2.187134 3.491129 3.922383 3.441663 8 H 3.927075 3.496069 2.191410 1.092820 2.134160 9 H 3.393764 3.955968 3.468348 2.134804 1.088490 10 H 2.132577 3.465206 3.950908 3.389611 2.180378 11 C 2.447516 1.346320 2.487444 3.770056 4.208559 12 H 3.455297 2.141847 2.769054 4.197745 4.898766 13 H 2.708730 2.137588 3.486406 4.651489 4.865866 14 C 3.764906 2.486013 1.343451 2.444013 3.668185 15 H 4.648780 3.486307 2.137018 2.706653 4.038842 16 H 4.198693 2.773821 2.144384 3.456578 4.592775 17 O 4.542987 3.558211 3.585719 4.751677 5.487133 18 S 3.892995 3.237820 3.800555 4.925054 5.349650 19 O 3.682943 3.580220 4.305575 5.131348 5.213132 6 7 8 9 10 6 C 0.000000 7 H 2.129632 0.000000 8 H 3.444674 5.014745 0.000000 9 H 2.183588 4.304381 2.498436 0.000000 10 H 1.086841 2.493623 4.305606 2.454975 0.000000 11 C 3.672853 2.652698 4.643357 5.290535 4.572852 12 H 4.592016 3.732797 4.893410 5.975825 5.554242 13 H 4.042248 2.461616 5.596021 5.918375 4.766913 14 C 4.199515 4.635711 2.652128 4.569785 5.279266 15 H 4.859214 5.590480 2.459786 4.764598 5.909561 16 H 4.895532 4.892678 3.735103 5.556033 5.970135 17 O 5.375726 4.888326 5.260554 6.446533 6.259991 18 S 4.871852 3.961110 5.668092 6.334587 5.620183 19 O 4.513859 3.564004 5.974339 6.096537 5.033763 11 12 13 14 15 11 C 0.000000 12 H 1.080332 0.000000 13 H 1.079395 1.802644 0.000000 14 C 2.954923 2.727492 4.031820 0.000000 15 H 4.031448 3.742003 5.109491 1.079668 0.000000 16 H 2.730703 2.161652 3.747380 1.083117 1.800858 17 O 3.358697 3.168830 3.946088 3.181198 3.811848 18 S 2.943519 3.121475 3.199400 3.861578 4.697450 19 O 3.585711 4.105218 3.632371 4.715432 5.538906 16 17 18 19 16 H 0.000000 17 O 2.655290 0.000000 18 S 3.456609 1.407958 0.000000 19 O 4.561369 2.629631 1.407825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5340095 0.6649760 0.5705763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9093490764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000470 0.000200 -0.000027 Rot= 1.000000 0.000019 -0.000108 -0.000016 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) = -0.130856522225E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452700 0.000719414 -0.000353687 2 6 0.001322122 0.000730786 0.001295013 3 6 -0.000116693 0.000333512 -0.000058689 4 6 -0.000938991 0.000341007 0.000184786 5 6 -0.000147452 0.001435020 0.000618754 6 6 0.000560710 0.000328633 0.000315198 7 1 0.000340620 -0.000968619 0.000219104 8 1 0.000783187 -0.001347343 0.000024830 9 1 0.000031270 0.000053685 -0.000141427 10 1 -0.000470153 -0.001188736 -0.000484499 11 6 -0.001321395 0.000220136 -0.001524709 12 1 -0.000035352 -0.000036521 0.000002938 13 1 0.000012445 -0.000023917 0.000076115 14 6 0.000399474 -0.000927158 -0.000342894 15 1 -0.000209183 0.000411440 0.000047429 16 1 -0.000330029 -0.000016412 -0.000051576 17 8 0.000229003 0.000705961 0.000161021 18 16 0.000099392 -0.001220584 -0.000282433 19 8 0.000243726 0.000449698 0.000294724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524709 RMS 0.000627919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt145 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24469 NET REACTION COORDINATE UP TO THIS POINT = 10.59801 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399594 -1.361605 0.398523 2 6 0 -0.652981 -0.210046 0.935400 3 6 0 -1.074999 1.137536 0.470146 4 6 0 -2.368565 1.225669 -0.229733 5 6 0 -3.047484 0.128158 -0.612064 6 6 0 -2.523377 -1.205755 -0.327127 7 1 0 -0.995574 -2.350658 0.619292 8 1 0 -2.738163 2.226694 -0.437973 9 1 0 -3.996578 0.190141 -1.142013 10 1 0 -3.074142 -2.061869 -0.728192 11 6 0 0.355404 -0.398340 1.802584 12 1 0 0.907359 0.409556 2.260985 13 1 0 0.657329 -1.371973 2.158193 14 6 0 -0.314922 2.232163 0.635636 15 1 0 -0.609758 3.216016 0.298015 16 1 0 0.667495 2.222716 1.090319 17 8 0 2.388762 0.988568 -0.479252 18 16 0 2.287211 -0.415465 -0.417025 19 8 0 1.890425 -1.475605 -1.252427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473688 0.000000 3 C 2.521151 1.486788 0.000000 4 C 2.833302 2.522309 1.473402 0.000000 5 C 2.440537 2.871005 2.465912 1.345971 0.000000 6 C 1.346754 2.466534 2.867831 2.438293 1.461232 7 H 1.090961 2.190779 3.492285 3.923782 3.445446 8 H 3.920126 3.488816 2.185649 1.087207 2.128343 9 H 3.394921 3.956694 3.468752 2.134244 1.088791 10 H 2.136345 3.472579 3.958381 3.399148 2.193266 11 C 2.445258 1.343244 2.486032 3.766660 4.205635 12 H 3.453667 2.139100 2.768899 4.195402 4.896364 13 H 2.706932 2.135933 3.485412 4.648223 4.863163 14 C 3.761370 2.483652 1.342874 2.445270 3.667490 15 H 4.646350 3.485116 2.136857 2.708026 4.038022 16 H 4.195093 2.772362 2.144415 3.457500 4.591988 17 O 4.543726 3.562319 3.594605 4.769762 5.505516 18 S 3.892664 3.242835 3.808325 4.940106 5.365867 19 O 3.682778 3.585685 4.311554 5.146045 5.231162 6 7 8 9 10 6 C 0.000000 7 H 2.130890 0.000000 8 H 3.440949 5.010647 0.000000 9 H 2.186981 4.308582 2.495361 0.000000 10 H 1.094133 2.493905 4.311483 2.468539 0.000000 11 C 3.670827 2.652709 4.634766 5.287410 4.575363 12 H 4.591025 3.732974 4.886328 5.973034 5.558370 13 H 4.039968 2.461327 5.587473 5.915269 4.767710 14 C 4.198031 4.633120 2.650427 4.569954 5.283184 15 H 4.858477 5.589270 2.459786 4.764467 5.914589 16 H 4.893387 4.889112 3.732855 5.555920 5.971977 17 O 5.382128 4.879647 5.274468 6.469103 6.261825 18 S 4.875900 3.949127 5.677661 6.354397 5.617079 19 O 4.517814 3.549372 5.982824 6.119125 5.026475 11 12 13 14 15 11 C 0.000000 12 H 1.080501 0.000000 13 H 1.079619 1.801923 0.000000 14 C 2.954767 2.730865 4.031531 0.000000 15 H 4.032225 3.745813 5.110324 1.081149 0.000000 16 H 2.733982 2.171530 3.749966 1.082575 1.801601 17 O 3.356312 3.168392 3.940321 3.177956 3.815336 18 S 2.942590 3.123523 3.194241 3.858642 4.700146 19 O 3.584673 4.106619 3.628167 4.709126 5.537697 16 17 18 19 16 H 0.000000 17 O 2.636178 0.000000 18 S 3.443192 1.409075 0.000000 19 O 4.545503 2.630264 1.406852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5398751 0.6631411 0.5686346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8578573191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000034 -0.000128 -0.000536 Rot= 1.000000 -0.000029 -0.000046 -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) = -0.131037738861E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090214 -0.000352214 -0.000404324 2 6 -0.001427605 -0.000492999 -0.001466215 3 6 -0.000158110 0.000025072 -0.000075794 4 6 0.000723807 -0.000345406 0.000800246 5 6 -0.000172260 -0.002720115 -0.000019711 6 6 -0.001310406 -0.000213240 -0.000951740 7 1 -0.000135817 0.000471977 0.000027637 8 1 -0.000499589 0.001389663 -0.000219241 9 1 0.000220394 -0.000125012 0.000029120 10 1 0.000846133 0.002305632 0.001049117 11 6 0.001167054 -0.000039384 0.001309019 12 1 0.000161764 0.000006809 -0.000018026 13 1 0.000041703 -0.000056111 0.000024012 14 6 -0.000160338 0.000456692 -0.000355211 15 1 0.000131116 -0.000183671 0.000094292 16 1 -0.000074056 -0.000073417 -0.000010255 17 8 0.000118437 -0.000446777 0.000190390 18 16 0.000469469 0.000602830 0.000255011 19 8 -0.000031910 -0.000210328 -0.000258328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720115 RMS 0.000729798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt146 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24374 NET REACTION COORDINATE UP TO THIS POINT = 10.84175 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395555 -1.361984 0.386554 2 6 0 -0.652460 -0.210890 0.927545 3 6 0 -1.077495 1.138013 0.467300 4 6 0 -2.378074 1.226686 -0.218297 5 6 0 -3.054667 0.126663 -0.603198 6 6 0 -2.527208 -1.203361 -0.326967 7 1 0 -0.982815 -2.350578 0.594597 8 1 0 -2.760304 2.232095 -0.410453 9 1 0 -4.011256 0.189201 -1.120180 10 1 0 -3.085409 -2.047860 -0.717541 11 6 0 0.353240 -0.396234 1.802864 12 1 0 0.900809 0.413425 2.263325 13 1 0 0.657546 -1.369699 2.156657 14 6 0 -0.314364 2.232444 0.622289 15 1 0 -0.612726 3.216225 0.287169 16 1 0 0.676154 2.220770 1.061365 17 8 0 2.394766 0.986674 -0.473150 18 16 0 2.291771 -0.416976 -0.414384 19 8 0 1.892625 -1.474805 -1.252118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473050 0.000000 3 C 2.521441 1.487286 0.000000 4 C 2.834149 2.521373 1.472892 0.000000 5 C 2.438921 2.868399 2.465360 1.347582 0.000000 6 C 1.347187 2.464442 2.866105 2.437043 1.457217 7 H 1.091309 2.190491 3.492196 3.924839 3.444417 8 H 3.926215 3.493054 2.190734 1.092644 2.134630 9 H 3.393864 3.954081 3.468038 2.134725 1.089148 10 H 2.131914 3.464102 3.947829 3.387067 2.177745 11 C 2.448855 1.346094 2.486895 3.765506 4.204329 12 H 3.456535 2.141664 2.768469 4.191767 4.893360 13 H 2.710820 2.137678 3.486102 4.647215 4.861730 14 C 3.760912 2.485432 1.343194 2.444797 3.666795 15 H 4.645718 3.486658 2.137154 2.707437 4.037477 16 H 4.193265 2.774184 2.144892 3.457462 4.590760 17 O 4.541125 3.561136 3.600548 4.785662 5.518410 18 S 3.889848 3.242182 3.814094 4.954546 5.377322 19 O 3.675609 3.581322 4.313331 5.158072 5.240371 6 7 8 9 10 6 C 0.000000 7 H 2.133199 0.000000 8 H 3.444367 5.017020 0.000000 9 H 2.184219 4.308409 2.498402 0.000000 10 H 1.085042 2.496847 4.303256 2.454333 0.000000 11 C 3.672140 2.657896 4.636922 5.285428 4.572157 12 H 4.590741 3.737968 4.884710 5.968816 5.552785 13 H 4.042117 2.468388 5.589693 5.913166 4.767665 14 C 4.195536 4.631596 2.655029 4.569250 5.272081 15 H 4.855424 5.587556 2.463185 4.763771 5.902050 16 H 4.890160 4.885414 3.738398 5.555018 5.961129 17 O 5.389197 4.866764 5.303749 6.487814 6.269006 18 S 4.883503 3.934434 5.704477 6.371322 5.627233 19 O 4.523771 3.527816 6.008265 6.135318 5.039343 11 12 13 14 15 11 C 0.000000 12 H 1.080465 0.000000 13 H 1.079539 1.802799 0.000000 14 C 2.957938 2.734680 4.034145 0.000000 15 H 4.034883 3.748556 5.112658 1.081273 0.000000 16 H 2.739124 2.182126 3.753861 1.083536 1.803198 17 O 3.355667 3.169987 3.935265 3.176684 3.820209 18 S 2.945254 3.129611 3.191962 3.858246 4.704087 19 O 3.586911 4.111867 3.627149 4.704030 5.536420 16 17 18 19 16 H 0.000000 17 O 2.613686 0.000000 18 S 3.427208 1.408650 0.000000 19 O 4.526508 2.630174 1.407167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5456936 0.6616108 0.5669748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8259393658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000393 0.000245 -0.000064 Rot= 1.000000 0.000007 -0.000134 -0.000006 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) = -0.131312819845E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513095 -0.000293731 -0.000265118 2 6 0.001328346 0.000005862 0.001096917 3 6 0.000141141 0.000231317 -0.000207780 4 6 -0.001227405 0.000445557 0.000132442 5 6 -0.000795192 0.002311982 0.000845827 6 6 0.001278759 0.000337072 0.000818190 7 1 -0.000502562 0.000625376 0.000103977 8 1 0.000693871 -0.001303959 -0.000024422 9 1 0.000404204 -0.000051759 -0.000206798 10 1 -0.000824743 -0.002000475 -0.000805274 11 6 -0.001199524 0.000129676 -0.001476253 12 1 -0.000105336 -0.000073034 -0.000009502 13 1 -0.000051936 0.000043614 0.000065662 14 6 0.000152354 -0.000106318 -0.000438503 15 1 0.000170878 -0.000278501 0.000228312 16 1 -0.000518296 0.000021792 -0.000063216 17 8 0.000135079 -0.000001351 0.000193560 18 16 0.000334170 -0.000076727 0.000056289 19 8 0.000073098 0.000033606 -0.000044311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002311982 RMS 0.000691025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt147 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24055 NET REACTION COORDINATE UP TO THIS POINT = 11.08231 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395303 -1.360485 0.380232 2 6 0 -0.653287 -0.209828 0.923376 3 6 0 -1.081031 1.138582 0.463663 4 6 0 -2.389573 1.227684 -0.208875 5 6 0 -3.067864 0.129249 -0.590653 6 6 0 -2.530790 -1.202821 -0.327063 7 1 0 -0.983802 -2.345942 0.587092 8 1 0 -2.770208 2.229460 -0.398560 9 1 0 -4.025394 0.189056 -1.104079 10 1 0 -3.085066 -2.053404 -0.724387 11 6 0 0.351498 -0.396229 1.795404 12 1 0 0.895700 0.413256 2.260208 13 1 0 0.656044 -1.369410 2.150063 14 6 0 -0.314420 2.231217 0.609749 15 1 0 -0.611007 3.214652 0.275948 16 1 0 0.676849 2.218150 1.041872 17 8 0 2.402348 0.984970 -0.466314 18 16 0 2.298667 -0.418681 -0.411911 19 8 0 1.898727 -1.473731 -1.253012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472958 0.000000 3 C 2.520132 1.487451 0.000000 4 C 2.834473 2.522523 1.473950 0.000000 5 C 2.441186 2.870094 2.465328 1.346251 0.000000 6 C 1.347017 2.464680 2.865173 2.437470 1.460253 7 H 1.087772 2.187535 3.488065 3.921805 3.443395 8 H 3.922319 3.489842 2.187867 1.088310 2.129879 9 H 3.394353 3.954844 3.468240 2.134490 1.088139 10 H 2.134390 3.468061 3.951759 3.393376 2.186814 11 C 2.446184 1.343418 2.486226 3.764000 4.202551 12 H 3.453862 2.138858 2.767876 4.189592 4.890594 13 H 2.709318 2.136291 3.485886 4.645995 4.860555 14 C 3.757833 2.484329 1.342715 2.446116 3.666154 15 H 4.643045 3.485400 2.136872 2.710423 4.038174 16 H 4.187865 2.770989 2.142413 3.456636 4.588194 17 O 4.543121 3.563100 3.608654 4.804965 5.538135 18 S 3.893571 3.246636 3.822834 4.973061 5.397391 19 O 3.678443 3.584256 4.318578 5.174686 5.260731 6 7 8 9 10 6 C 0.000000 7 H 2.129689 0.000000 8 H 3.441364 5.009696 0.000000 9 H 2.185158 4.305526 2.497298 0.000000 10 H 1.090220 2.494166 4.306764 2.461099 0.000000 11 C 3.669202 2.654134 4.631714 5.282683 4.572259 12 H 4.587647 3.734303 4.879194 5.965388 5.553262 13 H 4.039779 2.466898 5.584492 5.910509 4.767202 14 C 4.193152 4.625901 2.654729 4.569349 5.273933 15 H 4.854199 5.581755 2.467330 4.766208 5.905425 16 H 4.885281 4.878065 3.735930 5.552784 5.959685 17 O 5.398302 4.865249 5.320590 6.508155 6.277741 18 S 4.893437 3.935346 5.718944 6.390789 5.635117 19 O 4.533364 3.529265 6.020188 6.154855 5.045162 11 12 13 14 15 11 C 0.000000 12 H 1.080492 0.000000 13 H 1.079636 1.802073 0.000000 14 C 2.958495 2.737405 4.034710 0.000000 15 H 4.034057 3.749036 5.111883 1.080061 0.000000 16 H 2.740190 2.188580 3.754878 1.081441 1.799507 17 O 3.350979 3.167138 3.929136 3.176770 3.821353 18 S 2.943503 3.130600 3.188386 3.859271 4.705365 19 O 3.584379 4.112116 3.624371 4.700483 5.533300 16 17 18 19 16 H 0.000000 17 O 2.602442 0.000000 18 S 3.420038 1.408526 0.000000 19 O 4.515470 2.630160 1.407314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5527002 0.6590163 0.5645522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7653703153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000309 -0.000081 -0.000294 Rot= 1.000000 0.000028 -0.000057 -0.000022 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) = -0.131848939706E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000885032 0.000733854 -0.000420882 2 6 -0.000995107 0.000450295 -0.001188308 3 6 -0.000585406 -0.000041920 -0.000085606 4 6 0.000760655 -0.000180700 0.000630282 5 6 0.000150025 -0.001458136 0.000149430 6 6 -0.000505052 0.000229254 -0.000173693 7 1 0.000443071 -0.001026593 0.000111600 8 1 -0.000177368 0.000801909 -0.000107217 9 1 -0.000118552 0.000023960 -0.000064551 10 1 0.000178263 0.000460370 0.000202313 11 6 0.000844117 -0.000004541 0.001087136 12 1 0.000204365 0.000004873 -0.000049592 13 1 0.000060693 -0.000038349 -0.000058877 14 6 -0.000389317 -0.000144298 -0.000489300 15 1 -0.000158707 0.000245744 -0.000035722 16 1 0.000647847 -0.000020169 0.000285276 17 8 0.000137553 0.000142811 0.000182237 18 16 0.000269465 -0.000326786 -0.000016277 19 8 0.000118486 0.000148420 0.000041753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458136 RMS 0.000485991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt148 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24025 NET REACTION COORDINATE UP TO THIS POINT = 11.32255 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394356 -1.359841 0.370405 2 6 0 -0.654643 -0.209137 0.917359 3 6 0 -1.084061 1.139518 0.461862 4 6 0 -2.398364 1.228642 -0.196155 5 6 0 -3.075625 0.128382 -0.579594 6 6 0 -2.534361 -1.202173 -0.329080 7 1 0 -0.969463 -2.349747 0.559241 8 1 0 -2.787984 2.233704 -0.371583 9 1 0 -4.040717 0.189802 -1.080444 10 1 0 -3.086165 -2.051956 -0.731932 11 6 0 0.349392 -0.394957 1.794160 12 1 0 0.894057 0.414243 2.258475 13 1 0 0.655788 -1.369284 2.143355 14 6 0 -0.311052 2.229977 0.593128 15 1 0 -0.612348 3.213934 0.261278 16 1 0 0.695082 2.214120 1.004888 17 8 0 2.407249 0.984090 -0.459382 18 16 0 2.303095 -0.419954 -0.409140 19 8 0 1.902014 -1.472524 -1.252342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473246 0.000000 3 C 2.520207 1.486859 0.000000 4 C 2.833596 2.519462 1.472522 0.000000 5 C 2.438026 2.866346 2.464417 1.347694 0.000000 6 C 1.346756 2.464361 2.865742 2.438242 1.458115 7 H 1.093667 2.193074 3.492505 3.926481 3.445865 8 H 3.925088 3.489984 2.189800 1.092121 2.135039 9 H 3.392578 3.951692 3.467345 2.135059 1.089049 10 H 2.134570 3.468205 3.952097 3.394473 2.185678 11 C 2.449231 1.345880 2.486850 3.761328 4.199920 12 H 3.456735 2.141417 2.768898 4.186704 4.888223 13 H 2.710448 2.136875 3.485482 4.642238 4.856016 14 C 3.756321 2.484443 1.343084 2.445918 3.665358 15 H 4.641429 3.485634 2.136808 2.709333 4.036760 16 H 4.188259 2.775174 2.148254 3.461658 4.591199 17 O 4.542549 3.562918 3.614152 4.819026 5.550548 18 S 3.893869 3.248424 3.829285 4.986677 5.409284 19 O 3.675875 3.583328 4.321794 5.187010 5.271847 6 7 8 9 10 6 C 0.000000 7 H 2.134232 0.000000 8 H 3.445488 5.018115 0.000000 9 H 2.184319 4.309348 2.499872 0.000000 10 H 1.090371 2.497246 4.311108 2.461323 0.000000 11 C 3.670937 2.661880 4.630705 5.279995 4.574914 12 H 4.589367 3.741623 4.876994 5.962445 5.555794 13 H 4.039544 2.472279 5.582652 5.905996 4.768179 14 C 4.192044 4.626935 2.658171 4.568760 5.271811 15 H 4.852284 5.583087 2.468756 4.764379 5.902189 16 H 4.886699 4.878339 3.745237 5.556461 5.959344 17 O 5.405204 4.853271 5.344126 6.526322 6.282472 18 S 4.900944 3.920650 5.741289 6.408307 5.640190 19 O 4.539485 3.506669 6.042180 6.173243 5.048614 11 12 13 14 15 11 C 0.000000 12 H 1.080303 0.000000 13 H 1.079411 1.803051 0.000000 14 C 2.961240 2.742728 4.036417 0.000000 15 H 4.037173 3.754507 5.114320 1.081238 0.000000 16 H 2.747678 2.202414 3.760111 1.087245 1.806089 17 O 3.348880 3.162471 3.921762 3.170042 3.822240 18 S 2.944845 3.130087 3.182779 3.854924 4.706847 19 O 3.585102 4.111168 3.618632 4.691687 5.529552 16 17 18 19 16 H 0.000000 17 O 2.566822 0.000000 18 S 3.394632 1.408798 0.000000 19 O 4.488108 2.630399 1.407038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588498 0.6575719 0.5629063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7154459422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000059 -0.000006 -0.000501 Rot= 1.000000 -0.000030 -0.000115 -0.000014 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) = -0.131854516128E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001276780 -0.001472924 -0.000212018 2 6 0.001108803 -0.000486123 0.001303169 3 6 0.000709225 0.000404882 -0.000075403 4 6 -0.001432445 0.000181271 0.000072321 5 6 -0.000713908 0.001509533 0.000555053 6 6 0.000138692 -0.000852964 -0.000300372 7 1 -0.000898525 0.001734428 0.000055747 8 1 0.000501996 -0.001132464 -0.000064598 9 1 0.000322515 0.000002832 -0.000090655 10 1 0.000167290 0.000462339 0.000318702 11 6 -0.001021048 0.000103565 -0.001664208 12 1 -0.000130154 -0.000016152 0.000065195 13 1 -0.000032610 0.000002212 0.000202490 14 6 0.001460281 -0.000089361 -0.000153381 15 1 0.000243489 -0.000291378 0.000318016 16 1 -0.002205404 -0.000026651 -0.000557721 17 8 0.000092493 -0.000100695 0.000207801 18 16 0.000360231 0.000082123 0.000106279 19 8 0.000052297 -0.000014473 -0.000086417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205404 RMS 0.000739949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt149 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25263 NET REACTION COORDINATE UP TO THIS POINT = 11.57519 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391966 -1.360165 0.361292 2 6 0 -0.653820 -0.209633 0.911783 3 6 0 -1.085211 1.138857 0.456077 4 6 0 -2.407819 1.228971 -0.188167 5 6 0 -3.088437 0.131161 -0.566708 6 6 0 -2.538372 -1.200873 -0.328244 7 1 0 -0.970612 -2.344828 0.550127 8 1 0 -2.797128 2.231367 -0.359454 9 1 0 -4.059766 0.193029 -1.056156 10 1 0 -3.094906 -2.046237 -0.724819 11 6 0 0.348660 -0.394834 1.787467 12 1 0 0.888289 0.415327 2.256433 13 1 0 0.655949 -1.368052 2.139850 14 6 0 -0.309703 2.228007 0.579497 15 1 0 -0.608809 3.212168 0.249298 16 1 0 0.686255 2.211403 0.990659 17 8 0 2.412893 0.983338 -0.451144 18 16 0 2.308550 -0.421080 -0.406169 19 8 0 1.906255 -1.470921 -1.252367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473643 0.000000 3 C 2.519562 1.487344 0.000000 4 C 2.835047 2.521108 1.473927 0.000000 5 C 2.441978 2.868700 2.464641 1.346002 0.000000 6 C 1.347249 2.464094 2.863769 2.437377 1.460737 7 H 1.087547 2.188655 3.486838 3.922076 3.444275 8 H 3.923399 3.488309 2.188454 1.088898 2.130418 9 H 3.396870 3.954161 3.468344 2.134364 1.089434 10 H 2.133152 3.465614 3.946924 3.389258 2.183140 11 C 2.448595 1.343907 2.486120 3.760060 4.199101 12 H 3.455936 2.139336 2.767576 4.183588 4.885205 13 H 2.712432 2.136721 3.485875 4.642291 4.857317 14 C 3.754182 2.484133 1.342718 2.447339 3.664957 15 H 4.640271 3.485633 2.137367 2.713095 4.038196 16 H 4.179857 2.768292 2.138744 3.453708 4.582696 17 O 4.541916 3.561668 3.617177 4.834124 5.568141 18 S 3.894187 3.249207 3.833339 5.001433 5.427542 19 O 3.673475 3.581672 4.321873 5.199343 5.289966 6 7 8 9 10 6 C 0.000000 7 H 2.130268 0.000000 8 H 3.442122 5.010495 0.000000 9 H 2.188026 4.308565 2.496892 0.000000 10 H 1.087034 2.495450 4.303494 2.460701 0.000000 11 C 3.668908 2.659693 4.626250 5.278824 4.571308 12 H 4.586356 3.739712 4.870643 5.958683 5.550946 13 H 4.040189 2.475281 5.579075 5.906725 4.768142 14 C 4.189054 4.620441 2.658745 4.569405 5.265715 15 H 4.850949 5.576882 2.474124 4.767443 5.897492 16 H 4.876613 4.868113 3.735929 5.548693 5.947062 17 O 5.413031 4.850498 5.358200 6.548735 6.291985 18 S 4.909868 3.920231 5.753748 6.430790 5.651549 19 O 4.547706 3.505575 6.051945 6.196824 5.061710 11 12 13 14 15 11 C 0.000000 12 H 1.080505 0.000000 13 H 1.079700 1.802224 0.000000 14 C 2.961744 2.744650 4.037180 0.000000 15 H 4.036481 3.753959 5.113924 1.080310 0.000000 16 H 2.746151 2.206556 3.759528 1.077619 1.796758 17 O 3.342424 3.158801 3.915243 3.166063 3.819553 18 S 2.941751 3.131480 3.179632 3.852850 4.705435 19 O 3.581153 4.111673 3.616764 4.684897 5.523755 16 17 18 19 16 H 0.000000 17 O 2.562854 0.000000 18 S 3.393072 1.409007 0.000000 19 O 4.480968 2.630974 1.407145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5666275 0.6556519 0.5610483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7208088519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000528 0.000095 0.000013 Rot= 1.000000 0.000044 -0.000100 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) = -0.132214423774E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000992552 0.001279769 -0.000207059 2 6 -0.000416712 0.000016775 -0.000870007 3 6 -0.000621356 0.000048567 -0.000291569 4 6 0.000777657 0.000374092 0.000599749 5 6 -0.000355863 -0.001392048 0.000123002 6 6 -0.000109629 0.001432109 0.000557709 7 1 0.000500796 -0.001014605 0.000098413 8 1 -0.000042408 0.000521062 -0.000050952 9 1 0.000564047 -0.000254615 0.000069525 10 1 -0.000367248 -0.000916554 -0.000497393 11 6 0.000314131 -0.000099876 0.000409915 12 1 0.000100097 0.000011984 -0.000038952 13 1 -0.000001650 0.000007249 -0.000066190 14 6 -0.002344568 -0.000123867 -0.000778757 15 1 -0.000190151 0.000115597 -0.000145544 16 1 0.002659036 0.000025968 0.000880029 17 8 0.000087410 -0.000345399 0.000154815 18 16 0.000346415 0.000209675 0.000086638 19 8 0.000092548 0.000104116 -0.000033372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659036 RMS 0.000694273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt150 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23919 NET REACTION COORDINATE UP TO THIS POINT = 11.81438 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395158 -1.357970 0.355911 2 6 0 -0.654998 -0.210153 0.905179 3 6 0 -1.088397 1.139288 0.453760 4 6 0 -2.416065 1.230277 -0.177722 5 6 0 -3.096603 0.130698 -0.556847 6 6 0 -2.545408 -1.198721 -0.326486 7 1 0 -0.966752 -2.344957 0.534106 8 1 0 -2.811169 2.233946 -0.337921 9 1 0 -4.072038 0.191264 -1.035684 10 1 0 -3.100972 -2.047149 -0.728097 11 6 0 0.347991 -0.396519 1.779628 12 1 0 0.886198 0.414339 2.249423 13 1 0 0.655950 -1.370275 2.129322 14 6 0 -0.310236 2.227167 0.565800 15 1 0 -0.613786 3.210536 0.234950 16 1 0 0.709892 2.207885 0.952557 17 8 0 2.417996 0.981842 -0.444385 18 16 0 2.315037 -0.422010 -0.402807 19 8 0 1.913100 -1.468958 -1.252531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472078 0.000000 3 C 2.517930 1.487483 0.000000 4 C 2.833027 2.519697 1.473007 0.000000 5 C 2.438068 2.866205 2.464035 1.347568 0.000000 6 C 1.346886 2.463313 2.863205 2.436984 1.457476 7 H 1.090608 2.189125 3.487293 3.922946 3.443154 8 H 3.922799 3.488265 2.189287 1.090469 2.133788 9 H 3.391511 3.950220 3.466887 2.134922 1.088313 10 H 2.135379 3.467698 3.949762 3.393160 2.184574 11 C 2.447432 1.343645 2.485928 3.757352 4.195510 12 H 3.454135 2.138287 2.765680 4.178724 4.880401 13 H 2.711491 2.136117 3.485421 4.639246 4.852843 14 C 3.751575 2.484868 1.342225 2.445635 3.663244 15 H 4.636424 3.485975 2.136166 2.709231 4.034442 16 H 4.183605 2.777064 2.150476 3.464803 4.591559 17 O 4.544814 3.561667 3.623017 4.847781 5.581030 18 S 3.900925 3.252202 3.841188 5.016377 5.441972 19 O 3.680213 3.582657 4.327050 5.213708 5.304715 6 7 8 9 10 6 C 0.000000 7 H 2.132283 0.000000 8 H 3.442958 5.012849 0.000000 9 H 2.183029 4.305746 2.499843 0.000000 10 H 1.090768 2.497347 4.308596 2.459282 0.000000 11 C 3.667560 2.660128 4.624246 5.273341 4.572593 12 H 4.584014 3.740247 4.865783 5.951957 5.551763 13 H 4.038455 2.475456 5.576613 5.899961 4.768382 14 C 4.186749 4.619126 2.659215 4.567363 5.266133 15 H 4.846434 5.574727 2.471923 4.763404 5.895491 16 H 4.882407 4.869765 3.750185 5.557582 5.954209 17 O 5.422558 4.845777 5.378036 6.564692 6.301928 18 S 4.922705 3.917355 5.773760 6.447586 5.663925 19 O 4.561675 3.500428 6.071798 6.214920 5.074471 11 12 13 14 15 11 C 0.000000 12 H 1.080678 0.000000 13 H 1.079503 1.803409 0.000000 14 C 2.964855 2.748161 4.039766 0.000000 15 H 4.040036 3.758561 5.117100 1.081028 0.000000 16 H 2.756436 2.220305 3.767083 1.091153 1.808976 17 O 3.336321 3.150408 3.906563 3.164578 3.823647 18 S 2.938187 3.126562 3.172295 3.853361 4.709579 19 O 3.576825 4.106704 3.609307 4.680907 5.522266 16 17 18 19 16 H 0.000000 17 O 2.524331 0.000000 18 S 3.365984 1.408236 0.000000 19 O 4.453010 2.629533 1.407013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5745618 0.6534740 0.5589444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6805572664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000135 -0.000094 -0.000524 Rot= 1.000000 0.000030 -0.000117 -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) = -0.132261676482E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052153 -0.001170333 -0.000524893 2 6 -0.000550855 0.000820153 -0.000456014 3 6 0.000198210 -0.000075060 0.000064648 4 6 -0.000944786 -0.000281806 0.000235319 5 6 -0.000673008 0.001726315 0.000775981 6 6 0.000048170 -0.001543924 -0.000292839 7 1 -0.000257969 0.000234467 0.000068597 8 1 0.000241971 -0.000374008 -0.000146974 9 1 0.000046671 0.000111818 -0.000391768 10 1 0.000396614 0.000493149 0.000350922 11 6 0.000697879 0.000145922 0.000532637 12 1 0.000163681 -0.000125689 -0.000012146 13 1 0.000065496 -0.000010715 0.000050605 14 6 0.003736812 0.000230297 -0.000124615 15 1 0.000229158 -0.000193149 0.000512729 16 1 -0.003925239 0.000038429 -0.000884297 17 8 0.000132727 0.000629329 0.000226591 18 16 0.000285641 -0.000579086 0.000108857 19 8 0.000056674 -0.000076110 -0.000093337 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925239 RMS 0.000876424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt151 Step number 1 out of a maximum of 20 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24529 NET REACTION COORDINATE UP TO THIS POINT = 12.05967 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391439 -1.360159 0.344507 2 6 0 -0.655045 -0.209609 0.899895 3 6 0 -1.088666 1.139230 0.449250 4 6 0 -2.423726 1.231090 -0.168047 5 6 0 -3.106794 0.133229 -0.543546 6 6 0 -2.547053 -1.199523 -0.328561 7 1 0 -0.955382 -2.348022 0.508911 8 1 0 -2.821739 2.234843 -0.319501 9 1 0 -4.084892 0.192945 -1.015891 10 1 0 -3.101932 -2.046139 -0.732057 11 6 0 0.347042 -0.395270 1.779197 12 1 0 0.886066 0.413548 2.249608 13 1 0 0.656435 -1.370154 2.124145 14 6 0 -0.303403 2.224688 0.549293 15 1 0 -0.604503 3.207772 0.219333 16 1 0 0.701655 2.204845 0.936614 17 8 0 2.420591 0.982598 -0.436970 18 16 0 2.317515 -0.422439 -0.400018 19 8 0 1.913944 -1.468187 -1.250859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474618 0.000000 3 C 2.519839 1.486766 0.000000 4 C 2.836001 2.518799 1.473730 0.000000 5 C 2.441575 2.865682 2.463843 1.346433 0.000000 6 C 1.346948 2.463479 2.863852 2.439028 1.461423 7 H 1.092267 2.194511 3.490308 3.927385 3.448600 8 H 3.925647 3.486665 2.189723 1.090354 2.132659 9 H 3.393745 3.949194 3.466910 2.134492 1.087820 10 H 2.134325 3.467472 3.949088 3.393862 2.187511 11 C 2.451869 1.346038 2.486906 3.756855 4.195643 12 H 3.458681 2.141278 2.769019 4.179492 4.880903 13 H 2.713117 2.136734 3.485349 4.637673 4.851663 14 C 3.751919 2.484427 1.343454 2.448997 3.664356 15 H 4.636910 3.484855 2.136854 2.714205 4.036863 16 H 4.176229 2.769761 2.139698 3.454922 4.581130 17 O 4.542113 3.559228 3.622817 4.858135 5.593279 18 S 3.897432 3.251336 3.842153 5.026663 5.454585 19 O 3.671841 3.579031 4.324888 5.222448 5.317202 6 7 8 9 10 6 C 0.000000 7 H 2.133970 0.000000 8 H 3.445345 5.017191 0.000000 9 H 2.185483 4.309915 2.499973 0.000000 10 H 1.089705 2.497761 4.309932 2.461761 0.000000 11 C 3.669503 2.668927 4.622034 5.272622 4.574624 12 H 4.586421 3.747963 4.864694 5.951686 5.553783 13 H 4.038220 2.482572 5.573608 5.897736 4.768666 14 C 4.186863 4.619133 2.664005 4.569184 5.264370 15 H 4.847468 5.574389 2.480538 4.767397 5.894563 16 H 4.872833 4.863877 3.740726 5.547166 5.943282 17 O 5.426868 4.835795 5.391098 6.578754 6.305441 18 S 4.926763 3.904597 5.786153 6.461332 5.667191 19 O 4.563256 3.479070 6.083301 6.229013 5.075647 11 12 13 14 15 11 C 0.000000 12 H 1.079824 0.000000 13 H 1.079404 1.802794 0.000000 14 C 2.966466 2.754293 4.040339 0.000000 15 H 4.039866 3.761847 5.116217 1.079810 0.000000 16 H 2.756137 2.228610 3.767346 1.077289 1.796219 17 O 3.333095 3.145836 3.899615 3.152086 3.812260 18 S 2.938109 3.125450 3.166821 3.844175 4.701087 19 O 3.575971 4.104964 3.602998 4.668458 5.510774 16 17 18 19 16 H 0.000000 17 O 2.517014 0.000000 18 S 3.361579 1.409297 0.000000 19 O 4.443630 2.631625 1.407262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797308 0.6527446 0.5578896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6666397860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000128 -0.000056 -0.000308 Rot= 1.000000 -0.000048 -0.000071 -0.000015 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) = -0.132582433958E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650658 0.000048624 -0.000065894 2 6 0.001303720 -0.001126578 0.001206754 3 6 0.000057702 0.000783628 -0.000365642 4 6 0.000057839 0.000501441 0.000640272 5 6 0.000402589 -0.001574228 0.000329353 6 6 -0.000387374 0.000758009 0.000081614 7 1 -0.000539147 0.001301826 0.000128253 8 1 0.000289510 -0.000256986 -0.000130519 9 1 -0.000201356 0.000033384 -0.000153969 10 1 0.000115548 0.000353535 0.000050128 11 6 -0.001495757 -0.000141049 -0.002221894 12 1 -0.000064391 0.000197982 0.000155634 13 1 -0.000062475 -0.000023868 0.000242399 14 6 -0.003260817 -0.001118328 -0.000923546 15 1 -0.000265522 0.000377093 -0.000128202 16 1 0.002868476 -0.000075231 0.000952976 17 8 0.000062151 -0.000599654 0.000120658 18 16 0.000338808 0.000321842 0.000030639 19 8 0.000129836 0.000238556 0.000050985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260817 RMS 0.000860764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt152 Step number 1 out of a maximum of 20 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23685 NET REACTION COORDINATE UP TO THIS POINT = 12.29651 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391039 -1.357329 0.337295 2 6 0 -0.654686 -0.209737 0.895390 3 6 0 -1.091830 1.139893 0.446698 4 6 0 -2.432784 1.232138 -0.156650 5 6 0 -3.114718 0.132801 -0.533981 6 6 0 -2.550318 -1.197127 -0.329461 7 1 0 -0.956886 -2.340027 0.498759 8 1 0 -2.834494 2.235102 -0.297118 9 1 0 -4.104402 0.194946 -0.987995 10 1 0 -3.106113 -2.041003 -0.733565 11 6 0 0.347506 -0.396295 1.768180 12 1 0 0.882346 0.414266 2.243673 13 1 0 0.657386 -1.370024 2.117546 14 6 0 -0.305366 2.223138 0.535829 15 1 0 -0.609274 3.207693 0.208004 16 1 0 0.719599 2.199092 0.901222 17 8 0 2.424953 0.980563 -0.430676 18 16 0 2.322897 -0.423793 -0.396137 19 8 0 1.918678 -1.466958 -1.249590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473314 0.000000 3 C 2.517462 1.487925 0.000000 4 C 2.834529 2.519410 1.473328 0.000000 5 C 2.439401 2.865692 2.463340 1.347574 0.000000 6 C 1.346906 2.463457 2.862040 2.438239 1.459139 7 H 1.086396 2.187871 3.482925 3.920230 3.440592 8 H 3.923213 3.485811 2.188520 1.089512 2.134080 9 H 3.395333 3.951132 3.467976 2.135698 1.090626 10 H 2.134392 3.466486 3.945688 3.391114 2.182964 11 C 2.448174 1.341997 2.485534 3.753236 4.191287 12 H 3.455591 2.137689 2.766410 4.173794 4.875562 13 H 2.713946 2.135759 3.485854 4.635986 4.849521 14 C 3.746712 2.483986 1.341600 2.446940 3.661484 15 H 4.633282 3.486171 2.136734 2.713113 4.035190 16 H 4.173840 2.773292 2.147037 3.462890 4.585995 17 O 4.540630 3.558011 3.628077 4.871960 5.605117 18 S 3.899068 3.252669 3.849136 5.041425 5.467765 19 O 3.672118 3.578232 4.328537 5.235921 5.329766 6 7 8 9 10 6 C 0.000000 7 H 2.128660 0.000000 8 H 3.444125 5.009056 0.000000 9 H 2.187856 4.306203 2.500442 0.000000 10 H 1.088271 2.495439 4.306893 2.461866 0.000000 11 C 3.665899 2.662886 4.616799 5.269302 4.570697 12 H 4.582662 3.743478 4.856538 5.946380 5.549783 13 H 4.038205 2.483395 5.569629 5.896451 4.768959 14 C 4.181717 4.609591 2.662787 4.568181 5.257228 15 H 4.843446 5.566200 2.480462 4.766863 5.888087 16 H 4.872499 4.855531 3.750852 5.554883 5.940286 17 O 5.431934 4.829804 5.408650 6.600021 6.309857 18 S 4.934644 3.902534 5.803293 6.484081 5.674801 19 O 4.570708 3.476758 6.099598 6.253627 5.083732 11 12 13 14 15 11 C 0.000000 12 H 1.081275 0.000000 13 H 1.079922 1.802833 0.000000 14 C 2.967551 2.756703 4.042219 0.000000 15 H 4.042067 3.764587 5.119207 1.081285 0.000000 16 H 2.761540 2.239255 3.771194 1.088413 1.806579 17 O 3.323627 3.138865 3.891400 3.151630 3.817664 18 S 2.930392 3.121878 3.160361 3.844811 4.706411 19 O 3.566769 4.100716 3.596924 4.663787 5.510670 16 17 18 19 16 H 0.000000 17 O 2.483345 0.000000 18 S 3.336650 1.408483 0.000000 19 O 4.416301 2.630075 1.407113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5889983 0.6511725 0.5562535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7153318119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000304 0.000105 -0.000243 Rot= 1.000000 0.000040 -0.000138 0.000012 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) = -0.132732665663E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000831325 0.000937313 -0.000344719 2 6 -0.001831436 0.000705097 -0.002383624 3 6 -0.000217922 -0.000631015 -0.000001373 4 6 -0.000612862 -0.000869193 0.000280663 5 6 -0.001211201 0.001377440 0.000882204 6 6 -0.000237331 0.000493359 -0.000016945 7 1 0.000766418 -0.001569907 0.000346884 8 1 0.000017630 -0.000024430 -0.000226574 9 1 0.001276352 -0.000248424 -0.000112028 10 1 -0.000060614 -0.000494857 -0.000183055 11 6 0.001934130 -0.000069251 0.002172798 12 1 0.000056912 -0.000201083 -0.000192457 13 1 0.000039985 0.000055337 -0.000152157 14 6 0.002670415 0.000814634 -0.000323928 15 1 0.000155160 -0.000352123 0.000416522 16 1 -0.002415540 0.000119498 -0.000384835 17 8 0.000123670 0.000448053 0.000180790 18 16 0.000282926 -0.000524129 0.000083488 19 8 0.000094632 0.000033681 -0.000041657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670415 RMS 0.000897810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt153 Step number 1 out of a maximum of 20 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24137 NET REACTION COORDINATE UP TO THIS POINT = 12.53788 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392853 -1.357082 0.330361 2 6 0 -0.655255 -0.210822 0.886183 3 6 0 -1.093007 1.138995 0.441480 4 6 0 -2.440247 1.231749 -0.149006 5 6 0 -3.126186 0.134927 -0.521117 6 6 0 -2.558890 -1.195061 -0.325382 7 1 0 -0.946865 -2.343214 0.479239 8 1 0 -2.843920 2.233870 -0.285839 9 1 0 -4.109686 0.193567 -0.977990 10 1 0 -3.113777 -2.040385 -0.732202 11 6 0 0.346670 -0.396930 1.765071 12 1 0 0.880336 0.413778 2.239496 13 1 0 0.656973 -1.371238 2.110342 14 6 0 -0.302654 2.221431 0.522078 15 1 0 -0.608637 3.206090 0.197210 16 1 0 0.716799 2.196868 0.883450 17 8 0 2.430550 0.980622 -0.423072 18 16 0 2.328381 -0.424572 -0.393163 19 8 0 1.925082 -1.464580 -1.250592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472039 0.000000 3 C 2.516476 1.487075 0.000000 4 C 2.833527 2.517702 1.473884 0.000000 5 C 2.440399 2.864530 2.463445 1.346105 0.000000 6 C 1.347551 2.461797 2.860893 2.436102 1.459111 7 H 1.092487 2.190374 3.485479 3.924952 3.448382 8 H 3.921764 3.484309 2.189393 1.089000 2.130866 9 H 3.390792 3.946107 3.465412 2.133556 1.086022 10 H 2.134836 3.465660 3.945820 3.391257 2.185564 11 C 2.450760 1.345710 2.486690 3.752758 4.191689 12 H 3.456607 2.140005 2.766385 4.171366 4.873496 13 H 2.714833 2.137072 3.485513 4.633894 4.848237 14 C 3.745803 2.484503 1.342693 2.449312 3.662525 15 H 4.631982 3.485993 2.137093 2.715268 4.035603 16 H 4.169784 2.771193 2.142389 3.458953 4.581805 17 O 4.544329 3.557510 3.631527 4.884961 5.621577 18 S 3.903926 3.253383 3.853215 5.053991 5.484680 19 O 3.676908 3.577129 4.330193 5.247836 5.348445 6 7 8 9 10 6 C 0.000000 7 H 2.136421 0.000000 8 H 3.440984 5.013368 0.000000 9 H 2.181548 4.308388 2.498814 0.000000 10 H 1.089942 2.500960 4.305962 2.458207 0.000000 11 C 3.667327 2.667325 4.615973 5.266135 4.572965 12 H 4.582056 3.746756 4.853878 5.941467 5.550392 13 H 4.038015 2.485464 5.567292 5.891302 4.769316 14 C 4.181054 4.610080 2.666631 4.566829 5.257253 15 H 4.842181 5.566751 2.484963 4.765893 5.887702 16 H 4.867915 4.852166 3.747976 5.547353 5.936156 17 O 5.444048 4.823794 5.423053 6.610754 6.321520 18 S 4.948098 3.894806 5.816488 6.494061 5.687081 19 O 4.586356 3.465889 6.111682 6.264358 5.098076 11 12 13 14 15 11 C 0.000000 12 H 1.080336 0.000000 13 H 1.079248 1.803567 0.000000 14 C 2.970264 2.759819 4.043605 0.000000 15 H 4.043829 3.766295 5.119939 1.081073 0.000000 16 H 2.764424 2.246111 3.773622 1.081885 1.801731 17 O 3.320870 3.132690 3.885230 3.146954 3.817606 18 S 2.930174 3.119384 3.155522 3.842049 4.707050 19 O 3.567280 4.098834 3.593423 4.657450 5.507361 16 17 18 19 16 H 0.000000 17 O 2.474510 0.000000 18 S 3.331499 1.409221 0.000000 19 O 4.406845 2.630456 1.406930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5959267 0.6489371 0.5542718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6544935226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000181 -0.000109 -0.000402 Rot= 1.000000 -0.000006 -0.000052 -0.000023 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) = -0.133215380650E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094784 -0.001396356 -0.000930844 2 6 0.001450208 0.000385654 0.001681336 3 6 -0.000157104 0.000409337 -0.000230348 4 6 0.000466790 0.000814937 0.000796880 5 6 0.000342648 -0.000842227 0.000290815 6 6 0.000861690 -0.001244800 0.000199980 7 1 -0.000954502 0.001111621 -0.000006947 8 1 0.000139083 0.000449123 -0.000190468 9 1 -0.001173168 0.000278626 -0.000445577 10 1 0.000120693 0.000280183 0.000266967 11 6 -0.001214904 0.000257098 -0.001652721 12 1 0.000056719 -0.000012054 0.000014509 13 1 0.000008070 -0.000059610 0.000133568 14 6 -0.001199729 -0.000220497 -0.000670115 15 1 0.000061683 -0.000231853 0.000187895 16 1 0.000779660 0.000064924 0.000339793 17 8 0.000084904 -0.000295846 0.000157433 18 16 0.000401956 0.000362483 0.000223249 19 8 0.000020086 -0.000110741 -0.000165404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681336 RMS 0.000658135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt154 Step number 1 out of a maximum of 20 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23554 NET REACTION COORDINATE UP TO THIS POINT = 12.77342 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391353 -1.357899 0.320270 2 6 0 -0.655903 -0.209154 0.883619 3 6 0 -1.095986 1.140468 0.439351 4 6 0 -2.448834 1.234583 -0.136612 5 6 0 -3.133878 0.135576 -0.509660 6 6 0 -2.559309 -1.196058 -0.328931 7 1 0 -0.949460 -2.340571 0.463700 8 1 0 -2.856586 2.238488 -0.261377 9 1 0 -4.130994 0.197116 -0.948879 10 1 0 -3.117646 -2.037605 -0.733593 11 6 0 0.346728 -0.397211 1.756129 12 1 0 0.882738 0.410832 2.231838 13 1 0 0.657817 -1.372986 2.098565 14 6 0 -0.301840 2.220498 0.506260 15 1 0 -0.606148 3.203253 0.180243 16 1 0 0.726207 2.194836 0.851870 17 8 0 2.433536 0.979413 -0.416288 18 16 0 2.332986 -0.425487 -0.389555 19 8 0 1.927955 -1.464492 -1.248176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475758 0.000000 3 C 2.518583 1.487457 0.000000 4 C 2.836894 2.517905 1.473359 0.000000 5 C 2.440419 2.863638 2.462404 1.347690 0.000000 6 C 1.346022 2.463170 2.861980 2.440739 1.461521 7 H 1.086962 2.192133 3.484207 3.923037 3.442443 8 H 3.926731 3.484963 2.190063 1.090712 2.135597 9 H 3.396240 3.949602 3.468194 2.136768 1.091302 10 H 2.133709 3.466811 3.945004 3.392773 2.184748 11 C 2.450619 1.342352 2.485917 3.749717 4.187156 12 H 3.457455 2.137638 2.767802 4.169831 4.870810 13 H 2.713238 2.134587 3.485150 4.631059 4.843093 14 C 3.745204 2.484143 1.342240 2.448447 3.660523 15 H 4.630363 3.484500 2.135921 2.715060 4.034356 16 H 4.169962 2.773158 2.145285 3.461223 4.581983 17 O 4.542611 3.556274 3.635324 4.897026 5.631774 18 S 3.904349 3.255954 3.859683 5.068098 5.496892 19 O 3.672763 3.577254 4.333334 5.260880 5.359830 6 7 8 9 10 6 C 0.000000 7 H 2.128329 0.000000 8 H 3.448049 5.013047 0.000000 9 H 2.189855 4.307829 2.502793 0.000000 10 H 1.087976 2.495261 4.310001 2.463169 0.000000 11 C 3.664789 2.669667 4.612857 5.265005 4.570721 12 H 4.581192 3.748798 4.851700 5.941393 5.549027 13 H 4.034097 2.488442 5.564450 5.889384 4.766231 14 C 4.179302 4.607013 2.667642 4.568798 5.253326 15 H 4.840252 5.561672 2.488026 4.768261 5.882968 16 H 4.866936 4.850613 3.752016 5.552115 5.933165 17 O 5.446908 4.820927 5.440097 6.632397 6.326033 18 S 4.952979 3.894874 5.834796 6.517938 5.694442 19 O 4.588312 3.460861 6.130062 6.289784 5.104052 11 12 13 14 15 11 C 0.000000 12 H 1.080065 0.000000 13 H 1.079897 1.802876 0.000000 14 C 2.972408 2.766900 4.045924 0.000000 15 H 4.044098 3.771398 5.120502 1.079212 0.000000 16 H 2.771352 2.260859 3.779984 1.084890 1.800877 17 O 3.311986 3.121030 3.874461 3.142239 3.813265 18 S 2.924035 3.110362 3.145583 3.840056 4.704353 19 O 3.558823 4.088988 3.580825 4.650718 5.499991 16 17 18 19 16 H 0.000000 17 O 2.449581 0.000000 18 S 3.314961 1.408747 0.000000 19 O 4.386920 2.630650 1.407413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6028257 0.6478660 0.5527454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6500576063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000281 0.000038 -0.000360 Rot= 1.000000 0.000004 -0.000143 0.000022 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) = -0.133252830399E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000413840 0.001916058 0.000591576 2 6 -0.001794857 -0.000733300 -0.002406410 3 6 0.000095477 0.000087499 -0.000033896 4 6 -0.000971242 -0.000861499 0.000095352 5 6 -0.000682804 0.000432022 0.000456852 6 6 -0.001570754 0.002055847 -0.000155520 7 1 0.000828723 -0.001056776 0.000433514 8 1 0.000284702 -0.000649800 -0.000139666 9 1 0.001585652 -0.000283282 0.000273490 10 1 -0.000107625 -0.000464383 -0.000371868 11 6 0.001394643 -0.000557882 0.000945657 12 1 0.000117580 0.000236971 0.000205601 13 1 0.000041412 0.000046916 0.000107047 14 6 0.000745975 -0.000610124 -0.000378154 15 1 -0.000315964 0.000590689 0.000027534 16 1 -0.000593769 -0.000093363 0.000170264 17 8 0.000122854 0.000229595 0.000125206 18 16 0.000224301 -0.000564881 -0.000080912 19 8 0.000181858 0.000279693 0.000134332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406410 RMS 0.000776431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt155 Step number 1 out of a maximum of 20 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24700 NET REACTION COORDINATE UP TO THIS POINT = 13.02042 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395238 -1.355527 0.316736 2 6 0 -0.655571 -0.211463 0.872896 3 6 0 -1.097628 1.139173 0.433728 4 6 0 -2.455563 1.233537 -0.131354 5 6 0 -3.144654 0.136724 -0.499462 6 6 0 -2.570859 -1.192248 -0.322069 7 1 0 -0.946579 -2.339938 0.454286 8 1 0 -2.861666 2.235685 -0.256021 9 1 0 -4.138953 0.197685 -0.936607 10 1 0 -3.128670 -2.035979 -0.727834 11 6 0 0.348843 -0.398592 1.747254 12 1 0 0.881313 0.412225 2.224510 13 1 0 0.660390 -1.373185 2.091614 14 6 0 -0.302536 2.218290 0.496260 15 1 0 -0.613061 3.204833 0.177250 16 1 0 0.725980 2.190008 0.836348 17 8 0 2.439699 0.979177 -0.408669 18 16 0 2.339488 -0.426445 -0.385959 19 8 0 1.935138 -1.461532 -1.249467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471496 0.000000 3 C 2.515111 1.487448 0.000000 4 C 2.833430 2.517244 1.473843 0.000000 5 C 2.439970 2.863588 2.462939 1.346606 0.000000 6 C 1.347894 2.461342 2.859574 2.436000 1.458381 7 H 1.090541 2.188681 3.482449 3.922975 3.446016 8 H 3.921130 3.482792 2.188589 1.088467 2.131896 9 H 3.392832 3.946600 3.466104 2.134296 1.087861 10 H 2.135165 3.465172 3.944103 3.390958 2.184730 11 C 2.450290 1.344756 2.486433 3.749362 4.187938 12 H 3.456476 2.139593 2.766145 4.166461 4.868710 13 H 2.715899 2.136967 3.485851 4.630956 4.844777 14 C 3.741443 2.483987 1.341856 2.449320 3.660877 15 H 4.629053 3.486661 2.137180 2.715890 4.034873 16 H 4.164178 2.770755 2.142873 3.460276 4.580631 17 O 4.547944 3.555380 3.639769 4.909705 5.648272 18 S 3.912180 3.255965 3.864817 5.080638 5.514151 19 O 3.681797 3.574754 4.335260 5.271796 5.377845 6 7 8 9 10 6 C 0.000000 7 H 2.134995 0.000000 8 H 3.440880 5.010830 0.000000 9 H 2.183687 4.308755 2.499620 0.000000 10 H 1.089808 2.500264 4.305927 2.460389 0.000000 11 C 3.665603 2.668091 4.610846 5.262981 4.571673 12 H 4.580053 3.748237 4.846435 5.936477 5.548874 13 H 4.037273 2.489538 5.562393 5.888247 4.769230 14 C 4.176927 4.603694 2.667467 4.566623 5.252071 15 H 4.839071 5.561696 2.486604 4.766081 5.883330 16 H 4.863202 4.843948 3.750542 5.547999 5.929921 17 O 5.461527 4.819554 5.450375 6.645909 6.340329 18 S 4.970115 3.894317 5.844298 6.531688 5.710362 19 O 4.608317 3.461020 6.137237 6.304400 5.122913 11 12 13 14 15 11 C 0.000000 12 H 1.081074 0.000000 13 H 1.079573 1.803928 0.000000 14 C 2.972769 2.765903 4.046119 0.000000 15 H 4.046584 3.771351 5.122960 1.082340 0.000000 16 H 2.769988 2.260893 3.778405 1.083654 1.804802 17 O 3.304229 3.111854 3.866648 3.142316 3.823112 18 S 2.917883 3.105510 3.139117 3.840993 4.713908 19 O 3.553380 4.085343 3.577095 4.647132 5.504889 16 17 18 19 16 H 0.000000 17 O 2.439879 0.000000 18 S 3.308061 1.409373 0.000000 19 O 4.375664 2.630321 1.407321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6117856 0.6453409 0.5506251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6211061224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000292 -0.000021 -0.000212 Rot= 1.000000 0.000024 -0.000071 -0.000014 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) = -0.133739873345E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001051164 -0.001095790 -0.001090443 2 6 0.000815588 0.000939901 0.000958073 3 6 -0.000390513 -0.000287928 -0.000173761 4 6 0.000429562 0.000165763 0.000417680 5 6 -0.000498767 0.000334733 0.000324527 6 6 0.001142321 -0.001485314 0.000229763 7 1 -0.000463484 0.000230042 0.000010561 8 1 -0.000101504 0.000571226 -0.000151037 9 1 -0.000269543 0.000061979 -0.000207343 10 1 0.000124899 0.000182459 0.000252603 11 6 -0.000340598 0.000288620 -0.000508762 12 1 -0.000021309 -0.000211794 -0.000202148 13 1 0.000010987 0.000038049 -0.000021509 14 6 -0.000332399 0.000948324 -0.000481384 15 1 0.000373796 -0.000806866 0.000333264 16 1 0.000074153 0.000178618 0.000112437 17 8 0.000096895 -0.000244191 0.000132861 18 16 0.000280658 0.000076299 0.000042419 19 8 0.000120422 0.000115869 0.000022199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485314 RMS 0.000503392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt156 Step number 1 out of a maximum of 20 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23713 NET REACTION COORDINATE UP TO THIS POINT = 13.25755 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398458 -1.356919 0.309097 2 6 0 -0.657199 -0.210597 0.867657 3 6 0 -1.100910 1.139790 0.430222 4 6 0 -2.463170 1.235513 -0.122841 5 6 0 -3.155447 0.139180 -0.486509 6 6 0 -2.576966 -1.192786 -0.320694 7 1 0 -0.950389 -2.340874 0.441281 8 1 0 -2.872076 2.239528 -0.240804 9 1 0 -4.154184 0.200287 -0.914944 10 1 0 -3.141349 -2.032907 -0.719930 11 6 0 0.349919 -0.399344 1.735920 12 1 0 0.885864 0.409673 2.210157 13 1 0 0.663220 -1.374918 2.076351 14 6 0 -0.303738 2.218381 0.483655 15 1 0 -0.610706 3.201665 0.164206 16 1 0 0.729052 2.189487 0.813391 17 8 0 2.444439 0.977948 -0.400888 18 16 0 2.346031 -0.427494 -0.382755 19 8 0 1.943747 -1.460739 -1.248403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474961 0.000000 3 C 2.517293 1.487203 0.000000 4 C 2.835646 2.516714 1.473360 0.000000 5 C 2.440966 2.863102 2.462262 1.346643 0.000000 6 C 1.346276 2.462190 2.860685 2.439002 1.461598 7 H 1.089222 2.192222 3.483934 3.923937 3.445830 8 H 3.925351 3.483889 2.190144 1.090490 2.133573 9 H 3.393700 3.946568 3.466211 2.135100 1.088470 10 H 2.133899 3.465869 3.943633 3.391019 2.184638 11 C 2.451448 1.343054 2.485696 3.747161 4.185307 12 H 3.457312 2.137308 2.765595 4.164242 4.865940 13 H 2.715516 2.135437 3.485062 4.628726 4.841793 14 C 3.743215 2.484417 1.342274 2.448880 3.660129 15 H 4.628416 3.484327 2.135976 2.716573 4.034594 16 H 4.166246 2.772190 2.144165 3.460762 4.580702 17 O 4.552311 3.555559 3.645056 4.922222 5.663001 18 S 3.919654 3.260363 3.872817 5.095249 5.531559 19 O 3.688755 3.578475 4.341713 5.287493 5.398333 6 7 8 9 10 6 C 0.000000 7 H 2.131775 0.000000 8 H 3.445904 5.013802 0.000000 9 H 2.186642 4.308265 2.501354 0.000000 10 H 1.087989 2.498711 4.307641 2.459882 0.000000 11 C 3.664133 2.671410 4.610026 5.260569 4.570414 12 H 4.578676 3.750501 4.845379 5.933986 5.547076 13 H 4.034576 2.492039 5.561632 5.885278 4.767271 14 C 4.177392 4.605080 2.668642 4.566697 5.251105 15 H 4.838647 5.559847 2.490690 4.767502 5.881036 16 H 4.863709 4.845942 3.752593 5.548878 5.929560 17 O 5.471108 4.821689 5.466493 6.664146 6.353586 18 S 4.982512 3.899544 5.861894 6.552109 5.727336 19 O 4.622693 3.464923 6.156248 6.328899 5.144401 11 12 13 14 15 11 C 0.000000 12 H 1.080114 0.000000 13 H 1.079721 1.803397 0.000000 14 C 2.974545 2.769005 4.047653 0.000000 15 H 4.044793 3.771055 5.120967 1.078482 0.000000 16 H 2.774318 2.267880 3.782114 1.084535 1.800249 17 O 3.293918 3.093485 3.852978 3.142223 3.820754 18 S 2.911020 3.091299 3.126767 3.843514 4.712988 19 O 3.545847 4.071756 3.563861 4.646196 5.500791 16 17 18 19 16 H 0.000000 17 O 2.425871 0.000000 18 S 3.300602 1.409000 0.000000 19 O 4.364702 2.629861 1.406689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6193390 0.6430778 0.5482093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.5567394033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000322 0.000000 -0.000384 Rot= 1.000000 0.000023 -0.000132 0.000022 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) = -0.133970549039E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572132 0.000775286 0.000446372 2 6 -0.001137153 -0.000594609 -0.001396382 3 6 -0.000001813 0.000319975 -0.000054010 4 6 -0.000492114 0.000405817 0.000313065 5 6 0.000298221 -0.000906943 -0.000023790 6 6 -0.001169083 0.001446489 0.000267307 7 1 0.000163837 -0.000102317 0.000163080 8 1 0.000301866 -0.000380689 -0.000048512 9 1 0.000117398 -0.000040182 0.000040419 10 1 -0.000071697 -0.000473724 -0.000383417 11 6 0.000851733 -0.000377143 0.000290133 12 1 0.000179298 0.000202040 0.000234307 13 1 -0.000001067 0.000016150 0.000101036 14 6 0.000531405 -0.001061967 -0.000178388 15 1 -0.000436253 0.000854606 -0.000125816 16 1 -0.000219055 -0.000035053 0.000205433 17 8 0.000133797 0.000146449 0.000123879 18 16 0.000418444 0.000125200 0.000351889 19 8 -0.000039898 -0.000319385 -0.000326604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446489 RMS 0.000506320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt157 Step number 1 out of a maximum of 20 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 13.50791 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403653 -1.355340 0.306817 2 6 0 -0.657584 -0.211958 0.857909 3 6 0 -1.103345 1.139260 0.424765 4 6 0 -2.470610 1.236057 -0.116968 5 6 0 -3.164520 0.138747 -0.477761 6 6 0 -2.587681 -1.190676 -0.314580 7 1 0 -0.955252 -2.339400 0.437020 8 1 0 -2.877960 2.239341 -0.233148 9 1 0 -4.169195 0.201371 -0.895430 10 1 0 -3.151530 -2.033430 -0.714963 11 6 0 0.353985 -0.400876 1.723357 12 1 0 0.890730 0.408504 2.197612 13 1 0 0.667216 -1.376394 2.063182 14 6 0 -0.304050 2.216320 0.472686 15 1 0 -0.618025 3.203548 0.159419 16 1 0 0.728842 2.186888 0.797025 17 8 0 2.451055 0.977851 -0.391429 18 16 0 2.353687 -0.428360 -0.378484 19 8 0 1.947632 -1.457549 -1.249989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472292 0.000000 3 C 2.515378 1.487315 0.000000 4 C 2.834313 2.516783 1.473858 0.000000 5 C 2.438958 2.862122 2.462524 1.347506 0.000000 6 C 1.347283 2.461279 2.859805 2.437578 1.458333 7 H 1.089215 2.189010 3.481832 3.922640 3.443675 8 H 3.922611 3.482720 2.189129 1.089041 2.134115 9 H 3.393667 3.946702 3.467274 2.135830 1.089835 10 H 2.135162 3.465755 3.944617 3.392757 2.185128 11 C 2.450893 1.344605 2.486397 3.747624 4.185211 12 H 3.456941 2.139404 2.766464 4.164220 4.865742 13 H 2.715466 2.136279 3.485371 4.628596 4.840893 14 C 3.740774 2.483931 1.342098 2.450018 3.660868 15 H 4.628433 3.486421 2.137108 2.716520 4.035300 16 H 4.163558 2.771343 2.143131 3.460629 4.580200 17 O 4.559616 3.555295 3.650477 4.936070 5.678577 18 S 3.930208 3.262400 3.879912 5.110041 5.548161 19 O 3.696647 3.575175 4.342428 5.297180 5.410970 6 7 8 9 10 6 C 0.000000 7 H 2.132907 0.000000 8 H 3.443241 5.011067 0.000000 9 H 2.185491 4.308175 2.501845 0.000000 10 H 1.090169 2.498863 4.308545 2.462224 0.000000 11 C 3.664746 2.669576 4.609135 5.261170 4.571572 12 H 4.579064 3.749441 4.843922 5.934025 5.548513 13 H 4.035169 2.490820 5.560120 5.885032 4.767872 14 C 4.176407 4.602164 2.669034 4.568491 5.251574 15 H 4.838741 5.560130 2.488194 4.768289 5.882952 16 H 4.862399 4.842835 3.751403 5.549545 5.929121 17 O 5.486098 4.826324 5.478577 6.684658 6.368787 18 S 5.000233 3.907199 5.874341 6.573568 5.744292 19 O 4.638456 3.471368 6.163383 6.347701 5.159393 11 12 13 14 15 11 C 0.000000 12 H 1.080791 0.000000 13 H 1.079458 1.803855 0.000000 14 C 2.974374 2.769668 4.047298 0.000000 15 H 4.047539 3.773968 5.123673 1.082283 0.000000 16 H 2.774010 2.269471 3.782053 1.083018 1.803937 17 O 3.281906 3.076020 3.840529 3.141831 3.830980 18 S 2.901259 3.078450 3.115235 3.844787 4.723470 19 O 3.535117 4.060190 3.552908 4.640581 5.504076 16 17 18 19 16 H 0.000000 17 O 2.416653 0.000000 18 S 3.295674 1.409637 0.000000 19 O 4.354037 2.630919 1.408415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6281908 0.6407007 0.5459984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.5080282525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000374 -0.000017 -0.000221 Rot= 1.000000 0.000027 -0.000110 -0.000006 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) = -0.134250172482E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000604613 -0.000458976 -0.000448657 2 6 0.000494643 0.000585688 0.000651002 3 6 -0.000175678 0.000044531 -0.000187301 4 6 0.000073229 -0.000696013 -0.000154710 5 6 -0.001130259 0.001522292 0.000431228 6 6 0.000343222 -0.001177861 -0.000136882 7 1 0.000032051 -0.000288011 0.000034599 8 1 -0.000091106 0.000132304 -0.000039409 9 1 0.000727332 -0.000047559 0.000018924 10 1 0.000223333 0.000340792 0.000264037 11 6 -0.000218041 0.000130433 -0.000588598 12 1 -0.000005163 -0.000054515 -0.000089558 13 1 0.000028687 -0.000045825 0.000082063 14 6 -0.001032163 0.000777626 -0.000340635 15 1 0.000372439 -0.000787937 0.000213072 16 1 0.000479264 0.000067055 0.000148140 17 8 0.000102592 -0.000309098 0.000060772 18 16 -0.000039132 -0.000605269 -0.000533101 19 8 0.000419363 0.000870344 0.000615012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522292 RMS 0.000493956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt158 Step number 1 out of a maximum of 20 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24762 NET REACTION COORDINATE UP TO THIS POINT = 13.75553 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408251 -1.356543 0.301583 2 6 0 -0.658932 -0.212113 0.851737 3 6 0 -1.106530 1.139458 0.420947 4 6 0 -2.476025 1.236848 -0.113059 5 6 0 -3.176680 0.143059 -0.465374 6 6 0 -2.597001 -1.189881 -0.309846 7 1 0 -0.958330 -2.342163 0.425726 8 1 0 -2.883681 2.241317 -0.226599 9 1 0 -4.178715 0.205275 -0.880771 10 1 0 -3.167531 -2.029261 -0.701893 11 6 0 0.357256 -0.402631 1.709391 12 1 0 0.897985 0.406076 2.179915 13 1 0 0.671884 -1.378689 2.047765 14 6 0 -0.308091 2.216687 0.465036 15 1 0 -0.618016 3.200887 0.151297 16 1 0 0.731022 2.185420 0.780504 17 8 0 2.455407 0.976494 -0.384960 18 16 0 2.359639 -0.429398 -0.375566 19 8 0 1.960263 -1.456535 -1.248236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474404 0.000000 3 C 2.517003 1.487503 0.000000 4 C 2.835092 2.516375 1.473148 0.000000 5 C 2.442206 2.863560 2.462498 1.345889 0.000000 6 C 1.347126 2.461994 2.860311 2.437699 1.461829 7 H 1.090545 2.192770 3.484777 3.924667 3.448400 8 H 3.924343 3.483049 2.188990 1.089969 2.132029 9 H 3.393039 3.945208 3.464894 2.133701 1.086509 10 H 2.134145 3.465380 3.943256 3.390040 2.185177 11 C 2.451303 1.343320 2.486121 3.746558 4.185222 12 H 3.457410 2.137804 2.765845 4.163154 4.865144 13 H 2.715990 2.135991 3.485736 4.628123 4.841800 14 C 3.742331 2.484289 1.341593 2.448309 3.659836 15 H 4.627875 3.484373 2.135614 2.716529 4.034521 16 H 4.165496 2.772222 2.144742 3.461704 4.581876 17 O 4.565332 3.555463 3.655603 4.945779 5.693986 18 S 3.938925 3.265771 3.887167 5.121419 5.566561 19 O 3.709290 3.580316 4.350928 5.312589 5.436889 6 7 8 9 10 6 C 0.000000 7 H 2.134025 0.000000 8 H 3.444159 5.014060 0.000000 9 H 2.185003 4.308975 2.500104 0.000000 10 H 1.088009 2.500000 4.306310 2.459196 0.000000 11 C 3.663976 2.672143 4.608925 5.258662 4.569938 12 H 4.578309 3.751786 4.843595 5.931358 5.546539 13 H 4.034797 2.493369 5.560505 5.883331 4.767071 14 C 4.176632 4.605157 2.666952 4.564943 5.250351 15 H 4.838169 5.560263 2.489342 4.766281 5.880681 16 H 4.863873 4.845491 3.752794 5.548543 5.929566 17 O 5.497786 4.829523 5.489145 6.697177 6.383763 18 S 5.015071 3.912756 5.886197 6.588484 5.763302 19 O 4.660508 3.479177 6.179130 6.370534 5.188524 11 12 13 14 15 11 C 0.000000 12 H 1.080642 0.000000 13 H 1.079897 1.803877 0.000000 14 C 2.975220 2.770151 4.048717 0.000000 15 H 4.045263 3.771540 5.121812 1.078488 0.000000 16 H 2.774985 2.269866 3.783164 1.086395 1.801937 17 O 3.269638 3.054427 3.827009 3.146028 3.831634 18 S 2.890900 3.060218 3.101969 3.850346 4.724720 19 O 3.525324 4.043511 3.539719 4.644706 5.504344 16 17 18 19 16 H 0.000000 17 O 2.406930 0.000000 18 S 3.290314 1.409182 0.000000 19 O 4.346339 2.628696 1.405726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6365426 0.6381432 0.5434728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4531823650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000223 -0.000024 -0.000391 Rot= 1.000000 0.000025 -0.000114 0.000026 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) = -0.134407671561E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232169 0.000279339 0.000037678 2 6 -0.000897805 -0.000372966 -0.001112628 3 6 -0.000192531 -0.000511675 0.000083740 4 6 -0.000221920 0.001196419 0.000573530 5 6 0.001052849 -0.002063546 -0.000219698 6 6 -0.000231570 0.001071269 0.000766322 7 1 -0.000184374 0.000520563 -0.000000996 8 1 0.000150883 -0.000020256 -0.000048433 9 1 -0.000853810 0.000067311 -0.000195241 10 1 -0.000098264 -0.000412168 -0.000355862 11 6 0.000802527 -0.000232916 0.000362421 12 1 0.000055489 0.000058849 0.000112998 13 1 -0.000046636 0.000087388 0.000009751 14 6 0.001752056 -0.000523078 -0.000046941 15 1 -0.000383840 0.000846744 -0.000088910 16 1 -0.000956399 0.000038242 0.000026116 17 8 0.000152910 0.000211250 0.000128760 18 16 0.000663834 0.000884404 0.000939427 19 8 -0.000331229 -0.001125175 -0.000972035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002063546 RMS 0.000642742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt159 Step number 1 out of a maximum of 20 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25023 NET REACTION COORDINATE UP TO THIS POINT = 14.00576 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416425 -1.355435 0.301801 2 6 0 -0.660236 -0.213812 0.843343 3 6 0 -1.108268 1.138187 0.416347 4 6 0 -2.482559 1.238517 -0.107132 5 6 0 -3.182709 0.141803 -0.459469 6 6 0 -2.607182 -1.188593 -0.304142 7 1 0 -0.969456 -2.340628 0.425774 8 1 0 -2.890473 2.243456 -0.216409 9 1 0 -4.195435 0.207398 -0.860042 10 1 0 -3.180157 -2.029338 -0.695169 11 6 0 0.362761 -0.405588 1.694758 12 1 0 0.907774 0.402571 2.161450 13 1 0 0.678001 -1.382582 2.028470 14 6 0 -0.306297 2.214637 0.453837 15 1 0 -0.623148 3.201650 0.143161 16 1 0 0.728048 2.185387 0.767636 17 8 0 2.460260 0.977472 -0.375770 18 16 0 2.366751 -0.429175 -0.370968 19 8 0 1.963683 -1.454020 -1.249481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472546 0.000000 3 C 2.515199 1.486930 0.000000 4 C 2.834158 2.516650 1.474032 0.000000 5 C 2.437419 2.861233 2.462344 1.348010 0.000000 6 C 1.346442 2.461203 2.860026 2.438280 1.457845 7 H 1.088925 2.189367 3.481596 3.922212 3.441600 8 H 3.923439 3.483562 2.190492 1.090063 2.135749 9 H 3.393409 3.946717 3.467872 2.136357 1.091043 10 H 2.135146 3.466000 3.944795 3.392832 2.183899 11 C 2.451131 1.344696 2.486263 3.747764 4.184578 12 H 3.456990 2.139156 2.766034 4.164088 4.865107 13 H 2.714543 2.135749 3.484820 4.628185 4.839284 14 C 3.741779 2.484825 1.342873 2.450227 3.661217 15 H 4.628334 3.486691 2.137254 2.715502 4.034499 16 H 4.165716 2.772945 2.142917 3.459737 4.579961 17 O 4.574959 3.555684 3.658917 4.956993 5.705125 18 S 3.952593 3.268575 3.892589 5.134843 5.579458 19 O 3.720393 3.578125 4.351023 5.322010 5.445744 6 7 8 9 10 6 C 0.000000 7 H 2.131222 0.000000 8 H 3.444838 5.011640 0.000000 9 H 2.186404 4.307285 2.502542 0.000000 10 H 1.089979 2.498122 4.309280 2.461902 0.000000 11 C 3.664596 2.670113 4.610155 5.261170 4.571716 12 H 4.578850 3.749894 4.844559 5.933822 5.548481 13 H 4.033750 2.490101 5.560723 5.884039 4.766748 14 C 4.177389 4.603369 2.669836 4.569538 5.252677 15 H 4.838462 5.560274 2.487608 4.767934 5.882545 16 H 4.863766 4.845947 3.750389 5.549997 5.931086 17 O 5.511438 4.838927 5.500769 6.717575 6.399784 18 S 5.032017 3.926668 5.899598 6.611104 5.782198 19 O 4.675140 3.492257 6.188813 6.391143 5.205511 11 12 13 14 15 11 C 0.000000 12 H 1.080723 0.000000 13 H 1.079471 1.804786 0.000000 14 C 2.975417 2.770107 4.048246 0.000000 15 H 4.048659 3.775189 5.124701 1.082178 0.000000 16 H 2.775994 2.270122 3.784522 1.081294 1.802357 17 O 3.255679 3.029556 3.811387 3.142080 3.837143 18 S 2.878152 3.038678 3.085152 3.849057 4.731460 19 O 3.511511 4.024466 3.521795 4.638227 5.505126 16 17 18 19 16 H 0.000000 17 O 2.401457 0.000000 18 S 3.289028 1.409761 0.000000 19 O 4.340604 2.630992 1.408742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447946 0.6361552 0.5414841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4131660557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000429 -0.000013 -0.000248 Rot= 1.000000 0.000021 -0.000132 0.000009 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) = -0.134548623404E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337728 -0.000573677 -0.000023843 2 6 0.000484541 0.000432656 0.000562449 3 6 0.000068429 0.001031284 -0.000319097 4 6 -0.000159925 -0.000967533 -0.000378050 5 6 -0.001787854 0.002628821 0.000638617 6 6 -0.000579072 -0.000948638 -0.000446234 7 1 0.000231293 -0.000419059 0.000152189 8 1 0.000134128 -0.000431302 -0.000008665 9 1 0.001336594 -0.000142846 0.000034925 10 1 0.000293343 0.000172672 0.000137783 11 6 -0.000112537 0.000033102 -0.000813360 12 1 -0.000050852 -0.000022509 0.000095755 13 1 0.000003712 -0.000034533 0.000245124 14 6 -0.002376706 0.000039948 -0.000406687 15 1 0.000324458 -0.000720680 0.000173929 16 1 0.001365779 -0.000044496 0.000311214 17 8 0.000128063 -0.000222128 -0.000003927 18 16 -0.000129130 -0.000860696 -0.000696048 19 8 0.000488007 0.001049615 0.000743927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002628821 RMS 0.000727770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt160 Step number 1 out of a maximum of 20 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24540 NET REACTION COORDINATE UP TO THIS POINT = 14.25116 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419674 -1.356851 0.296942 2 6 0 -0.660646 -0.213906 0.836244 3 6 0 -1.111758 1.139001 0.412450 4 6 0 -2.487861 1.238840 -0.104590 5 6 0 -3.195290 0.146239 -0.447809 6 6 0 -2.616637 -1.187871 -0.299025 7 1 0 -0.972060 -2.342706 0.418294 8 1 0 -2.893645 2.243262 -0.213943 9 1 0 -4.202947 0.210174 -0.848572 10 1 0 -3.193377 -2.027408 -0.683815 11 6 0 0.368017 -0.407280 1.679660 12 1 0 0.916907 0.399460 2.144164 13 1 0 0.683989 -1.384930 2.012209 14 6 0 -0.311356 2.214530 0.447974 15 1 0 -0.625515 3.200177 0.138607 16 1 0 0.732491 2.181994 0.751475 17 8 0 2.466169 0.976458 -0.369886 18 16 0 2.372444 -0.430261 -0.367232 19 8 0 1.972706 -1.452579 -1.247410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474209 0.000000 3 C 2.517426 1.487771 0.000000 4 C 2.835465 2.516814 1.473417 0.000000 5 C 2.442693 2.864073 2.463073 1.346117 0.000000 6 C 1.347758 2.462385 2.860977 2.437891 1.461789 7 H 1.089493 2.191678 3.484514 3.924097 3.447859 8 H 3.923571 3.482363 2.187895 1.088799 2.131475 9 H 3.393284 3.945420 3.465306 2.133818 1.086310 10 H 2.134843 3.466136 3.944755 3.391406 2.186423 11 C 2.451415 1.344207 2.487276 3.748240 4.186845 12 H 3.457813 2.139053 2.767894 4.165801 4.867506 13 H 2.714466 2.135939 3.486282 4.628784 4.842001 14 C 3.742451 2.483961 1.341144 2.448361 3.660236 15 H 4.628419 3.484809 2.135384 2.715570 4.034125 16 H 4.166754 2.772789 2.145700 3.463099 4.583672 17 O 4.581350 3.556500 3.666064 4.968062 5.722539 18 S 3.959780 3.270291 3.900020 5.145624 5.598081 19 O 3.728596 3.579171 4.357217 5.333519 5.468433 6 7 8 9 10 6 C 0.000000 7 H 2.133734 0.000000 8 H 3.443348 5.012317 0.000000 9 H 2.184700 4.308222 2.500094 0.000000 10 H 1.088814 2.499661 4.306883 2.460315 0.000000 11 C 3.665061 2.670717 4.609723 5.259935 4.571035 12 H 4.579817 3.750507 4.845677 5.933397 5.548116 13 H 4.034199 2.490061 5.560485 5.883075 4.766056 14 C 4.177159 4.604977 2.665929 4.565408 5.251765 15 H 4.838497 5.560744 2.486844 4.765780 5.882002 16 H 4.865820 4.846589 3.752953 5.550385 5.932249 17 O 5.524876 4.843501 5.509693 6.730039 6.415000 18 S 5.046737 3.931947 5.907869 6.624018 5.799092 19 O 4.693780 3.498363 6.197472 6.408003 5.228430 11 12 13 14 15 11 C 0.000000 12 H 1.080682 0.000000 13 H 1.079920 1.804359 0.000000 14 C 2.975313 2.771312 4.048908 0.000000 15 H 4.046689 3.774300 5.123318 1.079770 0.000000 16 H 2.774655 2.269586 3.783484 1.087561 1.804573 17 O 3.243087 3.008918 3.798249 3.149026 3.842134 18 S 2.864965 3.018963 3.069855 3.855161 4.735368 19 O 3.497915 4.005937 3.505778 4.641008 5.506353 16 17 18 19 16 H 0.000000 17 O 2.390901 0.000000 18 S 3.280980 1.409841 0.000000 19 O 4.329410 2.629406 1.406996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6532176 0.6337874 0.5391150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.3585385239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000106 -0.000090 -0.000406 Rot= 1.000000 0.000028 -0.000101 0.000017 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) = -0.134819720670E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001146946 0.000785460 -0.000139306 2 6 -0.000325337 -0.000226314 -0.000556650 3 6 -0.000397032 -0.001268903 0.000099738 4 6 0.000079976 0.000526739 0.000536553 5 6 0.001243148 -0.002060369 0.000018127 6 6 0.000319692 0.000785567 0.000833969 7 1 0.000060557 0.000054024 -0.000079341 8 1 -0.000138220 0.000494058 -0.000076684 9 1 -0.000906158 0.000106695 -0.000304367 10 1 0.000045921 -0.000031385 -0.000162571 11 6 0.000211730 -0.000162467 -0.000282822 12 1 -0.000090095 0.000086036 0.000133984 13 1 -0.000067870 0.000092190 0.000104729 14 6 0.002164477 0.000418437 -0.000108791 15 1 -0.000062747 0.000338502 0.000108455 16 1 -0.001463963 0.000084340 -0.000121893 17 8 0.000120119 -0.000122069 0.000049797 18 16 0.000363017 0.000389856 0.000286533 19 8 -0.000010270 -0.000290396 -0.000339461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164477 RMS 0.000609630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt161 Step number 1 out of a maximum of 20 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24233 NET REACTION COORDINATE UP TO THIS POINT = 14.49350 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429839 -1.355550 0.298418 2 6 0 -0.663181 -0.215639 0.829215 3 6 0 -1.114068 1.137134 0.408216 4 6 0 -2.493277 1.240219 -0.100082 5 6 0 -3.201535 0.146125 -0.441742 6 6 0 -2.627611 -1.185840 -0.292154 7 1 0 -0.981711 -2.343257 0.415224 8 1 0 -2.901411 2.246692 -0.204041 9 1 0 -4.217546 0.213676 -0.831419 10 1 0 -3.208595 -2.024974 -0.673342 11 6 0 0.372464 -0.410372 1.663693 12 1 0 0.924753 0.397281 2.123687 13 1 0 0.689638 -1.387766 1.995106 14 6 0 -0.311003 2.212983 0.439275 15 1 0 -0.626755 3.199864 0.133076 16 1 0 0.726594 2.180520 0.742866 17 8 0 2.470685 0.976482 -0.362625 18 16 0 2.378788 -0.430138 -0.363571 19 8 0 1.982726 -1.450243 -1.248142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472721 0.000000 3 C 2.515003 1.486787 0.000000 4 C 2.833323 2.516419 1.473503 0.000000 5 C 2.437575 2.861722 2.462123 1.347369 0.000000 6 C 1.346192 2.461248 2.859640 2.437355 1.458046 7 H 1.090884 2.190801 3.482914 3.923222 3.443696 8 H 3.923536 3.484303 2.191021 1.091041 2.135171 9 H 3.392685 3.946584 3.467138 2.135825 1.090270 10 H 2.134577 3.465618 3.944076 3.391429 2.183429 11 C 2.450640 1.344185 2.486116 3.748042 4.185214 12 H 3.456606 2.138425 2.765324 4.163967 4.865261 13 H 2.715137 2.136188 3.485210 4.628937 4.840690 14 C 3.742468 2.484812 1.342881 2.449387 3.661048 15 H 4.628615 3.485914 2.137295 2.716335 4.035496 16 H 4.165516 2.771373 2.142120 3.458655 4.579547 17 O 4.592324 3.558477 3.670213 4.977892 5.733222 18 S 3.974954 3.274496 3.905386 5.157183 5.610544 19 O 3.747854 3.583362 4.362129 5.347076 5.484089 6 7 8 9 10 6 C 0.000000 7 H 2.132835 0.000000 8 H 3.444562 5.013619 0.000000 9 H 2.185714 4.308440 2.501793 0.000000 10 H 1.089492 2.499059 4.308333 2.460594 0.000000 11 C 3.664306 2.669927 4.611581 5.261484 4.570849 12 H 4.578411 3.750200 4.845428 5.933768 5.547545 13 H 4.034411 2.490461 5.562478 5.885092 4.766851 14 C 4.177758 4.605405 2.669309 4.568695 5.253022 15 H 4.839281 5.561636 2.489226 4.768789 5.883463 16 H 4.863572 4.846670 3.750124 5.548997 5.931065 17 O 5.538342 4.852294 5.522500 6.747894 6.431136 18 S 5.063617 3.944553 5.922109 6.644171 5.818789 19 O 4.715827 3.514562 6.213877 6.433168 5.254571 11 12 13 14 15 11 C 0.000000 12 H 1.081166 0.000000 13 H 1.079691 1.805049 0.000000 14 C 2.974612 2.767871 4.048121 0.000000 15 H 4.046607 3.771496 5.123122 1.080458 0.000000 16 H 2.772373 2.264040 3.781816 1.081585 1.800682 17 O 3.229839 2.984482 3.784269 3.147978 3.844903 18 S 2.852284 2.997547 3.055099 3.855597 4.738867 19 O 3.486123 3.987716 3.492081 4.639805 5.508234 16 17 18 19 16 H 0.000000 17 O 2.390329 0.000000 18 S 3.281689 1.409620 0.000000 19 O 4.327172 2.628923 1.407105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620823 0.6314201 0.5369307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.3274504898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000443 0.000017 -0.000207 Rot= 1.000000 0.000001 -0.000122 0.000020 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) = -0.134956559539E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001062339 -0.001257192 0.000013519 2 6 -0.000000684 0.000157429 -0.000135917 3 6 0.000130478 0.001206821 -0.000218519 4 6 -0.000525873 0.000108295 -0.000082801 5 6 -0.001608869 0.001849459 0.000398166 6 6 -0.000749105 -0.000895317 -0.000304023 7 1 -0.000254068 0.000458847 0.000151177 8 1 0.000416709 -0.000745876 -0.000064733 9 1 0.000943201 -0.000080889 -0.000028388 10 1 0.000199189 -0.000034769 -0.000026137 11 6 0.000446067 0.000074553 0.000067227 12 1 -0.000073323 -0.000094925 0.000101328 13 1 -0.000069532 0.000005972 0.000127026 14 6 -0.001786132 -0.000702330 -0.000242673 15 1 -0.000060076 -0.000037506 -0.000030019 16 1 0.001435122 0.000009543 0.000353504 17 8 0.000177399 0.000207453 0.000029576 18 16 0.000324333 0.000063721 0.000220545 19 8 -0.000007174 -0.000293288 -0.000328857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849459 RMS 0.000603751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt162 Step number 1 out of a maximum of 20 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24608 NET REACTION COORDINATE UP TO THIS POINT = 14.73958 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433164 -1.357442 0.293325 2 6 0 -0.664107 -0.215774 0.820984 3 6 0 -1.118449 1.138328 0.404810 4 6 0 -2.501093 1.241365 -0.095412 5 6 0 -3.213599 0.148715 -0.431271 6 6 0 -2.637392 -1.186194 -0.287206 7 1 0 -0.989053 -2.342906 0.412504 8 1 0 -2.904113 2.245421 -0.202608 9 1 0 -4.225808 0.215110 -0.821188 10 1 0 -3.221889 -2.024494 -0.662875 11 6 0 0.376099 -0.410674 1.651334 12 1 0 0.931189 0.395643 2.109001 13 1 0 0.693168 -1.388924 1.980253 14 6 0 -0.314590 2.212192 0.431983 15 1 0 -0.633575 3.200194 0.129677 16 1 0 0.731250 2.179092 0.725418 17 8 0 2.480661 0.976043 -0.356341 18 16 0 2.386391 -0.431238 -0.359495 19 8 0 1.987746 -1.448514 -1.248398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474205 0.000000 3 C 2.518004 1.487690 0.000000 4 C 2.836439 2.517450 1.473955 0.000000 5 C 2.442027 2.863722 2.463335 1.346978 0.000000 6 C 1.347778 2.462449 2.861726 2.438935 1.461079 7 H 1.087464 2.190236 3.483647 3.923167 3.445103 8 H 3.923043 3.481788 2.187054 1.087219 2.131723 9 H 3.393217 3.945644 3.465701 2.134149 1.086743 10 H 2.135137 3.466346 3.945612 3.392255 2.185531 11 C 2.452344 1.345175 2.487349 3.749478 4.187611 12 H 3.458346 2.139577 2.767104 4.165963 4.867569 13 H 2.714407 2.135973 3.485825 4.629266 4.841757 14 C 3.743357 2.483647 1.341682 2.449785 3.661611 15 H 4.630138 3.485352 2.135906 2.715751 4.035184 16 H 4.168750 2.773363 2.146478 3.464266 4.584997 17 O 4.602744 3.563157 3.682293 4.995633 5.754536 18 S 3.984097 3.278032 3.915560 5.172508 5.630398 19 O 3.753376 3.582501 4.367299 5.358591 5.502075 6 7 8 9 10 6 C 0.000000 7 H 2.131806 0.000000 8 H 3.443005 5.009847 0.000000 9 H 2.184458 4.306045 2.500336 0.000000 10 H 1.088812 2.498676 4.306391 2.459420 0.000000 11 C 3.666128 2.670554 4.609960 5.261418 4.572252 12 H 4.580261 3.750344 4.845076 5.934073 5.548731 13 H 4.034241 2.489535 5.560016 5.883649 4.766313 14 C 4.178716 4.604801 2.666353 4.566880 5.253628 15 H 4.840401 5.561683 2.485427 4.766446 5.884291 16 H 4.868091 4.848281 3.752533 5.551725 5.935049 17 O 5.556484 4.862660 5.534505 6.765488 6.451067 18 S 5.080707 3.955259 5.931151 6.659738 5.838091 19 O 4.731237 3.524183 6.218450 6.446581 5.273982 11 12 13 14 15 11 C 0.000000 12 H 1.080617 0.000000 13 H 1.079673 1.804968 0.000000 14 C 2.973768 2.768430 4.047314 0.000000 15 H 4.046387 3.772495 5.122976 1.081337 0.000000 16 H 2.773147 2.266047 3.782433 1.086730 1.805631 17 O 3.222255 2.969114 3.774635 3.156414 3.857658 18 S 2.843437 2.982418 3.042793 3.861277 4.748346 19 O 3.476056 3.973583 3.479033 4.639526 5.511888 16 17 18 19 16 H 0.000000 17 O 2.382848 0.000000 18 S 3.275722 1.410439 0.000000 19 O 4.316742 2.630060 1.408516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6689818 0.6285779 0.5342440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1881310947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000258 -0.000038 -0.000344 Rot= 1.000000 0.000060 -0.000091 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) = -0.135109935838E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001397123 0.001567725 0.000016270 2 6 0.000251283 -0.000242118 0.000141148 3 6 -0.000130108 -0.000919851 -0.000041705 4 6 0.000622009 -0.000999526 0.000147827 5 6 0.001169443 -0.000806204 0.000283200 6 6 0.000405083 0.000752630 0.000712573 7 1 0.000585275 -0.000863886 -0.000041903 8 1 -0.000522919 0.001087315 -0.000043372 9 1 -0.000734111 0.000093316 -0.000246232 10 1 0.000073581 -0.000101191 -0.000144238 11 6 -0.000629511 -0.000092309 -0.000970670 12 1 -0.000115389 0.000115433 0.000223146 13 1 -0.000017526 -0.000002759 0.000180010 14 6 0.000791088 0.000760300 -0.000109108 15 1 0.000281890 -0.000329030 0.000182782 16 1 -0.001088895 -0.000002366 -0.000173910 17 8 0.000076065 -0.000415669 -0.000016659 18 16 0.000007378 -0.000301648 -0.000557543 19 8 0.000372488 0.000699837 0.000458384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567725 RMS 0.000575549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt163 Step number 1 out of a maximum of 20 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24354 NET REACTION COORDINATE UP TO THIS POINT = 14.98311 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443211 -1.355737 0.294948 2 6 0 -0.667032 -0.217405 0.815203 3 6 0 -1.120465 1.136296 0.399432 4 6 0 -2.504018 1.240833 -0.094094 5 6 0 -3.221531 0.150283 -0.423112 6 6 0 -2.648516 -1.183596 -0.279611 7 1 0 -0.994437 -2.345369 0.405913 8 1 0 -2.912690 2.249541 -0.193444 9 1 0 -4.242386 0.220325 -0.800969 10 1 0 -3.235710 -2.022572 -0.652620 11 6 0 0.377467 -0.414381 1.637545 12 1 0 0.935710 0.391893 2.092439 13 1 0 0.695524 -1.392574 1.966133 14 6 0 -0.318539 2.211898 0.425644 15 1 0 -0.635043 3.198920 0.125780 16 1 0 0.724930 2.176963 0.715538 17 8 0 2.488210 0.975331 -0.350043 18 16 0 2.392774 -0.431261 -0.357410 19 8 0 1.999963 -1.445885 -1.248698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472725 0.000000 3 C 2.515017 1.486934 0.000000 4 C 2.831756 2.515511 1.472656 0.000000 5 C 2.438469 2.862531 2.462373 1.346246 0.000000 6 C 1.346295 2.461386 2.859709 2.435806 1.458825 7 H 1.092283 2.191561 3.483951 3.922969 3.446086 8 H 3.923764 3.485135 2.191549 1.092874 2.134248 9 H 3.394169 3.948008 3.467903 2.136125 1.090791 10 H 2.134386 3.465723 3.944556 3.390743 2.184988 11 C 2.450222 1.343884 2.486226 3.747167 4.185444 12 H 3.456074 2.138074 2.765550 4.163335 4.865082 13 H 2.714480 2.135935 3.485333 4.627790 4.840684 14 C 3.742992 2.484898 1.341899 2.447328 3.660329 15 H 4.628894 3.485342 2.136572 2.715791 4.035517 16 H 4.166257 2.771370 2.142054 3.458027 4.580231 17 O 4.615838 3.568749 3.689195 5.005831 5.769505 18 S 3.999376 3.283774 3.920828 5.181101 5.644727 19 O 3.774442 3.589110 4.372763 5.370047 5.522078 6 7 8 9 10 6 C 0.000000 7 H 2.134394 0.000000 8 H 3.444364 5.015188 0.000000 9 H 2.187060 4.311441 2.500979 0.000000 10 H 1.089868 2.499599 4.308843 2.462923 0.000000 11 C 3.663844 2.669785 4.612388 5.262342 4.570140 12 H 4.577714 3.749992 4.846266 5.934132 5.546687 13 H 4.033565 2.489593 5.563090 5.885682 4.765434 14 C 4.177985 4.607158 2.667265 4.568097 5.253882 15 H 4.839924 5.562983 2.488152 4.769048 5.885011 16 H 4.864547 4.848048 3.750173 5.549996 5.932505 17 O 5.572421 4.871072 5.551383 6.787804 6.468557 18 S 5.097712 3.964804 5.946556 6.681815 5.856556 19 O 4.755657 3.537405 6.237298 6.476390 5.300957 11 12 13 14 15 11 C 0.000000 12 H 1.081037 0.000000 13 H 1.079811 1.804983 0.000000 14 C 2.974973 2.768351 4.048906 0.000000 15 H 4.045560 3.770201 5.122414 1.079030 0.000000 16 H 2.772344 2.264235 3.782386 1.083553 1.800483 17 O 3.215127 2.952351 3.766346 3.163642 3.863349 18 S 2.835771 2.966881 3.033749 3.866611 4.751775 19 O 3.467981 3.958946 3.469803 4.643086 5.514223 16 17 18 19 16 H 0.000000 17 O 2.385065 0.000000 18 S 3.276545 1.409845 0.000000 19 O 4.313810 2.628355 1.406470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6776258 0.6257637 0.5318746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1319120905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000489 -0.000024 -0.000145 Rot= 1.000000 -0.000020 -0.000115 0.000018 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) = -0.135122037989E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001200233 -0.001697546 -0.000108320 2 6 -0.000358745 0.000150874 -0.000436575 3 6 -0.000250655 0.000278329 0.000001554 4 6 -0.001292656 0.002093960 0.000349523 5 6 -0.001866058 0.000179925 -0.000165848 6 6 -0.000847033 -0.000905153 -0.000314500 7 1 -0.000609402 0.001088049 0.000077903 8 1 0.000841315 -0.001355492 -0.000106182 9 1 0.001211928 -0.000128732 0.000138389 10 1 0.000217253 0.000208669 0.000041858 11 6 0.000756459 -0.000056541 0.000402726 12 1 -0.000032959 0.000031056 0.000177482 13 1 -0.000104693 0.000001452 0.000133806 14 6 0.000347007 -0.000539424 -0.000187835 15 1 -0.000339047 0.000563347 -0.000165633 16 1 0.000662214 0.000102060 0.000349583 17 8 0.000120379 0.000163724 0.000032000 18 16 0.000534378 0.000619114 0.000553046 19 8 -0.000189921 -0.000797673 -0.000772978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002093960 RMS 0.000681215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt164 Step number 1 out of a maximum of 20 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24514 NET REACTION COORDINATE UP TO THIS POINT = 15.22826 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447201 -1.357640 0.289528 2 6 0 -0.669189 -0.217825 0.807833 3 6 0 -1.125087 1.137087 0.397671 4 6 0 -2.514299 1.244590 -0.085221 5 6 0 -3.231653 0.151789 -0.414264 6 6 0 -2.658074 -1.183935 -0.275724 7 1 0 -1.003958 -2.344456 0.402436 8 1 0 -2.914852 2.249019 -0.189157 9 1 0 -4.248126 0.221813 -0.791898 10 1 0 -3.250104 -2.020557 -0.642694 11 6 0 0.378981 -0.415114 1.627648 12 1 0 0.938424 0.391108 2.080961 13 1 0 0.695902 -1.393943 1.954927 14 6 0 -0.317495 2.210067 0.415369 15 1 0 -0.640875 3.198846 0.118909 16 1 0 0.728735 2.177011 0.698641 17 8 0 2.495092 0.974799 -0.345396 18 16 0 2.399962 -0.431829 -0.353565 19 8 0 2.009287 -1.444948 -1.249513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474151 0.000000 3 C 2.517760 1.487233 0.000000 4 C 2.837382 2.518062 1.474670 0.000000 5 C 2.440895 2.862928 2.463264 1.347991 0.000000 6 C 1.347552 2.462343 2.861932 2.440225 1.460255 7 H 1.087666 2.190656 3.483652 3.924307 3.443960 8 H 3.923153 3.481711 2.187240 1.086335 2.132935 9 H 3.392541 3.944771 3.464993 2.133454 1.086614 10 H 2.135171 3.466266 3.945728 3.393135 2.184401 11 C 2.452318 1.345244 2.486844 3.749615 4.186581 12 H 3.458115 2.139176 2.765507 4.164381 4.865487 13 H 2.714363 2.136013 3.485278 4.629196 4.840253 14 C 3.744410 2.484427 1.343058 2.451261 3.662938 15 H 4.630425 3.485550 2.136123 2.714867 4.034967 16 H 4.170831 2.775132 2.146785 3.464264 4.585277 17 O 4.624400 3.572809 3.699215 5.023393 5.785992 18 S 4.008910 3.288515 3.930881 5.199264 5.662100 19 O 3.784650 3.593430 4.382285 5.389992 5.542081 6 7 8 9 10 6 C 0.000000 7 H 2.131386 0.000000 8 H 3.443633 5.010141 0.000000 9 H 2.184223 4.305438 2.500097 0.000000 10 H 1.088624 2.498475 4.306666 2.458969 0.000000 11 C 3.665736 2.671334 4.609526 5.260229 4.571888 12 H 4.579250 3.751481 4.842830 5.931466 5.547810 13 H 4.033493 2.490628 5.559300 5.882103 4.765632 14 C 4.180331 4.605982 2.667064 4.567331 5.255271 15 H 4.840826 5.562410 2.483555 4.764930 5.884750 16 H 4.869890 4.851147 3.750880 5.551006 5.937165 17 O 5.587496 4.880580 5.560175 6.799805 6.485972 18 S 5.114240 3.976978 5.954933 6.694510 5.876300 19 O 4.775003 3.552140 6.246350 6.491743 5.325481 11 12 13 14 15 11 C 0.000000 12 H 1.080955 0.000000 13 H 1.079656 1.805855 0.000000 14 C 2.974269 2.767696 4.047975 0.000000 15 H 4.046864 3.771899 5.123636 1.081733 0.000000 16 H 2.775698 2.268089 3.785637 1.084405 1.804458 17 O 3.209780 2.941278 3.760254 3.164696 3.872500 18 S 2.830167 2.956388 3.026321 3.867227 4.759382 19 O 3.463598 3.950937 3.463527 4.641646 5.519126 16 17 18 19 16 H 0.000000 17 O 2.378097 0.000000 18 S 3.272030 1.409865 0.000000 19 O 4.307401 2.628423 1.407750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6835852 0.6228369 0.5292244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9695340394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000331 0.000009 -0.000295 Rot= 1.000000 0.000066 -0.000076 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) = -0.135264915537E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001004352 0.001305705 0.000071297 2 6 0.000219849 -0.000375103 0.000209115 3 6 0.000405546 0.000613931 -0.000190473 4 6 0.001173588 -0.002527978 -0.000274279 5 6 0.001214871 0.000832252 0.000773851 6 6 0.000383330 0.000691312 0.000574329 7 1 0.000595089 -0.000766182 0.000029076 8 1 -0.000739573 0.001307635 0.000012679 9 1 -0.000834888 -0.000003544 -0.000345180 10 1 0.000065663 -0.000239973 -0.000202638 11 6 -0.000694164 0.000053901 -0.000733557 12 1 -0.000113000 -0.000000266 0.000211327 13 1 0.000026571 -0.000003637 0.000136612 14 6 -0.001534765 -0.000233753 -0.000105237 15 1 0.000408972 -0.000471960 0.000097489 16 1 -0.000027868 -0.000164768 -0.000043085 17 8 0.000126643 0.000314929 0.000023993 18 16 0.000192466 -0.000374310 -0.000204189 19 8 0.000136023 0.000041809 -0.000041129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002527978 RMS 0.000642356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt165 Step number 1 out of a maximum of 20 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23795 NET REACTION COORDINATE UP TO THIS POINT = 15.46620 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455323 -1.356843 0.289045 2 6 0 -0.672122 -0.219559 0.802511 3 6 0 -1.126997 1.135560 0.391785 4 6 0 -2.515854 1.242083 -0.085045 5 6 0 -3.240887 0.154291 -0.404020 6 6 0 -2.668429 -1.181699 -0.268758 7 1 0 -1.009079 -2.346388 0.395290 8 1 0 -2.923503 2.252006 -0.179205 9 1 0 -4.265800 0.225456 -0.769590 10 1 0 -3.263424 -2.018864 -0.633280 11 6 0 0.377804 -0.417777 1.618342 12 1 0 0.939235 0.387827 2.070066 13 1 0 0.695927 -1.396978 1.943998 14 6 0 -0.322801 2.208360 0.407521 15 1 0 -0.642045 3.195625 0.111264 16 1 0 0.727804 2.172405 0.681063 17 8 0 2.506886 0.975506 -0.338098 18 16 0 2.407298 -0.431871 -0.351445 19 8 0 2.016185 -1.441631 -1.251664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473251 0.000000 3 C 2.516034 1.487264 0.000000 4 C 2.831800 2.514658 1.472290 0.000000 5 C 2.439694 2.862523 2.462667 1.345626 0.000000 6 C 1.346642 2.461416 2.860423 2.435518 1.459751 7 H 1.090697 2.191523 3.483946 3.921508 3.445760 8 H 3.924106 3.484411 2.190871 1.093155 2.133467 9 H 3.394577 3.947665 3.468308 2.136455 1.090482 10 H 2.134991 3.466099 3.945310 3.390162 2.185331 11 C 2.451373 1.344327 2.486307 3.745654 4.184750 12 H 3.456851 2.138243 2.764968 4.160757 4.863030 13 H 2.714472 2.135618 3.485135 4.625711 4.839228 14 C 3.742636 2.484519 1.340850 2.446588 3.659649 15 H 4.627958 3.484567 2.134886 2.714042 4.033511 16 H 4.168371 2.774173 2.144532 3.460309 4.582652 17 O 4.640287 3.582633 3.709913 5.036171 5.806517 18 S 4.023138 3.295377 3.937064 5.206776 5.678762 19 O 3.798992 3.597233 4.384339 5.394692 5.558982 6 7 8 9 10 6 C 0.000000 7 H 2.133284 0.000000 8 H 3.444330 5.014010 0.000000 9 H 2.186895 4.310169 2.501443 0.000000 10 H 1.089836 2.499461 4.308371 2.461769 0.000000 11 C 3.663913 2.671861 4.610591 5.261086 4.570758 12 H 4.576980 3.751897 4.843050 5.931475 5.546403 13 H 4.032558 2.491369 5.560877 5.883416 4.765036 14 C 4.177538 4.606176 2.666422 4.567793 5.253566 15 H 4.838555 5.561411 2.485929 4.767537 5.883610 16 H 4.866885 4.849528 3.752125 5.552575 5.934993 17 O 5.607336 4.892325 5.580666 6.827740 6.507677 18 S 5.131479 3.986805 5.970787 6.718419 5.895343 19 O 4.793670 3.561357 6.260482 6.517277 5.346950 11 12 13 14 15 11 C 0.000000 12 H 1.080859 0.000000 13 H 1.079856 1.805719 0.000000 14 C 2.975488 2.769681 4.049325 0.000000 15 H 4.045745 3.771085 5.122605 1.079063 0.000000 16 H 2.776695 2.271289 3.786360 1.086227 1.802259 17 O 3.209655 2.932943 3.757155 3.175375 3.878998 18 S 2.828268 2.948021 3.021470 3.873020 4.761440 19 O 3.459696 3.942160 3.457937 4.641787 5.516149 16 17 18 19 16 H 0.000000 17 O 2.374109 0.000000 18 S 3.266347 1.410958 0.000000 19 O 4.296116 2.630197 1.408183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6912508 0.6198960 0.5269101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8709196621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000497 -0.000088 -0.000155 Rot= 1.000000 0.000020 -0.000114 0.000018 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) = -0.135277433395E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486933 -0.000688253 0.000017302 2 6 -0.000110073 0.000006477 -0.000167924 3 6 -0.000439409 -0.001120997 0.000044036 4 6 -0.001533417 0.002970017 0.000593105 5 6 -0.001585799 -0.001064262 -0.000375424 6 6 -0.000740969 -0.000469298 -0.000163369 7 1 -0.000159962 0.000486336 0.000056059 8 1 0.000846943 -0.001376861 -0.000141776 9 1 0.001093398 -0.000018411 0.000148887 10 1 0.000301867 0.000209723 0.000005769 11 6 0.000263973 -0.000177677 -0.000102829 12 1 -0.000031512 0.000084149 0.000258950 13 1 -0.000076639 0.000040908 0.000197335 14 6 0.002119428 0.000433396 -0.000250946 15 1 -0.000231227 0.000670701 -0.000090313 16 1 -0.000618204 0.000044452 0.000223069 17 8 -0.000041533 -0.000795281 -0.000056277 18 16 0.000184513 0.000287697 -0.000429669 19 8 0.000271689 0.000477184 0.000234013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002970017 RMS 0.000722809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt166 Step number 1 out of a maximum of 20 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24204 NET REACTION COORDINATE UP TO THIS POINT = 15.70824 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459860 -1.357161 0.284298 2 6 0 -0.675428 -0.220005 0.797346 3 6 0 -1.131014 1.135437 0.389401 4 6 0 -2.526473 1.246692 -0.074727 5 6 0 -3.250281 0.155594 -0.394914 6 6 0 -2.676599 -1.180996 -0.266347 7 1 0 -1.013104 -2.345838 0.386860 8 1 0 -2.927642 2.252510 -0.171006 9 1 0 -4.273964 0.228536 -0.755765 10 1 0 -3.272685 -2.017028 -0.629484 11 6 0 0.375317 -0.419336 1.612585 12 1 0 0.936707 0.385998 2.065177 13 1 0 0.691921 -1.398394 1.939462 14 6 0 -0.320266 2.206213 0.396198 15 1 0 -0.642067 3.195572 0.103737 16 1 0 0.728303 2.167603 0.666055 17 8 0 2.511290 0.973686 -0.335339 18 16 0 2.413737 -0.432072 -0.349526 19 8 0 2.030907 -1.440790 -1.251680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473661 0.000000 3 C 2.516393 1.487010 0.000000 4 C 2.836656 2.517554 1.474822 0.000000 5 C 2.440362 2.862242 2.463035 1.347930 0.000000 6 C 1.347108 2.461632 2.860892 2.439862 1.460176 7 H 1.089766 2.191276 3.483272 3.925509 3.445765 8 H 3.923189 3.481882 2.188557 1.087141 2.133375 9 H 3.393428 3.944973 3.465835 2.134053 1.087870 10 H 2.134656 3.465672 3.944987 3.393591 2.185363 11 C 2.451884 1.344772 2.486469 3.747406 4.183965 12 H 3.457407 2.138600 2.765023 4.160961 4.861688 13 H 2.715038 2.136041 3.485123 4.627256 4.837887 14 C 3.742838 2.484671 1.343101 2.451489 3.662770 15 H 4.629122 3.485451 2.136546 2.716793 4.036446 16 H 4.166265 2.772791 2.144519 3.462716 4.582900 17 O 4.646163 3.586508 3.717228 5.051881 5.819667 18 S 4.032651 3.302004 3.945676 5.224887 5.694605 19 O 3.814666 3.607364 4.396343 5.420101 5.583318 6 7 8 9 10 6 C 0.000000 7 H 2.133249 0.000000 8 H 3.443991 5.012133 0.000000 9 H 2.185838 4.308852 2.500200 0.000000 10 H 1.089100 2.499356 4.307925 2.461923 0.000000 11 C 3.663974 2.672363 4.607547 5.257817 4.570275 12 H 4.576839 3.752524 4.839171 5.927361 5.545693 13 H 4.032342 2.493057 5.557374 5.879725 4.764483 14 C 4.179049 4.604485 2.668758 4.568364 5.254005 15 H 4.840519 5.561029 2.487710 4.767884 5.884638 16 H 4.865783 4.845782 3.751508 5.550156 5.932746 17 O 5.617971 4.895116 5.589667 6.838982 6.518072 18 S 5.145807 3.993495 5.980735 6.732517 5.909811 19 O 4.816533 3.573503 6.276586 6.540947 5.370966 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.079649 1.805486 0.000000 14 C 2.976061 2.771039 4.049615 0.000000 15 H 4.047128 3.772728 5.123859 1.080703 0.000000 16 H 2.777188 2.274883 3.786717 1.083426 1.803008 17 O 3.208940 2.930386 3.756539 3.173638 3.882426 18 S 2.829347 2.946463 3.022895 3.871877 4.764787 19 O 3.462422 3.941569 3.460935 4.641568 5.520670 16 17 18 19 16 H 0.000000 17 O 2.367968 0.000000 18 S 3.260430 1.409210 0.000000 19 O 4.288938 2.626812 1.406397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970747 0.6168460 0.5244282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7223718309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000340 -0.000028 -0.000166 Rot= 1.000000 0.000012 -0.000057 0.000022 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) = -0.135507910269E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101909 0.000096998 -0.000008156 2 6 0.000002145 -0.000243862 0.000082854 3 6 0.000052407 0.001146633 -0.000148279 4 6 0.001015607 -0.002217361 -0.000277894 5 6 0.000537082 0.000939320 0.000759652 6 6 -0.000070491 0.000370972 0.000224655 7 1 0.000030357 0.000116233 0.000019626 8 1 -0.000481278 0.000936145 0.000032003 9 1 -0.000189558 -0.000134538 -0.000243030 10 1 0.000080916 0.000004940 -0.000127416 11 6 -0.000333828 0.000075008 -0.000245762 12 1 -0.000046152 0.000047063 0.000162768 13 1 -0.000002764 -0.000046832 0.000072697 14 6 -0.001708389 -0.000919497 -0.000137260 15 1 0.000162603 -0.000112201 -0.000051383 16 1 0.000616643 -0.000012960 0.000157224 17 8 0.000149146 0.000963674 0.000093218 18 16 0.000505640 -0.000068583 0.000462724 19 8 -0.000218179 -0.000941151 -0.000828243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002217361 RMS 0.000564298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt167 Step number 1 out of a maximum of 20 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23586 NET REACTION COORDINATE UP TO THIS POINT = 15.94410 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465315 -1.356781 0.280534 2 6 0 -0.680129 -0.220435 0.794489 3 6 0 -1.135428 1.135375 0.386333 4 6 0 -2.531061 1.244692 -0.069654 5 6 0 -3.259357 0.157265 -0.383915 6 6 0 -2.684723 -1.179326 -0.263063 7 1 0 -1.017990 -2.344756 0.377453 8 1 0 -2.938962 2.254698 -0.153759 9 1 0 -4.286103 0.229056 -0.737102 10 1 0 -3.281664 -2.014236 -0.628621 11 6 0 0.369489 -0.419102 1.610548 12 1 0 0.929480 0.386965 2.063791 13 1 0 0.685857 -1.398122 1.938054 14 6 0 -0.323291 2.203234 0.383950 15 1 0 -0.642865 3.191809 0.090447 16 1 0 0.731357 2.163547 0.641581 17 8 0 2.524537 0.974307 -0.328571 18 16 0 2.422230 -0.432942 -0.348290 19 8 0 2.037652 -1.438536 -1.256625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473753 0.000000 3 C 2.516120 1.487316 0.000000 4 C 2.833039 2.513820 1.472300 0.000000 5 C 2.439757 2.860719 2.461921 1.345984 0.000000 6 C 1.346827 2.460952 2.860047 2.436572 1.459892 7 H 1.088847 2.191075 3.482123 3.920896 3.444346 8 H 3.924669 3.482497 2.190278 1.092505 2.134209 9 H 3.392242 3.943458 3.465585 2.134755 1.088165 10 H 2.134931 3.465681 3.944174 3.390643 2.185359 11 C 2.452486 1.344291 2.485935 3.742256 4.180743 12 H 3.457701 2.137967 2.763661 4.154832 4.856993 13 H 2.715995 2.135558 3.484756 4.622113 4.834821 14 C 3.740136 2.483958 1.341602 2.449246 3.660067 15 H 4.626254 3.484318 2.135202 2.717016 4.034787 16 H 4.165145 2.774715 2.146433 3.463167 4.582860 17 O 4.660891 3.599800 3.732610 5.069440 5.841580 18 S 4.044985 3.312964 3.956794 5.237097 5.712271 19 O 3.826267 3.616237 4.403721 5.429710 5.600581 6 7 8 9 10 6 C 0.000000 7 H 2.132249 0.000000 8 H 3.445157 5.012713 0.000000 9 H 2.184644 4.306658 2.501661 0.000000 10 H 1.089516 2.499129 4.308914 2.460289 0.000000 11 C 3.662864 2.674653 4.605196 5.254152 4.570476 12 H 4.574929 3.754820 4.834335 5.922182 5.545140 13 H 4.031576 2.496936 5.555006 5.875760 4.765359 14 C 4.175727 4.600746 2.670863 4.567058 5.250173 15 H 4.837455 5.556675 2.491961 4.768220 5.880749 16 H 4.864441 4.843013 3.756610 5.551390 5.930566 17 O 5.637271 4.905523 5.614248 6.863463 6.537078 18 S 5.161910 4.002106 6.000302 6.752122 5.925662 19 O 4.832720 3.581675 6.294678 6.560537 5.387108 11 12 13 14 15 11 C 0.000000 12 H 1.081093 0.000000 13 H 1.079736 1.806017 0.000000 14 C 2.976765 2.773109 4.050109 0.000000 15 H 4.046510 3.772731 5.123145 1.079607 0.000000 16 H 2.782070 2.284332 3.790566 1.086385 1.802653 17 O 3.216520 2.934719 3.761217 3.182464 3.889129 18 S 2.837425 2.952741 3.028850 3.876014 4.767191 19 O 3.470258 3.947868 3.469143 4.639831 5.517233 16 17 18 19 16 H 0.000000 17 O 2.360292 0.000000 18 S 3.252791 1.411101 0.000000 19 O 4.276049 2.630619 1.408614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7021432 0.6134591 0.5219480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5401800784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000518 -0.000006 -0.000153 Rot= 1.000000 0.000048 -0.000074 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) = -0.135579295389E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007543 0.000275164 0.000192012 2 6 -0.000063949 -0.000207811 -0.000087371 3 6 0.000597810 -0.000503470 -0.000058081 4 6 -0.001224933 0.002494809 0.000600464 5 6 -0.000560793 -0.000779290 -0.000163230 6 6 -0.000269517 -0.000304329 -0.000210928 7 1 0.000281346 -0.000263090 0.000073386 8 1 0.000663757 -0.001182269 -0.000190441 9 1 -0.000078454 0.000094978 -0.000130477 10 1 0.000165234 0.000108628 0.000052957 11 6 -0.000055217 -0.000057463 0.000052236 12 1 0.000003251 -0.000016759 0.000123183 13 1 0.000046553 0.000012608 0.000054779 14 6 0.000995179 0.000069558 -0.000150024 15 1 -0.000105964 0.000411695 -0.000101066 16 1 -0.000746429 -0.000093334 0.000161983 17 8 -0.000113399 -0.000995242 -0.000070477 18 16 0.000064391 0.000068480 -0.000731158 19 8 0.000393592 0.000867137 0.000582252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494809 RMS 0.000542182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt168 Step number 1 out of a maximum of 20 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24591 NET REACTION COORDINATE UP TO THIS POINT = 16.19001 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469021 -1.356425 0.275123 2 6 0 -0.683841 -0.221290 0.790967 3 6 0 -1.137921 1.134725 0.382059 4 6 0 -2.540281 1.248475 -0.060131 5 6 0 -3.269241 0.159086 -0.373050 6 6 0 -2.691299 -1.177946 -0.262055 7 1 0 -1.016854 -2.345009 0.363204 8 1 0 -2.942278 2.254244 -0.145733 9 1 0 -4.302355 0.232674 -0.714274 10 1 0 -3.288607 -2.011299 -0.628674 11 6 0 0.362331 -0.420323 1.611903 12 1 0 0.921700 0.385113 2.066398 13 1 0 0.678095 -1.399270 1.939874 14 6 0 -0.323026 2.200480 0.372157 15 1 0 -0.641454 3.190197 0.079537 16 1 0 0.730631 2.156027 0.624351 17 8 0 2.530780 0.972312 -0.325987 18 16 0 2.429313 -0.433070 -0.348094 19 8 0 2.051659 -1.437285 -1.257462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473477 0.000000 3 C 2.515331 1.487336 0.000000 4 C 2.836459 2.516137 1.474817 0.000000 5 C 2.440839 2.860753 2.462638 1.347616 0.000000 6 C 1.346990 2.460475 2.859426 2.439488 1.460819 7 H 1.090647 2.191817 3.481890 3.925961 3.447580 8 H 3.922312 3.479398 2.188057 1.086508 2.132665 9 H 3.395869 3.945311 3.468326 2.136507 1.090493 10 H 2.134620 3.464724 3.942651 3.392544 2.185472 11 C 2.452982 1.344629 2.486251 3.742425 4.179003 12 H 3.457914 2.138273 2.764227 4.153653 4.854480 13 H 2.717230 2.136000 3.485087 4.622610 4.833172 14 C 3.738221 2.484061 1.341635 2.451408 3.660984 15 H 4.625461 3.485135 2.136110 2.719436 4.037044 16 H 4.159056 2.771304 2.143186 3.462806 4.580562 17 O 4.667200 3.606391 3.739929 5.085528 5.856943 18 S 4.054379 3.321752 3.964373 5.254272 5.729292 19 O 3.840643 3.627349 4.413239 5.452780 5.625172 6 7 8 9 10 6 C 0.000000 7 H 2.134655 0.000000 8 H 3.443319 5.011925 0.000000 9 H 2.188573 4.312763 2.501957 0.000000 10 H 1.088881 2.501209 4.306742 2.463824 0.000000 11 C 3.662018 2.676905 4.600330 5.253266 4.569545 12 H 4.573687 3.756651 4.828820 5.919977 5.543725 13 H 4.031166 2.500633 5.550227 5.874746 4.765160 14 C 4.174291 4.598146 2.670502 4.570301 5.247420 15 H 4.837274 5.555168 2.494102 4.772764 5.879161 16 H 4.859084 4.835413 3.754055 5.551770 5.923761 17 O 5.647814 4.905641 5.624073 6.884008 6.546664 18 S 5.175221 4.004687 6.009708 6.774412 5.938361 19 O 4.853220 3.586961 6.308940 6.592216 5.407707 11 12 13 14 15 11 C 0.000000 12 H 1.080827 0.000000 13 H 1.079634 1.805373 0.000000 14 C 2.979143 2.777653 4.051936 0.000000 15 H 4.048652 3.776184 5.124965 1.080075 0.000000 16 H 2.783609 2.291756 3.791239 1.084330 1.802483 17 O 3.224441 2.942354 3.767090 3.184338 3.891854 18 S 2.848537 2.961772 3.038931 3.876818 4.768703 19 O 3.481565 3.955501 3.480097 4.639841 5.518515 16 17 18 19 16 H 0.000000 17 O 2.354752 0.000000 18 S 3.245703 1.409214 0.000000 19 O 4.265938 2.627425 1.406422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7068968 0.6101573 0.5195640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3613545046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000430 -0.000071 -0.000087 Rot= 1.000000 0.000006 -0.000054 0.000018 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) = -0.135671979733E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182723 -0.000354548 -0.000154594 2 6 0.000211959 -0.000085853 0.000374880 3 6 -0.000853035 -0.000039799 0.000067798 4 6 0.000823988 -0.002157379 -0.000318162 5 6 -0.000478432 0.000450316 0.000493210 6 6 -0.000307374 0.000574072 0.000091020 7 1 -0.000260275 0.000526988 0.000046590 8 1 -0.000590293 0.001253031 0.000037905 9 1 0.001174383 -0.000212428 0.000064055 10 1 0.000008573 -0.000074303 -0.000075137 11 6 -0.000443825 -0.000005874 -0.000514696 12 1 0.000004354 0.000096106 0.000139428 13 1 -0.000019183 -0.000025083 0.000051456 14 6 -0.000117394 -0.000105203 -0.000306687 15 1 -0.000044812 0.000137707 -0.000048311 16 1 0.000358739 0.000105747 0.000256950 17 8 0.000055482 0.000740314 0.000097920 18 16 0.000461198 -0.000080975 0.000360996 19 8 -0.000166778 -0.000742838 -0.000664622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157379 RMS 0.000497937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt169 Step number 1 out of a maximum of 20 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24166 NET REACTION COORDINATE UP TO THIS POINT = 16.43167 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473702 -1.355411 0.270769 2 6 0 -0.688915 -0.221293 0.790758 3 6 0 -1.142820 1.134532 0.381814 4 6 0 -2.546447 1.247601 -0.050994 5 6 0 -3.276788 0.160627 -0.363345 6 6 0 -2.697869 -1.175846 -0.261347 7 1 0 -1.022063 -2.342053 0.354288 8 1 0 -2.957427 2.258641 -0.120088 9 1 0 -4.303677 0.232902 -0.704787 10 1 0 -3.294415 -2.008566 -0.632274 11 6 0 0.355510 -0.420909 1.611532 12 1 0 0.911977 0.384753 2.070076 13 1 0 0.670080 -1.399856 1.940835 14 6 0 -0.323117 2.198307 0.356481 15 1 0 -0.644155 3.186972 0.060843 16 1 0 0.733142 2.155284 0.599378 17 8 0 2.539052 0.972052 -0.320680 18 16 0 2.437203 -0.433979 -0.347497 19 8 0 2.061873 -1.436167 -1.261948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473942 0.000000 3 C 2.514285 1.487120 0.000000 4 C 2.833722 2.513289 1.473185 0.000000 5 C 2.439588 2.859179 2.461213 1.346281 0.000000 6 C 1.346839 2.460486 2.858265 2.437267 1.460038 7 H 1.088309 2.190688 3.478790 3.920920 3.444153 8 H 3.926268 3.482221 2.192790 1.093564 2.136078 9 H 3.388688 3.938204 3.461885 2.131881 1.084577 10 H 2.134735 3.465255 3.941674 3.391159 2.185871 11 C 2.452949 1.343257 2.485276 3.737549 4.175154 12 H 3.457910 2.137008 2.763077 4.147788 4.849487 13 H 2.717885 2.135077 3.484290 4.617624 4.829298 14 C 3.736322 2.485330 1.343195 2.452157 3.659844 15 H 4.622278 3.485835 2.136399 2.718893 4.033540 16 H 4.159703 2.776147 2.146743 3.464473 4.580942 17 O 4.676440 3.616509 3.751811 5.100094 5.872327 18 S 4.065275 3.333687 3.976013 5.268053 5.744867 19 O 3.854352 3.640928 4.424987 5.468604 5.644337 6 7 8 9 10 6 C 0.000000 7 H 2.132457 0.000000 8 H 3.447177 5.013687 0.000000 9 H 2.181703 4.303606 2.501576 0.000000 10 H 1.089438 2.499621 4.311027 2.459277 0.000000 11 C 3.660701 2.677529 4.599353 5.244123 4.569166 12 H 4.571870 3.757647 4.824994 5.909820 5.542960 13 H 4.030244 2.503640 5.548947 5.865447 4.765358 14 C 4.172058 4.593843 2.677751 4.564424 5.244428 15 H 4.832776 5.549688 2.499152 4.764957 5.873491 16 H 4.858921 4.833927 3.761464 5.546705 5.922485 17 O 5.660595 4.911254 5.648614 6.893245 6.558240 18 S 5.189099 4.012451 6.033568 6.783203 5.950787 19 O 4.870740 3.597708 6.336310 6.604275 5.423463 11 12 13 14 15 11 C 0.000000 12 H 1.081208 0.000000 13 H 1.079691 1.805560 0.000000 14 C 2.982613 2.784034 4.055046 0.000000 15 H 4.052255 3.782988 5.128408 1.080706 0.000000 16 H 2.793535 2.308618 3.800330 1.084680 1.803149 17 O 3.231353 2.950934 3.772726 3.186575 3.896696 18 S 2.858568 2.973431 3.048295 3.878643 4.772084 19 O 3.492752 3.967417 3.492310 4.638630 5.517769 16 17 18 19 16 H 0.000000 17 O 2.346883 0.000000 18 S 3.241092 1.409970 0.000000 19 O 4.257768 2.629298 1.407649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7108154 0.6070082 0.5173216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.1850425117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000484 0.000053 -0.000181 Rot= 1.000000 0.000035 -0.000041 0.000006 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) = -0.135594988469E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074459 0.000351074 0.000194834 2 6 -0.000685312 -0.000031491 -0.000696987 3 6 0.001363039 0.001564460 -0.000242301 4 6 -0.000701466 0.002548951 0.000718669 5 6 0.001007604 -0.000412728 -0.000002968 6 6 0.000055328 -0.000393194 -0.000181271 7 1 0.000333830 -0.000493990 0.000087865 8 1 0.000991627 -0.001795690 -0.000212249 9 1 -0.001910883 0.000199457 -0.000481986 10 1 0.000075197 0.000132172 0.000105940 11 6 0.000466449 -0.000056975 0.000870908 12 1 0.000106634 -0.000028900 -0.000060470 13 1 0.000125714 -0.000026224 -0.000083238 14 6 -0.001560138 -0.001181526 -0.000056220 15 1 0.000119135 -0.000130121 0.000005314 16 1 -0.000004033 -0.000158718 0.000187378 17 8 -0.000053912 -0.000097762 0.000007413 18 16 0.000177768 -0.000262857 -0.000318625 19 8 0.000167878 0.000274062 0.000157997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002548951 RMS 0.000703741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt170 Step number 1 out of a maximum of 20 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24274 NET REACTION COORDINATE UP TO THIS POINT = 16.67441 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475095 -1.355244 0.264157 2 6 0 -0.692380 -0.221761 0.787695 3 6 0 -1.145363 1.134984 0.377836 4 6 0 -2.553442 1.250316 -0.042117 5 6 0 -3.284879 0.162028 -0.352285 6 6 0 -2.702133 -1.174408 -0.261546 7 1 0 -1.018359 -2.342405 0.336890 8 1 0 -2.957606 2.255746 -0.111845 9 1 0 -4.327207 0.235672 -0.673753 10 1 0 -3.299762 -2.004563 -0.634803 11 6 0 0.347686 -0.420636 1.617036 12 1 0 0.902218 0.385462 2.076289 13 1 0 0.662036 -1.399954 1.945035 14 6 0 -0.325159 2.194450 0.343526 15 1 0 -0.640586 3.181064 0.041584 16 1 0 0.734976 2.147783 0.576324 17 8 0 2.546423 0.971220 -0.315881 18 16 0 2.444022 -0.434858 -0.347499 19 8 0 2.070721 -1.434586 -1.264929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473607 0.000000 3 C 2.514534 1.487930 0.000000 4 C 2.836473 2.513792 1.473889 0.000000 5 C 2.440785 2.857953 2.461148 1.347432 0.000000 6 C 1.347103 2.459176 2.857557 2.439168 1.460784 7 H 1.090131 2.192400 3.479949 3.925273 3.447355 8 H 3.921539 3.475408 2.186348 1.085864 2.132739 9 H 3.397828 3.944241 3.469688 2.138856 1.093258 10 H 2.135218 3.464148 3.940004 3.391535 2.184985 11 C 2.454853 1.345026 2.486919 3.736497 4.172918 12 H 3.459118 2.138209 2.763895 4.144539 4.845583 13 H 2.719316 2.135888 3.485501 4.616492 4.826552 14 C 3.732155 2.483992 1.340291 2.450583 3.657162 15 H 4.617795 3.484047 2.134082 2.719157 4.032616 16 H 4.153680 2.774304 2.144956 3.464335 4.578730 17 O 4.682038 3.623663 3.759967 5.114829 5.887291 18 S 4.071942 3.342319 3.984244 5.282776 5.759913 19 O 3.862280 3.649512 4.432218 5.485148 5.662556 6 7 8 9 10 6 C 0.000000 7 H 2.134815 0.000000 8 H 3.442911 5.010493 0.000000 9 H 2.190686 4.314667 2.504446 0.000000 10 H 1.088871 2.502623 4.305902 2.464917 0.000000 11 C 3.660414 2.682917 4.590970 5.247197 4.569844 12 H 4.570559 3.762364 4.814990 5.910334 5.542461 13 H 4.029578 2.509596 5.540461 5.867356 4.766231 14 C 4.167172 4.589513 2.672246 4.570346 5.238044 15 H 4.828250 5.544242 2.499667 4.772652 5.866809 16 H 4.853112 4.826313 3.757712 5.553788 5.915059 17 O 5.670451 4.910590 5.655615 6.922131 6.567715 18 S 5.199734 4.011883 6.039244 6.812165 5.961340 19 O 4.884117 3.596161 6.342888 6.638730 5.437281 11 12 13 14 15 11 C 0.000000 12 H 1.080840 0.000000 13 H 1.079566 1.806274 0.000000 14 C 2.985502 2.789509 4.056985 0.000000 15 H 4.053513 3.786245 5.128906 1.078921 0.000000 16 H 2.798187 2.320267 3.803305 1.086397 1.801607 17 O 3.241586 2.961250 3.779566 3.190156 3.894640 18 S 2.873017 2.987446 3.059836 3.880610 4.768761 19 O 3.507515 3.980164 3.505632 4.636514 5.510207 16 17 18 19 16 H 0.000000 17 O 2.337022 0.000000 18 S 3.231767 1.410156 0.000000 19 O 4.243559 2.629616 1.407298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7143679 0.6041562 0.5153854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0106292593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000405 -0.000106 -0.000145 Rot= 1.000000 0.000058 -0.000068 0.000013 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) = -0.135481165574E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011898 -0.000100904 -0.000239640 2 6 0.000958619 0.000017178 0.001111338 3 6 -0.000609334 -0.001555639 0.000207381 4 6 0.000069017 -0.002120376 -0.000374721 5 6 -0.001912669 0.000521181 0.000336129 6 6 -0.000247382 0.000400620 -0.000039398 7 1 -0.000168046 0.000390381 0.000140888 8 1 -0.000810369 0.001535947 -0.000062216 9 1 0.002574416 -0.000270394 0.000276653 10 1 0.000050126 -0.000124460 0.000006979 11 6 -0.001229907 0.000135884 -0.001216809 12 1 0.000031171 0.000004184 0.000035957 13 1 0.000053905 0.000049867 0.000044378 14 6 0.001878963 0.000457767 -0.000515245 15 1 -0.000310643 0.000796239 0.000086953 16 1 -0.000578106 -0.000032239 0.000314392 17 8 -0.000109184 -0.000428658 -0.000004665 18 16 0.000270103 0.000189912 -0.000143820 19 8 0.000101218 0.000133512 0.000035467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574416 RMS 0.000755483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt171 Step number 1 out of a maximum of 20 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23885 NET REACTION COORDINATE UP TO THIS POINT = 16.91326 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479512 -1.354102 0.259230 2 6 0 -0.696172 -0.222151 0.786481 3 6 0 -1.147636 1.133625 0.374690 4 6 0 -2.560054 1.250551 -0.033576 5 6 0 -3.294437 0.164592 -0.341245 6 6 0 -2.708968 -1.172282 -0.260650 7 1 0 -1.021300 -2.340118 0.326455 8 1 0 -2.971162 2.260369 -0.090399 9 1 0 -4.329030 0.237774 -0.662296 10 1 0 -3.306450 -2.001959 -0.635567 11 6 0 0.341503 -0.422514 1.614670 12 1 0 0.895001 0.382595 2.077669 13 1 0 0.655556 -1.401698 1.943804 14 6 0 -0.322649 2.191018 0.329310 15 1 0 -0.641055 3.181251 0.030628 16 1 0 0.735251 2.138970 0.558772 17 8 0 2.550101 0.970442 -0.312231 18 16 0 2.451670 -0.434555 -0.346616 19 8 0 2.082085 -1.433567 -1.265877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474085 0.000000 3 C 2.512420 1.487118 0.000000 4 C 2.835052 2.513046 1.474882 0.000000 5 C 2.441506 2.858726 2.461777 1.346583 0.000000 6 C 1.347181 2.459793 2.856331 2.438003 1.461678 7 H 1.089361 2.191602 3.476375 3.923046 3.447687 8 H 3.925769 3.479570 2.193424 1.091775 2.135348 9 H 3.391612 3.938039 3.463981 2.133139 1.085732 10 H 2.134967 3.464605 3.938652 3.390917 2.186484 11 C 2.453807 1.342688 2.485287 3.732946 4.170174 12 H 3.458489 2.136519 2.763430 4.141026 4.842526 13 H 2.720031 2.134922 3.484462 4.613523 4.824640 14 C 3.729761 2.484333 1.341917 2.454006 3.658903 15 H 4.617866 3.486760 2.137235 2.722918 4.034719 16 H 4.146860 2.770509 2.142398 3.463986 4.576744 17 O 4.686987 3.628737 3.764538 5.125406 5.899904 18 S 4.082500 3.352303 3.991801 5.296692 5.777262 19 O 3.875208 3.660384 4.439936 5.502045 5.684720 6 7 8 9 10 6 C 0.000000 7 H 2.134656 0.000000 8 H 3.446858 5.014002 0.000000 9 H 2.184990 4.308624 2.502351 0.000000 10 H 1.088995 2.502348 4.310112 2.462273 0.000000 11 C 3.658463 2.682152 4.591173 5.237789 4.567907 12 H 4.568804 3.761932 4.813914 5.900753 5.540752 13 H 4.028929 2.511632 5.540920 5.858816 4.765601 14 C 4.165856 4.584683 2.682460 4.566129 5.235944 15 H 4.828495 5.542348 2.508400 4.769210 5.866328 16 H 4.847524 4.816812 3.764792 5.545494 5.908391 17 O 5.679061 4.911480 5.674282 6.926890 6.575630 18 S 5.213810 4.018174 6.060971 6.821259 5.974630 19 O 4.902340 3.603936 6.368847 6.652826 5.454968 11 12 13 14 15 11 C 0.000000 12 H 1.081170 0.000000 13 H 1.079704 1.805258 0.000000 14 C 2.987272 2.794606 4.058458 0.000000 15 H 4.057305 3.792402 5.132724 1.082199 0.000000 16 H 2.798421 2.327535 3.802762 1.083750 1.805409 17 O 3.245178 2.965896 3.782333 3.186545 3.897269 18 S 2.880902 2.994680 3.067151 3.879092 4.772977 19 O 3.514172 3.985839 3.512556 4.633031 5.512981 16 17 18 19 16 H 0.000000 17 O 2.327614 0.000000 18 S 3.223174 1.408860 0.000000 19 O 4.231586 2.628258 1.407003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7202206 0.6013707 0.5133837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.8954221983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000416 -0.000019 -0.000082 Rot= 1.000000 -0.000031 -0.000045 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) = -0.135612618236E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372995 0.000089654 -0.000119008 2 6 -0.000883189 -0.000164211 -0.000998290 3 6 -0.000620561 0.000986170 -0.000149838 4 6 0.000175860 0.001282226 0.000526114 5 6 0.001407663 -0.000793029 0.000106795 6 6 0.000023956 0.000348435 0.000205439 7 1 -0.000048000 0.000026802 0.000078432 8 1 0.000756141 -0.001077473 -0.000136753 9 1 -0.001192565 0.000015331 -0.000326925 10 1 0.000030810 0.000030515 0.000009222 11 6 0.000748186 -0.000098430 0.000931650 12 1 0.000118187 -0.000002665 -0.000110310 13 1 0.000059117 -0.000007187 -0.000075114 14 6 -0.001547724 0.000102903 -0.000272594 15 1 0.000383606 -0.000855998 0.000257540 16 1 0.000670612 0.000257015 0.000195846 17 8 0.000027864 0.000782900 0.000077156 18 16 0.000217419 -0.000829805 -0.000119202 19 8 0.000045613 -0.000093154 -0.000080159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547724 RMS 0.000565298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt172 Step number 1 out of a maximum of 20 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23028 NET REACTION COORDINATE UP TO THIS POINT = 17.14353 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486114 -1.352910 0.258543 2 6 0 -0.702085 -0.221980 0.785353 3 6 0 -1.154551 1.135139 0.375721 4 6 0 -2.566152 1.252272 -0.027258 5 6 0 -3.299169 0.164901 -0.335771 6 6 0 -2.716121 -1.170266 -0.258084 7 1 0 -1.028193 -2.338267 0.322883 8 1 0 -2.973279 2.258822 -0.083437 9 1 0 -4.339592 0.237341 -0.649536 10 1 0 -3.315221 -1.998459 -0.633667 11 6 0 0.334618 -0.422293 1.616578 12 1 0 0.888506 0.382852 2.077867 13 1 0 0.648622 -1.402132 1.943108 14 6 0 -0.327476 2.189769 0.320844 15 1 0 -0.639672 3.175425 0.014699 16 1 0 0.734686 2.139343 0.542904 17 8 0 2.558587 0.969718 -0.307612 18 16 0 2.459921 -0.436352 -0.348431 19 8 0 2.096544 -1.433532 -1.271236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473510 0.000000 3 C 2.512777 1.488051 0.000000 4 C 2.834632 2.511674 1.472661 0.000000 5 C 2.438058 2.855073 2.459058 1.347171 0.000000 6 C 1.346544 2.458526 2.855714 2.438127 1.458990 7 H 1.088467 2.190638 3.476105 3.921720 3.443401 8 H 3.920869 3.473830 2.186609 1.087222 2.134100 9 H 3.390551 3.937174 3.464344 2.135979 1.089117 10 H 2.135042 3.463810 3.937867 3.390588 2.183833 11 C 2.454664 1.343806 2.486553 3.731064 4.166638 12 H 3.458559 2.136912 2.763570 4.137887 4.838365 13 H 2.719794 2.134845 3.485094 4.611180 4.820159 14 C 3.727854 2.484478 1.341383 2.451886 3.655433 15 H 4.613214 3.484274 2.134995 2.722426 4.032246 16 H 4.148329 2.774695 2.146064 3.465185 4.576294 17 O 4.698376 3.639601 3.779114 5.140173 5.912853 18 S 4.096302 3.365963 4.007292 5.311875 5.790405 19 O 3.896430 3.678280 4.458717 5.522840 5.704717 6 7 8 9 10 6 C 0.000000 7 H 2.133272 0.000000 8 H 3.443150 5.008162 0.000000 9 H 2.184090 4.306358 2.504729 0.000000 10 H 1.088984 2.502191 4.306289 2.459347 0.000000 11 C 3.657983 2.683627 4.584824 5.236280 4.568286 12 H 4.567514 3.762737 4.806649 5.898551 5.540251 13 H 4.027469 2.512605 5.534224 5.855933 4.765232 14 C 4.163006 4.581933 2.677402 4.566255 5.232491 15 H 4.824012 5.535949 2.509085 4.771054 5.860718 16 H 4.848006 4.817171 3.762390 5.548677 5.908254 17 O 5.692498 4.919886 5.684503 6.945369 6.589234 18 S 5.228596 4.029253 6.070737 6.839437 5.989475 19 O 4.925194 3.622670 6.383373 6.678485 5.478397 11 12 13 14 15 11 C 0.000000 12 H 1.080665 0.000000 13 H 1.079493 1.806065 0.000000 14 C 2.990010 2.798337 4.060327 0.000000 15 H 4.056949 3.793476 5.131519 1.078290 0.000000 16 H 2.806208 2.337741 3.809202 1.086297 1.800369 17 O 3.253650 2.970537 3.786737 3.195753 3.898447 18 S 2.894541 3.004557 3.076473 3.887676 4.773288 19 O 3.530787 3.996886 3.525545 4.641002 5.512077 16 17 18 19 16 H 0.000000 17 O 2.327663 0.000000 18 S 3.225696 1.410118 0.000000 19 O 4.232162 2.630146 1.406407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7219914 0.5977847 0.5108413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6805435700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000436 -0.000034 -0.000156 Rot= 1.000000 0.000088 -0.000041 0.000014 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) = -0.135598220978E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421937 -0.000112693 0.000040233 2 6 0.000125512 0.000494797 0.000617962 3 6 0.001281861 -0.000407218 0.000039079 4 6 -0.000492024 -0.000884163 -0.000169490 5 6 -0.001304779 0.001273873 0.000207424 6 6 -0.000072644 -0.000775474 -0.000250253 7 1 0.000187721 -0.000420631 0.000182579 8 1 -0.000538936 0.000910894 -0.000206346 9 1 0.000375725 0.000145424 -0.000157111 10 1 0.000058337 -0.000168587 0.000042726 11 6 -0.000372037 -0.000025027 -0.000566505 12 1 0.000138896 0.000084749 0.000048860 13 1 0.000108642 0.000006056 0.000073002 14 6 0.000885708 -0.000812119 -0.000090076 15 1 -0.000511968 0.000980245 0.000026658 16 1 -0.000517053 -0.000179906 0.000247936 17 8 -0.000156090 -0.000686304 -0.000034651 18 16 0.000455872 0.000838381 0.000294085 19 8 -0.000074680 -0.000262298 -0.000346112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304779 RMS 0.000506021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt173 Step number 1 out of a maximum of 20 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22768 NET REACTION COORDINATE UP TO THIS POINT = 17.37121 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492136 -1.353417 0.256811 2 6 0 -0.705543 -0.222862 0.782037 3 6 0 -1.154401 1.133162 0.368726 4 6 0 -2.571051 1.253149 -0.024673 5 6 0 -3.311248 0.169037 -0.324801 6 6 0 -2.725459 -1.169060 -0.253675 7 1 0 -1.034874 -2.339542 0.319672 8 1 0 -2.979762 2.262665 -0.077093 9 1 0 -4.353025 0.243839 -0.631722 10 1 0 -3.328313 -1.996205 -0.624421 11 6 0 0.331489 -0.424859 1.611145 12 1 0 0.887618 0.379347 2.072464 13 1 0 0.643685 -1.404797 1.939384 14 6 0 -0.326662 2.185662 0.311806 15 1 0 -0.642911 3.176285 0.010263 16 1 0 0.733182 2.130483 0.533462 17 8 0 2.561627 0.969309 -0.302895 18 16 0 2.468655 -0.435829 -0.346328 19 8 0 2.107694 -1.431122 -1.274194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474023 0.000000 3 C 2.511905 1.486977 0.000000 4 C 2.835044 2.511874 1.475147 0.000000 5 C 2.442397 2.858037 2.462217 1.346576 0.000000 6 C 1.347467 2.459278 2.855842 2.437904 1.462433 7 H 1.088799 2.191477 3.475106 3.922478 3.448216 8 H 3.924355 3.476783 2.192367 1.090374 2.134132 9 H 3.394908 3.939625 3.467418 2.136035 1.088620 10 H 2.135718 3.464360 3.937661 3.389903 2.185941 11 C 2.453986 1.343004 2.485740 3.730462 4.167749 12 H 3.458655 2.136825 2.764200 4.138104 4.839586 13 H 2.719454 2.134676 3.484439 4.610502 4.821306 14 C 3.726450 2.483073 1.340204 2.453585 3.657841 15 H 4.615210 3.486224 2.136462 2.723491 4.034332 16 H 4.143203 2.769467 2.141204 3.463984 4.576166 17 O 4.705456 3.643178 3.779786 5.148044 5.927190 18 S 4.110184 3.375514 4.012426 5.324917 5.811506 19 O 3.912645 3.688127 4.462735 5.536901 5.729467 6 7 8 9 10 6 C 0.000000 7 H 2.134674 0.000000 8 H 3.445661 5.012017 0.000000 9 H 2.188189 4.311511 2.503822 0.000000 10 H 1.088602 2.503808 4.308019 2.463307 0.000000 11 C 3.657365 2.683442 4.586645 5.236628 4.567388 12 H 4.567583 3.763059 4.808753 5.898756 5.539902 13 H 4.026936 2.512922 5.535867 5.856253 4.764413 14 C 4.162709 4.580294 2.682556 4.568645 5.232059 15 H 4.825836 5.538385 2.510619 4.772456 5.862496 16 H 4.844457 4.811740 3.765129 5.548565 5.904743 17 O 5.703361 4.926550 5.694800 6.960376 6.602200 18 S 5.246430 4.042572 6.086017 6.861392 6.009738 19 O 4.946666 3.638869 6.399947 6.705158 5.503790 11 12 13 14 15 11 C 0.000000 12 H 1.081130 0.000000 13 H 1.079577 1.805653 0.000000 14 C 2.989358 2.799494 4.059800 0.000000 15 H 4.059620 3.797111 5.134506 1.082717 0.000000 16 H 2.802237 2.336420 3.805631 1.084180 1.805843 17 O 3.252809 2.965247 3.787175 3.193679 3.903571 18 S 2.898155 3.002457 3.081217 3.888335 4.780833 19 O 3.534494 3.995811 3.531444 4.639247 5.517595 16 17 18 19 16 H 0.000000 17 O 2.321859 0.000000 18 S 3.220536 1.408880 0.000000 19 O 4.223971 2.628982 1.407777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7280982 0.5947616 0.5086244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.5197839620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000539 -0.000038 0.000062 Rot= 1.000000 0.000006 -0.000076 0.000033 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) = -0.135621613560E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000999699 0.000308656 -0.000273447 2 6 -0.000255157 -0.000425879 -0.000550010 3 6 -0.001928505 -0.000475460 0.000036141 4 6 0.000100790 0.000725056 0.000308892 5 6 0.000658837 -0.001095538 -0.000163489 6 6 -0.000128434 0.000816516 0.000590703 7 1 0.000071082 -0.000169409 0.000023816 8 1 0.000471117 -0.000420906 -0.000104121 9 1 0.000339010 -0.000080296 0.000012760 10 1 0.000099740 -0.000146425 -0.000126774 11 6 0.000365609 0.000023958 0.000399217 12 1 0.000064502 -0.000023583 -0.000111397 13 1 0.000076076 -0.000000445 -0.000000382 14 6 -0.000208548 0.001813220 -0.000465637 15 1 0.000445198 -0.001019110 0.000379920 16 1 0.000586437 0.000309025 0.000149599 17 8 -0.000011984 0.000639779 0.000061945 18 16 -0.000012248 -0.001351211 -0.000691050 19 8 0.000266177 0.000572053 0.000523317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928505 RMS 0.000572756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt174 Step number 1 out of a maximum of 20 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22974 NET REACTION COORDINATE UP TO THIS POINT = 17.60095 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503366 -1.353892 0.260368 2 6 0 -0.710071 -0.225415 0.778791 3 6 0 -1.159757 1.132584 0.369136 4 6 0 -2.573621 1.255388 -0.024619 5 6 0 -3.315620 0.171026 -0.322024 6 6 0 -2.738095 -1.166402 -0.245112 7 1 0 -1.049013 -2.342022 0.323479 8 1 0 -2.976666 2.264521 -0.081731 9 1 0 -4.356383 0.248486 -0.628155 10 1 0 -3.345231 -1.993535 -0.610756 11 6 0 0.330868 -0.428548 1.603085 12 1 0 0.891408 0.374965 2.059512 13 1 0 0.643051 -1.409207 1.929423 14 6 0 -0.329071 2.184574 0.308779 15 1 0 -0.640226 3.171922 0.003715 16 1 0 0.732380 2.129746 0.530167 17 8 0 2.564338 0.970532 -0.299110 18 16 0 2.475918 -0.435584 -0.347221 19 8 0 2.124921 -1.431257 -1.275934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473615 0.000000 3 C 2.512461 1.488017 0.000000 4 C 2.834608 2.512183 1.472799 0.000000 5 C 2.439020 2.856195 2.459684 1.347165 0.000000 6 C 1.347301 2.459008 2.855484 2.437362 1.458822 7 H 1.089413 2.191397 3.476671 3.922622 3.445227 8 H 3.921805 3.475303 2.187629 1.088143 2.134327 9 H 3.390693 3.936962 3.463328 2.134560 1.087614 10 H 2.135524 3.464268 3.938160 3.390344 2.183933 11 C 2.454295 1.343234 2.486307 3.731102 4.166823 12 H 3.458441 2.136689 2.763808 4.138258 4.838636 13 H 2.719542 2.134539 3.485012 4.611434 4.820500 14 C 3.728546 2.484777 1.341777 2.452050 3.656743 15 H 4.614528 3.485329 2.135964 2.722485 4.033512 16 H 4.148143 2.772952 2.144865 3.464381 4.577021 17 O 4.718282 3.648824 3.787043 5.153166 5.934109 18 S 4.128820 3.385646 4.023736 5.334914 5.823274 19 O 3.940898 3.703124 4.479804 5.555191 5.751238 6 7 8 9 10 6 C 0.000000 7 H 2.135036 0.000000 8 H 3.443085 5.010018 0.000000 9 H 2.183457 4.307556 2.503316 0.000000 10 H 1.089246 2.503368 4.306593 2.459551 0.000000 11 C 3.657704 2.683812 4.585957 5.235182 4.567710 12 H 4.567319 3.763120 4.808050 5.897361 5.539786 13 H 4.027370 2.512425 5.535645 5.855211 4.764487 14 C 4.164040 4.583515 2.677433 4.565690 5.234439 15 H 4.825352 5.538315 2.507914 4.770279 5.863153 16 H 4.848696 4.817966 3.761597 5.547645 5.910166 17 O 5.717098 4.941350 5.694242 6.966061 6.618597 18 S 5.265971 4.063186 6.090298 6.872206 6.031785 19 O 4.978119 3.668988 6.411793 6.726697 5.539059 11 12 13 14 15 11 C 0.000000 12 H 1.080817 0.000000 13 H 1.079651 1.806066 0.000000 14 C 2.989842 2.798093 4.060391 0.000000 15 H 4.057634 3.794097 5.132435 1.079230 0.000000 16 H 2.803076 2.333119 3.806585 1.085679 1.802035 17 O 3.250255 2.952371 3.784291 3.196129 3.899622 18 S 2.899134 2.993331 3.080657 3.894038 4.779917 19 O 3.537343 3.988633 3.531393 4.648400 5.520217 16 17 18 19 16 H 0.000000 17 O 2.321109 0.000000 18 S 3.223454 1.409716 0.000000 19 O 4.228701 2.629803 1.406083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7318948 0.5917406 0.5062372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3779356628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000283 -0.000092 -0.000181 Rot= 1.000000 0.000057 -0.000047 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) = -0.135795129037E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254945 -0.000273575 -0.000139120 2 6 -0.000447953 0.000501031 0.000047383 3 6 0.001275327 0.000130855 -0.000033728 4 6 -0.000507058 -0.000447798 -0.000043622 5 6 -0.000431292 0.001273459 0.000190318 6 6 0.000688089 -0.001290714 0.000177704 7 1 -0.000094051 0.000067339 0.000101790 8 1 -0.000293704 0.000521787 -0.000189552 9 1 -0.000364547 0.000111084 -0.000298864 10 1 0.000175799 -0.000045629 0.000007169 11 6 0.000177274 -0.000150457 -0.000041317 12 1 0.000092254 0.000064205 0.000028107 13 1 0.000085939 0.000057152 0.000031492 14 6 0.000095754 -0.000859015 0.000137293 15 1 -0.000276492 0.000489973 0.000081335 16 1 -0.000151806 -0.000026746 0.000075149 17 8 -0.000103109 -0.000347854 -0.000018220 18 16 0.000464193 0.000652728 0.000370271 19 8 -0.000129673 -0.000427825 -0.000483588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290714 RMS 0.000418051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt175 Step number 1 out of a maximum of 20 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23199 NET REACTION COORDINATE UP TO THIS POINT = 17.83295 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516024 -1.355338 0.271939 2 6 0 -0.713318 -0.226985 0.776774 3 6 0 -1.157822 1.130756 0.364395 4 6 0 -2.572484 1.256130 -0.034034 5 6 0 -3.320589 0.174600 -0.323442 6 6 0 -2.747914 -1.167586 -0.236274 7 1 0 -1.071995 -2.344373 0.350299 8 1 0 -2.971564 2.267409 -0.101715 9 1 0 -4.360299 0.254076 -0.634480 10 1 0 -3.362860 -1.993401 -0.589057 11 6 0 0.334001 -0.433888 1.591958 12 1 0 0.903955 0.366966 2.040957 13 1 0 0.645177 -1.415984 1.914794 14 6 0 -0.329476 2.182289 0.316343 15 1 0 -0.641617 3.173232 0.014949 16 1 0 0.728787 2.127692 0.546521 17 8 0 2.565294 0.972120 -0.298264 18 16 0 2.480864 -0.433660 -0.346337 19 8 0 2.134628 -1.429103 -1.279035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473899 0.000000 3 C 2.513468 1.486976 0.000000 4 C 2.833636 2.512675 1.475036 0.000000 5 C 2.439599 2.858252 2.462704 1.346523 0.000000 6 C 1.345765 2.459792 2.858596 2.438458 1.461854 7 H 1.086964 2.189489 3.476216 3.919541 3.443156 8 H 3.922054 3.477559 2.190639 1.089279 2.133267 9 H 3.391417 3.939991 3.467301 2.135634 1.088145 10 H 2.135238 3.464938 3.941017 3.390015 2.184621 11 C 2.452369 1.343209 2.486072 3.734657 4.170736 12 H 3.457174 2.136939 2.764988 4.145097 4.845013 13 H 2.715408 2.134085 3.484311 4.614268 4.823583 14 C 3.731578 2.482726 1.339473 2.451860 3.658810 15 H 4.619370 3.485253 2.135483 2.721383 4.035243 16 H 4.152839 2.770774 2.141576 3.463388 4.579175 17 O 4.732796 3.652788 3.784954 5.152401 5.939721 18 S 4.148117 3.392181 4.023999 5.337532 5.833297 19 O 3.967143 3.712444 4.482630 5.560343 5.765797 6 7 8 9 10 6 C 0.000000 7 H 2.130164 0.000000 8 H 3.444896 5.008114 0.000000 9 H 2.186201 4.305190 2.503185 0.000000 10 H 1.088387 2.500726 4.306404 2.459288 0.000000 11 C 3.657724 2.677405 4.592634 5.240875 4.566803 12 H 4.569111 3.756868 4.818959 5.906190 5.540218 13 H 4.025154 2.501645 5.542067 5.860263 4.760992 14 C 4.168440 4.587281 2.676312 4.568326 5.239996 15 H 4.831387 5.544515 2.502554 4.771984 5.870612 16 H 4.853769 4.825006 3.759299 5.550135 5.917307 17 O 5.728208 4.964840 5.689745 6.970830 6.634899 18 S 5.281182 4.093767 6.089711 6.881680 6.053166 19 O 4.999497 3.711452 6.412759 6.740373 5.569280 11 12 13 14 15 11 C 0.000000 12 H 1.080654 0.000000 13 H 1.079615 1.806044 0.000000 14 C 2.985259 2.791244 4.056176 0.000000 15 H 4.055872 3.790597 5.130902 1.081775 0.000000 16 H 2.794724 2.316070 3.799579 1.084381 1.803810 17 O 3.244760 2.932271 3.779884 3.197177 3.902214 18 S 2.892405 2.970996 3.073666 3.896196 4.784358 19 O 3.532041 3.970235 3.524086 4.653944 5.528419 16 17 18 19 16 H 0.000000 17 O 2.328468 0.000000 18 S 3.229163 1.409134 0.000000 19 O 4.237904 2.629308 1.407377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7343219 0.5897837 0.5047280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2825143469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000321 -0.000114 0.000171 Rot= 1.000000 0.000045 -0.000038 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) = -0.135848333830E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587963 0.000304786 0.000317355 2 6 -0.000412493 -0.000236499 -0.000190587 3 6 -0.002519727 -0.001460335 0.000274860 4 6 0.000417594 0.000264995 -0.000006871 5 6 0.000419502 -0.000780015 -0.000426624 6 6 -0.001948374 0.001363779 0.000303810 7 1 0.000727537 -0.001138085 0.000038331 8 1 0.000099671 0.000086480 0.000001506 9 1 0.000009884 0.000077980 -0.000017162 10 1 0.000149061 -0.000345309 -0.000308988 11 6 0.000554172 -0.000165294 -0.000091031 12 1 0.000059346 0.000138250 0.000152725 13 1 -0.000003311 0.000029490 0.000252345 14 6 0.000844924 0.002367197 -0.000418865 15 1 0.000216426 -0.000531599 0.000260320 16 1 0.000549552 0.000151720 0.000057482 17 8 -0.000041781 0.000372492 0.000052153 18 16 0.000110978 -0.000877858 -0.000551737 19 8 0.000179076 0.000377824 0.000300977 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519727 RMS 0.000695510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt176 Step number 1 out of a maximum of 20 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24667 NET REACTION COORDINATE UP TO THIS POINT = 18.07961 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522025 -1.358418 0.278739 2 6 0 -0.714226 -0.229695 0.774886 3 6 0 -1.161039 1.129080 0.366073 4 6 0 -2.567808 1.256571 -0.046157 5 6 0 -3.321031 0.175962 -0.329384 6 6 0 -2.760165 -1.165409 -0.222968 7 1 0 -1.080197 -2.352338 0.361353 8 1 0 -2.959520 2.269437 -0.129067 9 1 0 -4.358448 0.260144 -0.647621 10 1 0 -3.378315 -1.994654 -0.566211 11 6 0 0.341879 -0.436845 1.579678 12 1 0 0.917596 0.364187 2.022654 13 1 0 0.651316 -1.418195 1.906465 14 6 0 -0.329843 2.183324 0.325534 15 1 0 -0.639773 3.174212 0.027907 16 1 0 0.727500 2.128413 0.564545 17 8 0 2.561974 0.973952 -0.296415 18 16 0 2.482827 -0.432835 -0.346079 19 8 0 2.141333 -1.428250 -1.280316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474014 0.000000 3 C 2.515071 1.487628 0.000000 4 C 2.835028 2.513735 1.471457 0.000000 5 C 2.441425 2.859965 2.461230 1.347322 0.000000 6 C 1.349797 2.461125 2.858120 2.436032 1.457797 7 H 1.090832 2.193298 3.482359 3.924700 3.448297 8 H 3.923522 3.479099 2.186346 1.089132 2.133882 9 H 3.394581 3.942565 3.464974 2.135654 1.088392 10 H 2.136480 3.465687 3.942483 3.390846 2.184249 11 C 2.452729 1.343861 2.486709 3.738620 4.175759 12 H 3.458375 2.138332 2.765872 4.150226 4.851131 13 H 2.715968 2.134880 3.485119 4.618428 4.829068 14 C 3.737302 2.484417 1.343117 2.450615 3.661369 15 H 4.624502 3.485700 2.137438 2.720322 4.038107 16 H 4.159332 2.771911 2.145843 3.462964 4.582769 17 O 4.738122 3.651019 3.784678 5.143653 5.936971 18 S 4.157637 3.393962 4.027965 5.334132 5.835725 19 O 3.981925 3.716801 4.489565 5.559445 5.771931 6 7 8 9 10 6 C 0.000000 7 H 2.138345 0.000000 8 H 3.441907 5.013299 0.000000 9 H 2.183356 4.311614 2.502630 0.000000 10 H 1.089757 2.503928 4.306849 2.459960 0.000000 11 C 3.661013 2.678756 4.598152 5.247831 4.568529 12 H 4.572571 3.759070 4.826169 5.914206 5.542671 13 H 4.029465 2.501626 5.547987 5.868383 4.762810 14 C 4.173887 4.597450 2.670071 4.568951 5.248227 15 H 4.836457 5.554090 2.494892 4.772492 5.879606 16 H 4.861404 4.835927 3.754344 5.552175 5.927563 17 O 5.736499 4.976171 5.673903 6.965997 6.646235 18 S 5.295355 4.108540 6.080173 6.882892 6.069656 19 O 5.021130 3.731926 6.404449 6.745230 5.594397 11 12 13 14 15 11 C 0.000000 12 H 1.081355 0.000000 13 H 1.079625 1.805905 0.000000 14 C 2.981505 2.783088 4.053759 0.000000 15 H 4.051095 3.781621 5.126997 1.080045 0.000000 16 H 2.785632 2.296675 3.792755 1.085410 1.803083 17 O 3.230928 2.907555 3.771693 3.195623 3.898398 18 S 2.879621 2.948913 3.065832 3.899547 4.785528 19 O 3.521433 3.952212 3.517930 4.661431 5.534316 16 17 18 19 16 H 0.000000 17 O 2.332237 0.000000 18 S 3.235800 1.409886 0.000000 19 O 4.248799 2.629748 1.407221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7353925 0.5890089 0.5039510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2317094345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000111 -0.000060 -0.000023 Rot= 1.000000 0.000047 -0.000007 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) = -0.135877792208E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002797160 0.000315824 -0.000331978 2 6 -0.000234157 -0.000274545 -0.000271998 3 6 0.002615556 0.000864442 -0.000072829 4 6 -0.001372544 0.000127527 -0.000194019 5 6 -0.000394715 0.001270743 0.000168846 6 6 0.003460222 -0.002470157 0.000876893 7 1 -0.000453907 0.000904837 -0.000167751 8 1 -0.000234512 0.000215099 -0.000109727 9 1 0.000015676 0.000137110 -0.000135345 10 1 0.000302608 0.000218396 0.000041474 11 6 0.000020916 0.000069826 0.000189904 12 1 -0.000187576 -0.000061149 -0.000021815 13 1 0.000094247 0.000013194 -0.000046574 14 6 -0.000925480 -0.001211943 0.000535177 15 1 -0.000058761 0.000025808 -0.000067575 16 1 -0.000092257 -0.000035055 -0.000152722 17 8 -0.000066312 -0.000247933 -0.000004971 18 16 0.000191817 -0.000115782 -0.000367713 19 8 0.000116340 0.000253757 0.000132722 ------------------------------------------------------------------- Cartesian Forces: Max 0.003460222 RMS 0.000867032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt177 Step number 1 out of a maximum of 20 Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23948 NET REACTION COORDINATE UP TO THIS POINT = 18.31909 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535587 -1.357973 0.295952 2 6 0 -0.717024 -0.230976 0.775822 3 6 0 -1.158642 1.128353 0.364465 4 6 0 -2.568606 1.258455 -0.054336 5 6 0 -3.319885 0.177451 -0.337657 6 6 0 -2.760524 -1.169426 -0.220251 7 1 0 -1.102805 -2.352422 0.396094 8 1 0 -2.956430 2.271353 -0.151149 9 1 0 -4.351342 0.263006 -0.670033 10 1 0 -3.384236 -1.997001 -0.553106 11 6 0 0.344652 -0.439315 1.573234 12 1 0 0.928585 0.361909 2.004699 13 1 0 0.658124 -1.420979 1.896173 14 6 0 -0.332121 2.183294 0.338541 15 1 0 -0.640706 3.175170 0.042664 16 1 0 0.723803 2.129880 0.586011 17 8 0 2.563893 0.974532 -0.297019 18 16 0 2.484878 -0.431882 -0.348675 19 8 0 2.145751 -1.427184 -1.282268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473242 0.000000 3 C 2.515670 1.487285 0.000000 4 C 2.834699 2.517126 1.476591 0.000000 5 C 2.437766 2.860338 2.463364 1.346573 0.000000 6 C 1.342567 2.459419 2.861417 2.441099 1.463129 7 H 1.089155 2.189419 3.481366 3.922995 3.442977 8 H 3.923097 3.483657 2.191882 1.088918 2.133380 9 H 3.389569 3.942434 3.465884 2.132639 1.087060 10 H 2.132314 3.463946 3.945003 3.392937 2.186047 11 C 2.451669 1.344033 2.485678 3.744125 4.178604 12 H 3.456871 2.137681 2.763027 4.156172 4.854910 13 H 2.716071 2.135960 3.485091 4.625541 4.834204 14 C 3.740416 2.483559 1.340414 2.451845 3.661609 15 H 4.627564 3.484993 2.135714 2.720295 4.038436 16 H 4.165825 2.772301 2.143768 3.465456 4.584382 17 O 4.753729 3.656317 3.783978 5.146072 5.937662 18 S 4.175803 3.399564 4.027175 5.336813 5.836667 19 O 4.005973 3.723188 4.490157 5.562880 5.774108 6 7 8 9 10 6 C 0.000000 7 H 2.127767 0.000000 8 H 3.447044 5.011456 0.000000 9 H 2.187434 4.304659 2.499696 0.000000 10 H 1.088435 2.496444 4.308530 2.461016 0.000000 11 C 3.659476 2.672222 4.606338 5.251463 4.566434 12 H 4.572189 3.752566 4.836011 5.919596 5.541413 13 H 4.028608 2.493731 5.557863 5.875030 4.761454 14 C 4.177334 4.601086 2.671057 4.567151 5.252172 15 H 4.841309 5.558123 2.493397 4.770478 5.885003 16 H 4.865801 4.843924 3.756000 5.551574 5.933357 17 O 5.740372 4.999371 5.672476 6.961745 6.654009 18 S 5.298557 4.136983 6.079007 6.878957 6.077655 19 O 5.026515 3.771748 6.402410 6.741202 5.606882 11 12 13 14 15 11 C 0.000000 12 H 1.081249 0.000000 13 H 1.079916 1.806548 0.000000 14 C 2.976670 2.771806 4.049393 0.000000 15 H 4.046983 3.771829 5.123186 1.080086 0.000000 16 H 2.778332 2.276035 3.785424 1.085850 1.802704 17 O 3.228288 2.889195 3.765703 3.201865 3.902262 18 S 2.876518 2.930959 3.058542 3.904727 4.788867 19 O 3.517632 3.935289 3.509353 4.669306 5.540889 16 17 18 19 16 H 0.000000 17 O 2.345315 0.000000 18 S 3.246174 1.409579 0.000000 19 O 4.262054 2.629411 1.406140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7334168 0.5880011 0.5032245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.1766595584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000054 -0.000014 0.000128 Rot= 1.000000 0.000070 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) = -0.135584650135E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004639885 -0.001351953 0.001289192 2 6 -0.000086089 0.000341947 0.000595071 3 6 -0.002904378 -0.000677425 0.000273867 4 6 0.002197875 -0.000674078 -0.000365262 5 6 0.000980083 -0.001133674 -0.000596616 6 6 -0.005884579 0.003074226 -0.000571898 7 1 0.000476002 -0.000395852 0.000103991 8 1 -0.000038910 0.000148656 0.000376631 9 1 -0.000649291 -0.000211253 0.000015516 10 1 0.000008041 -0.000247182 -0.000566630 11 6 0.000475770 -0.000085050 -0.000473918 12 1 -0.000184902 -0.000048874 0.000255596 13 1 -0.000280434 0.000196169 0.000224070 14 6 0.001234246 0.001009234 0.000007632 15 1 -0.000080146 0.000116691 -0.000047345 16 1 -0.000175472 0.000038173 -0.000194655 17 8 -0.000067419 -0.000038028 0.000038263 18 16 0.000443071 0.000379018 0.000153095 19 8 -0.000103355 -0.000440743 -0.000516598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005884579 RMS 0.001273930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt178 Step number 1 out of a maximum of 20 Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23846 NET REACTION COORDINATE UP TO THIS POINT = 18.55755 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534712 -1.360817 0.301847 2 6 0 -0.717896 -0.230500 0.779311 3 6 0 -1.162434 1.128292 0.368764 4 6 0 -2.561083 1.255584 -0.068612 5 6 0 -3.317207 0.176559 -0.348497 6 6 0 -2.770463 -1.166670 -0.209433 7 1 0 -1.110997 -2.354485 0.419873 8 1 0 -2.946534 2.270051 -0.177481 9 1 0 -4.347483 0.262897 -0.691834 10 1 0 -3.391678 -1.998527 -0.540583 11 6 0 0.348265 -0.438872 1.570474 12 1 0 0.934829 0.360456 1.999783 13 1 0 0.658084 -1.420101 1.895812 14 6 0 -0.334570 2.185674 0.351674 15 1 0 -0.645048 3.178903 0.060760 16 1 0 0.715956 2.134404 0.611705 17 8 0 2.563050 0.974132 -0.298011 18 16 0 2.485938 -0.432053 -0.350474 19 8 0 2.146745 -1.426152 -1.286680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474034 0.000000 3 C 2.517683 1.487440 0.000000 4 C 2.834824 2.514907 1.470958 0.000000 5 C 2.442082 2.862528 2.462378 1.346979 0.000000 6 C 1.351363 2.463140 2.861279 2.435361 1.456891 7 H 1.086665 2.189758 3.483532 3.920965 3.444407 8 H 3.925073 3.483537 2.187466 1.090673 2.132921 9 H 3.396399 3.947354 3.466743 2.136599 1.089404 10 H 2.136513 3.466576 3.946319 3.391442 2.184821 11 C 2.450510 1.343897 2.486428 3.744608 4.182929 12 H 3.456067 2.137822 2.765558 4.159437 4.860869 13 H 2.711565 2.134255 3.484317 4.623990 4.836236 14 C 3.744385 2.483487 1.343023 2.449300 3.663729 15 H 4.632351 3.485061 2.137186 2.717919 4.040049 16 H 4.168703 2.770703 2.144675 3.460367 4.584926 17 O 4.754310 3.657372 3.787821 5.136982 5.934315 18 S 4.177768 3.403174 4.032691 5.329164 5.834973 19 O 4.010088 3.728817 4.496259 5.553291 5.770931 6 7 8 9 10 6 C 0.000000 7 H 2.135593 0.000000 8 H 3.441376 5.011224 0.000000 9 H 2.182513 4.308296 2.501177 0.000000 10 H 1.089750 2.500137 4.307059 2.459772 0.000000 11 C 3.663908 2.668877 4.609697 5.259331 4.569054 12 H 4.576236 3.748657 4.842727 5.929346 5.544089 13 H 4.031279 2.486185 5.559589 5.880823 4.761424 14 C 4.181701 4.606575 2.666361 4.570498 5.258286 15 H 4.845039 5.564572 2.485882 4.772580 5.891636 16 H 4.870983 4.850225 3.749006 5.553392 5.939827 17 O 5.747803 5.009359 5.661223 6.958191 6.659904 18 S 5.309360 4.150557 6.069847 6.877145 6.085750 19 O 5.040508 3.793021 6.390127 6.736595 5.617686 11 12 13 14 15 11 C 0.000000 12 H 1.080411 0.000000 13 H 1.079187 1.804933 0.000000 14 C 2.973210 2.767500 4.046151 0.000000 15 H 4.044033 3.768217 5.120196 1.080524 0.000000 16 H 2.770592 2.263085 3.779787 1.083443 1.801902 17 O 3.223832 2.882284 3.764852 3.207199 3.909172 18 S 2.873975 2.925357 3.059917 3.911620 4.796998 19 O 3.517468 3.932117 3.513460 4.678291 5.551237 16 17 18 19 16 H 0.000000 17 O 2.363382 0.000000 18 S 3.262718 1.409274 0.000000 19 O 4.281190 2.629094 1.407042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7300457 0.5875141 0.5030661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.1098110524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000080 0.000024 0.000297 Rot= 1.000000 0.000046 0.000054 0.000007 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) = -0.135518847815E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005555156 0.002413518 0.000088617 2 6 -0.000526700 -0.000435316 -0.000702826 3 6 0.002272716 0.000334664 0.000091306 4 6 -0.001617328 0.001189506 -0.000593264 5 6 -0.000954229 0.000889627 -0.000344205 6 6 0.005382597 -0.002907130 0.000996879 7 1 0.000604181 -0.000972405 -0.000622591 8 1 0.000099695 -0.000315959 0.000123768 9 1 0.000372694 0.000230445 0.000242190 10 1 0.000132220 0.000301874 0.000217517 11 6 0.000175757 -0.000115398 0.000095358 12 1 0.000006291 0.000303641 0.000349897 13 1 0.000120555 -0.000213414 0.000158073 14 6 -0.001632152 -0.000368027 0.000704181 15 1 0.000091606 -0.000147997 -0.000328001 16 1 0.000798988 -0.000129355 -0.000160590 17 8 -0.000037906 0.000374395 0.000079519 18 16 0.000169714 -0.000537714 -0.000408737 19 8 0.000096456 0.000105045 0.000012908 ------------------------------------------------------------------- Cartesian Forces: Max 0.005555156 RMS 0.001290384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt179 Step number 1 out of a maximum of 20 Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22981 NET REACTION COORDINATE UP TO THIS POINT = 18.78736 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545914 -1.359330 0.319050 2 6 0 -0.719681 -0.231564 0.782237 3 6 0 -1.160396 1.127088 0.369108 4 6 0 -2.559747 1.256913 -0.078990 5 6 0 -3.314592 0.176902 -0.358317 6 6 0 -2.766939 -1.170534 -0.207648 7 1 0 -1.119058 -2.359757 0.439292 8 1 0 -2.936348 2.269957 -0.205603 9 1 0 -4.337052 0.263968 -0.718203 10 1 0 -3.396941 -1.999207 -0.525671 11 6 0 0.349970 -0.439688 1.569490 12 1 0 0.940122 0.361444 1.993414 13 1 0 0.659242 -1.419837 1.899743 14 6 0 -0.338231 2.187419 0.365315 15 1 0 -0.649284 3.180848 0.076180 16 1 0 0.713396 2.138241 0.633287 17 8 0 2.564165 0.974501 -0.298557 18 16 0 2.487008 -0.432199 -0.353756 19 8 0 2.147127 -1.424824 -1.291521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472772 0.000000 3 C 2.516625 1.486890 0.000000 4 C 2.833906 2.518555 1.475069 0.000000 5 C 2.438658 2.863786 2.464256 1.346937 0.000000 6 C 1.343114 2.460244 2.862288 2.439669 1.462262 7 H 1.094312 2.192331 3.487796 3.927404 3.448360 8 H 3.921771 3.485261 2.188708 1.088171 2.132433 9 H 3.391378 3.947435 3.466751 2.133857 1.087439 10 H 2.132909 3.464521 3.946706 3.391569 2.184088 11 C 2.450248 1.344335 2.485339 3.749986 4.186363 12 H 3.456144 2.138587 2.763469 4.164830 4.864903 13 H 2.713847 2.135941 3.484359 4.630580 4.841463 14 C 3.747007 2.484111 1.341742 2.449159 3.663952 15 H 4.634236 3.485402 2.136580 2.715782 4.039350 16 H 4.175671 2.773423 2.145535 3.463747 4.588553 17 O 4.766649 3.661469 3.787006 5.136384 5.932918 18 S 4.192457 3.407872 4.032055 5.329009 5.833488 19 O 4.029488 3.734023 4.495515 5.551271 5.767735 6 7 8 9 10 6 C 0.000000 7 H 2.132673 0.000000 8 H 3.444660 5.015245 0.000000 9 H 2.187172 4.310361 2.499745 0.000000 10 H 1.088458 2.499980 4.305851 2.458219 0.000000 11 C 3.661622 2.668718 4.614436 5.262779 4.567400 12 H 4.575361 3.749727 4.848207 5.933880 5.543337 13 H 4.030132 2.485703 5.565549 5.886578 4.761400 14 C 4.183629 4.614322 2.661385 4.567739 5.260931 15 H 4.847633 5.572328 2.477859 4.768529 5.894474 16 H 4.875233 4.860813 3.747228 5.553958 5.946136 17 O 5.747182 5.022730 5.651769 6.950378 6.665531 18 S 5.307584 4.165107 6.061055 6.869153 6.091463 19 O 5.038600 3.812843 6.377487 6.724975 5.626112 11 12 13 14 15 11 C 0.000000 12 H 1.081574 0.000000 13 H 1.079541 1.805721 0.000000 14 C 2.970749 2.760267 4.044962 0.000000 15 H 4.041876 3.761786 5.118977 1.080396 0.000000 16 H 2.766635 2.249079 3.777137 1.086346 1.803966 17 O 3.223691 2.875150 3.767507 3.214934 3.915948 18 S 2.875041 2.920948 3.065031 3.919367 4.803674 19 O 3.519325 3.929175 3.521078 4.687260 5.559023 16 17 18 19 16 H 0.000000 17 O 2.376546 0.000000 18 S 3.275228 1.409895 0.000000 19 O 4.296033 2.629954 1.407205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7247334 0.5869794 0.5029041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0235827981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000079 0.000014 0.000170 Rot= 1.000000 0.000078 0.000065 0.000012 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) = -0.135445696686E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004879488 -0.003221109 0.001159835 2 6 0.000009569 0.000189957 0.000661147 3 6 -0.001246318 0.000215601 0.000055321 4 6 0.001349492 -0.001016170 -0.000722632 5 6 0.001360351 -0.000732302 -0.000785379 6 6 -0.005227888 0.002362609 -0.000253543 7 1 -0.000719673 0.001935578 -0.000165660 8 1 -0.000452993 0.000608902 0.000477104 9 1 -0.000515590 -0.000136130 0.000345257 10 1 0.000151444 -0.000411696 -0.000613159 11 6 0.000104142 0.000154249 0.000228409 12 1 -0.000168990 -0.000128203 -0.000003531 13 1 -0.000054736 -0.000004282 -0.000008339 14 6 0.000782679 0.000346698 0.000656514 15 1 0.000127573 -0.000106578 -0.000291221 16 1 -0.000557618 -0.000023056 -0.000442267 17 8 -0.000106065 -0.000277530 0.000042156 18 16 0.000153842 -0.000026504 -0.000458501 19 8 0.000131291 0.000269967 0.000118489 ------------------------------------------------------------------- Cartesian Forces: Max 0.005227888 RMS 0.001223866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt180 Step number 1 out of a maximum of 20 Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23010 NET REACTION COORDINATE UP TO THIS POINT = 19.01746 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546154 -1.362480 0.326500 2 6 0 -0.721367 -0.231625 0.788304 3 6 0 -1.160833 1.127054 0.372244 4 6 0 -2.552950 1.255092 -0.091847 5 6 0 -3.309107 0.175984 -0.370586 6 6 0 -2.773640 -1.169131 -0.200643 7 1 0 -1.133502 -2.357482 0.467205 8 1 0 -2.929830 2.270185 -0.226744 9 1 0 -4.329831 0.265134 -0.740492 10 1 0 -3.398740 -2.002831 -0.519808 11 6 0 0.348475 -0.438859 1.575686 12 1 0 0.941830 0.362669 1.993213 13 1 0 0.658038 -1.418375 1.907990 14 6 0 -0.339029 2.188238 0.379074 15 1 0 -0.647112 3.180202 0.086794 16 1 0 0.706883 2.141160 0.659822 17 8 0 2.562586 0.974329 -0.300800 18 16 0 2.486650 -0.431750 -0.358562 19 8 0 2.149127 -1.423664 -1.295781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473896 0.000000 3 C 2.519592 1.487362 0.000000 4 C 2.835549 2.517874 1.473012 0.000000 5 C 2.441476 2.864536 2.464024 1.346828 0.000000 6 C 1.349809 2.463484 2.863880 2.436678 1.457717 7 H 1.086328 2.189115 3.485936 3.921487 3.442906 8 H 3.926436 3.488078 2.189723 1.091169 2.133125 9 H 3.396536 3.950316 3.467512 2.134963 1.089337 10 H 2.135032 3.466504 3.949704 3.393019 2.185757 11 C 2.450135 1.344425 2.485631 3.750787 4.188545 12 H 3.456029 2.138040 2.762791 4.166219 4.867531 13 H 2.713429 2.136546 3.485113 4.632193 4.844804 14 C 3.750669 2.483826 1.342207 2.448259 3.665041 15 H 4.636992 3.483991 2.135605 2.714807 4.039893 16 H 4.178849 2.772457 2.144639 3.460727 4.588228 17 O 4.768220 3.663990 3.786840 5.127494 5.926129 18 S 4.195126 3.412730 4.033370 5.321104 5.827546 19 O 4.036167 3.742206 4.499367 5.543891 5.762567 6 7 8 9 10 6 C 0.000000 7 H 2.132663 0.000000 8 H 3.442960 5.012351 0.000000 9 H 2.184098 4.307339 2.498834 0.000000 10 H 1.089804 2.496253 4.308647 2.461564 0.000000 11 C 3.665548 2.665726 4.618978 5.267526 4.569324 12 H 4.578660 3.746321 4.853512 5.939113 5.545395 13 H 4.035451 2.483424 5.570939 5.893004 4.763742 14 C 4.187521 4.615466 2.661950 4.569274 5.266392 15 H 4.849890 5.572003 2.477344 4.769113 5.899428 16 H 4.879802 4.864349 3.745441 5.554174 5.951498 17 O 5.751500 5.035062 5.643701 6.942744 6.666997 18 S 5.314068 4.182802 6.054427 6.862648 6.093613 19 O 5.049530 3.841326 6.370492 6.718429 5.631732 11 12 13 14 15 11 C 0.000000 12 H 1.081132 0.000000 13 H 1.079679 1.805524 0.000000 14 C 2.967521 2.752952 4.042201 0.000000 15 H 4.038018 3.754685 5.115377 1.079043 0.000000 16 H 2.761116 2.235209 3.772346 1.083960 1.800353 17 O 3.228093 2.874626 3.772411 3.217946 3.913856 18 S 2.883255 2.923767 3.074819 3.923380 4.802604 19 O 3.529520 3.932688 3.533770 4.694881 5.561120 16 17 18 19 16 H 0.000000 17 O 2.393308 0.000000 18 S 3.290067 1.409312 0.000000 19 O 4.314212 2.628936 1.405772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7184264 0.5866194 0.5031153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9460623829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000063 0.000044 0.000396 Rot= 1.000000 0.000076 0.000073 0.000017 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) = -0.135578977061E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003853523 0.002319387 0.000353155 2 6 -0.000244223 -0.000462448 -0.000017254 3 6 0.000031163 -0.000282501 0.000136559 4 6 -0.000117182 0.000911871 -0.000748461 5 6 -0.000669265 0.000562649 -0.000687442 6 6 0.003328565 -0.001845639 0.000668012 7 1 0.000852469 -0.001239302 -0.000487797 8 1 0.000199376 -0.000600892 0.000405176 9 1 0.000205694 -0.000013689 0.000486717 10 1 0.000069532 0.000386228 0.000080066 11 6 0.000142884 0.000009405 -0.000058251 12 1 -0.000129406 0.000005302 0.000291415 13 1 -0.000123130 0.000080967 -0.000043253 14 6 -0.000265805 -0.000213807 0.000586423 15 1 -0.000137892 0.000590803 -0.000490003 16 1 0.000537189 -0.000190578 -0.000188211 17 8 -0.000068974 0.000161299 0.000125686 18 16 0.000410793 0.000509089 0.000321659 19 8 -0.000168265 -0.000688143 -0.000734198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003853523 RMS 0.000888560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt181 Step number 1 out of a maximum of 20 Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22656 NET REACTION COORDINATE UP TO THIS POINT = 19.24402 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553516 -1.360336 0.341194 2 6 0 -0.725341 -0.230709 0.797500 3 6 0 -1.161265 1.126415 0.375274 4 6 0 -2.548592 1.253762 -0.101842 5 6 0 -3.304951 0.174848 -0.380657 6 6 0 -2.769694 -1.171550 -0.201354 7 1 0 -1.137135 -2.359053 0.483311 8 1 0 -2.921570 2.267603 -0.242858 9 1 0 -4.322954 0.262855 -0.756264 10 1 0 -3.396271 -2.003022 -0.519581 11 6 0 0.344339 -0.437858 1.584567 12 1 0 0.938499 0.362422 2.002176 13 1 0 0.649824 -1.416803 1.920214 14 6 0 -0.339470 2.188460 0.387075 15 1 0 -0.647797 3.180846 0.091166 16 1 0 0.705409 2.142027 0.674531 17 8 0 2.563482 0.973652 -0.301760 18 16 0 2.487539 -0.432355 -0.362417 19 8 0 2.149350 -1.420608 -1.305948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473142 0.000000 3 C 2.517727 1.486637 0.000000 4 C 2.831954 2.517283 1.472594 0.000000 5 C 2.438315 2.864772 2.464204 1.346800 0.000000 6 C 1.345022 2.462168 2.863597 2.437402 1.459945 7 H 1.091332 2.190465 3.487225 3.922632 3.444782 8 H 3.921049 3.485302 2.187024 1.089437 2.132039 9 H 3.392484 3.949760 3.467332 2.135070 1.088649 10 H 2.133008 3.465496 3.948340 3.391121 2.184206 11 C 2.449244 1.344099 2.485193 3.751614 4.189849 12 H 3.454982 2.138086 2.763966 4.169075 4.870313 13 H 2.711310 2.135037 3.483509 4.631467 4.844337 14 C 3.750995 2.483892 1.342917 2.448045 3.665804 15 H 4.637367 3.484771 2.136599 2.713656 4.039691 16 H 4.180957 2.773453 2.146041 3.461256 4.589793 17 O 4.776041 3.670860 3.788859 5.123645 5.923075 18 S 4.205514 3.421793 4.035805 5.317284 5.824257 19 O 4.053139 3.755556 4.502667 5.538302 5.757695 6 7 8 9 10 6 C 0.000000 7 H 2.131707 0.000000 8 H 3.442755 5.011734 0.000000 9 H 2.185878 4.308177 2.499295 0.000000 10 H 1.088675 2.497248 4.305827 2.459463 0.000000 11 C 3.664016 2.664305 4.617918 5.268217 4.568297 12 H 4.578134 3.744547 4.854898 5.941532 5.544801 13 H 4.031662 2.479062 5.568535 5.891800 4.761002 14 C 4.188305 4.617943 2.659008 4.569827 5.266363 15 H 4.850914 5.575277 2.472980 4.768605 5.899119 16 H 4.880912 4.867366 3.743307 5.555438 5.952404 17 O 5.749325 5.041610 5.635919 6.937925 6.665335 18 S 5.311389 4.191144 6.046696 6.857204 6.091873 19 O 5.047688 3.857864 6.359819 6.710210 5.631296 11 12 13 14 15 11 C 0.000000 12 H 1.080681 0.000000 13 H 1.079033 1.804354 0.000000 14 C 2.966332 2.752485 4.040685 0.000000 15 H 4.038515 3.756569 5.115429 1.080490 0.000000 16 H 2.759410 2.232481 3.770953 1.084693 1.802949 17 O 3.236539 2.884839 3.783323 3.221395 3.916428 18 S 2.895528 2.936409 3.091398 3.927135 4.805340 19 O 3.546680 3.948296 3.557627 4.699566 5.563213 16 17 18 19 16 H 0.000000 17 O 2.402224 0.000000 18 S 3.298287 1.409362 0.000000 19 O 4.324307 2.629141 1.407575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7110986 0.5859530 0.5033698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8470049661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000009 -0.000046 0.000282 Rot= 1.000000 0.000064 0.000081 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) = -0.135904515099E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002417778 -0.001498872 0.000906476 2 6 -0.000333117 -0.000128070 0.000297979 3 6 0.000918016 0.000683917 0.000002031 4 6 -0.000352816 0.000316490 -0.000464937 5 6 0.000116590 -0.000162377 -0.000650194 6 6 -0.002348173 0.000735157 -0.000368144 7 1 -0.000148886 0.000674229 -0.000194706 8 1 -0.000239231 0.000216149 0.000209893 9 1 0.000054266 -0.000028262 0.000326992 10 1 -0.000044368 -0.000261605 -0.000277100 11 6 0.000030758 -0.000008286 0.000400177 12 1 0.000113388 0.000172840 0.000105608 13 1 0.000119799 -0.000243864 0.000032877 14 6 -0.000611440 -0.000254117 0.000410873 15 1 0.000187445 -0.000082749 -0.000300316 16 1 0.000015166 -0.000132367 -0.000234763 17 8 -0.000079784 0.000159785 0.000159411 18 16 -0.000043747 -0.000658731 -0.000786453 19 8 0.000228355 0.000500732 0.000424298 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417778 RMS 0.000609161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt182 Step number 1 out of a maximum of 20 Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21992 NET REACTION COORDINATE UP TO THIS POINT = 19.46393 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552534 -1.361679 0.348999 2 6 0 -0.728018 -0.230010 0.808229 3 6 0 -1.159204 1.126416 0.376831 4 6 0 -2.545070 1.253603 -0.110286 5 6 0 -3.298857 0.173324 -0.391797 6 6 0 -2.768423 -1.171766 -0.201594 7 1 0 -1.140050 -2.357746 0.499073 8 1 0 -2.918239 2.267097 -0.253680 9 1 0 -4.313673 0.260160 -0.773958 10 1 0 -3.390774 -2.005054 -0.525637 11 6 0 0.335798 -0.436021 1.603369 12 1 0 0.931585 0.365039 2.018251 13 1 0 0.639729 -1.414483 1.943750 14 6 0 -0.339287 2.187758 0.396072 15 1 0 -0.639966 3.178240 0.091432 16 1 0 0.703252 2.139849 0.691747 17 8 0 2.564143 0.973538 -0.304086 18 16 0 2.485434 -0.432323 -0.369684 19 8 0 2.150485 -1.419266 -1.312565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473565 0.000000 3 C 2.519147 1.487252 0.000000 4 C 2.834743 2.519217 1.474478 0.000000 5 C 2.440217 2.865651 2.465216 1.347013 0.000000 6 C 1.348186 2.463716 2.864577 2.437342 1.458357 7 H 1.088492 2.189203 3.486359 3.922658 3.443895 8 H 3.923823 3.487157 2.189270 1.089489 2.132564 9 H 3.393417 3.949747 3.467764 2.134325 1.087860 10 H 2.134958 3.467023 3.949742 3.392135 2.184421 11 C 2.448691 1.344021 2.486088 3.753777 4.190788 12 H 3.455258 2.138345 2.765023 4.172211 4.872548 13 H 2.711464 2.136145 3.485335 4.634727 4.846480 14 C 3.751358 2.483261 1.341298 2.448371 3.665752 15 H 4.637886 3.483923 2.135660 2.715573 4.041377 16 H 4.179324 2.770981 2.143586 3.461255 4.588918 17 O 4.777738 3.677512 3.788183 5.120552 5.918007 18 S 4.205400 3.428510 4.033651 5.311836 5.815954 19 O 4.059120 3.768006 4.504287 5.535155 5.751477 6 7 8 9 10 6 C 0.000000 7 H 2.132857 0.000000 8 H 3.442519 5.011763 0.000000 9 H 2.183074 4.306498 2.499144 0.000000 10 H 1.089355 2.498035 4.306800 2.458577 0.000000 11 C 3.665433 2.662823 4.619982 5.268200 4.569669 12 H 4.580343 3.743412 4.858049 5.943077 5.547207 13 H 4.034465 2.478800 5.571523 5.892924 4.763570 14 C 4.188592 4.616648 2.660727 4.569502 5.266953 15 H 4.851674 5.573455 2.477864 4.770766 5.900361 16 H 4.880305 4.864489 3.745026 5.554373 5.951748 17 O 5.748834 5.046143 5.633147 6.930659 6.661992 18 S 5.308299 4.195966 6.041523 6.846227 6.085033 19 O 5.048877 3.871743 6.356294 6.700441 5.627428 11 12 13 14 15 11 C 0.000000 12 H 1.081104 0.000000 13 H 1.079640 1.804835 0.000000 14 C 2.966061 2.751160 4.041029 0.000000 15 H 4.037443 3.754531 5.114861 1.079013 0.000000 16 H 2.757024 2.227487 3.768929 1.084715 1.800797 17 O 3.254345 2.903233 3.802470 3.224043 3.909407 18 S 2.917857 2.958456 3.118211 3.928136 4.797595 19 O 3.572469 3.970364 3.589706 4.704150 5.558317 16 17 18 19 16 H 0.000000 17 O 2.411406 0.000000 18 S 3.304372 1.409590 0.000000 19 O 4.333480 2.629383 1.405444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7011969 0.5855880 0.5039738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.7132740253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000048 -0.000047 0.000431 Rot= 1.000000 0.000065 0.000106 0.000006 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) = -0.136053773063E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001582276 0.000728394 -0.000072857 2 6 -0.000467339 -0.000313073 -0.000113314 3 6 -0.001591816 -0.000807256 0.000352265 4 6 0.000696726 -0.000177227 -0.000168068 5 6 0.000106396 0.000646441 -0.000084781 6 6 0.001703626 -0.000982059 0.000211217 7 1 0.000238206 -0.000431724 -0.000198883 8 1 -0.000030619 0.000089373 0.000096617 9 1 -0.000407575 0.000113537 0.000089102 10 1 0.000045538 0.000065874 0.000117284 11 6 0.000380464 0.000070655 0.000254398 12 1 -0.000083133 -0.000018550 0.000125263 13 1 -0.000075232 0.000085097 -0.000058683 14 6 0.001075476 0.000338366 -0.000112905 15 1 -0.000225225 0.000611490 -0.000271016 16 1 0.000137498 -0.000016685 -0.000039987 17 8 -0.000149316 -0.000421456 0.000158803 18 16 0.000445834 0.001183887 0.000514321 19 8 -0.000217234 -0.000765086 -0.000798776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703626 RMS 0.000554035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt183 Step number 1 out of a maximum of 20 Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24160 NET REACTION COORDINATE UP TO THIS POINT = 19.70553 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556683 -1.361882 0.359228 2 6 0 -0.733177 -0.230246 0.820116 3 6 0 -1.159762 1.124997 0.381865 4 6 0 -2.538756 1.252299 -0.117304 5 6 0 -3.294052 0.173660 -0.399591 6 6 0 -2.764066 -1.173170 -0.205355 7 1 0 -1.145170 -2.358914 0.513335 8 1 0 -2.910524 2.266126 -0.263700 9 1 0 -4.309230 0.261434 -0.783167 10 1 0 -3.384728 -2.005971 -0.532784 11 6 0 0.328343 -0.433853 1.619915 12 1 0 0.922634 0.368422 2.034404 13 1 0 0.628255 -1.410557 1.967566 14 6 0 -0.333412 2.184611 0.396318 15 1 0 -0.633781 3.174553 0.082946 16 1 0 0.706017 2.138694 0.700124 17 8 0 2.559874 0.972968 -0.304978 18 16 0 2.484923 -0.432142 -0.373686 19 8 0 2.152650 -1.415194 -1.324454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473492 0.000000 3 C 2.518457 1.486849 0.000000 4 C 2.832930 2.517302 1.472073 0.000000 5 C 2.439703 2.865119 2.463922 1.346707 0.000000 6 C 1.346158 2.462764 2.863597 2.437502 1.460330 7 H 1.089571 2.189768 3.486421 3.921816 3.444570 8 H 3.922164 3.485308 2.187258 1.089720 2.131660 9 H 3.393632 3.949737 3.467303 2.135360 1.088770 10 H 2.133608 3.466159 3.948419 3.391845 2.185579 11 C 2.450284 1.344604 2.485405 3.752505 4.191566 12 H 3.456468 2.138833 2.763994 4.170408 4.872649 13 H 2.713499 2.136183 3.484321 4.633297 4.847440 14 C 3.751717 2.484139 1.343817 2.448787 3.666440 15 H 4.637599 3.485104 2.136981 2.713686 4.039213 16 H 4.182111 2.774446 2.147092 3.461566 4.590347 17 O 4.778989 3.682084 3.785573 5.109724 5.909002 18 S 4.211431 3.438326 4.034757 5.304754 5.810699 19 O 4.073914 3.785667 4.509564 5.530101 5.748600 6 7 8 9 10 6 C 0.000000 7 H 2.131509 0.000000 8 H 3.442907 5.011113 0.000000 9 H 2.186203 4.307948 2.499002 0.000000 10 H 1.089031 2.496908 4.306749 2.461406 0.000000 11 C 3.666223 2.664887 4.618241 5.269280 4.570838 12 H 4.580915 3.745374 4.855478 5.943278 5.548113 13 H 4.035565 2.481775 5.569516 5.894137 4.765533 14 C 4.188649 4.616954 2.661537 4.571315 5.266378 15 H 4.850147 5.573689 2.475675 4.769207 5.897852 16 H 4.881579 4.867265 3.744939 5.556704 5.952521 17 O 5.741096 5.049597 5.621319 6.922394 6.653140 18 S 5.303710 4.204382 6.033539 6.841727 6.079066 19 O 5.048273 3.891490 6.349256 6.697758 5.624795 11 12 13 14 15 11 C 0.000000 12 H 1.081031 0.000000 13 H 1.079241 1.804409 0.000000 14 C 2.965040 2.749458 4.039661 0.000000 15 H 4.038384 3.755661 5.115444 1.080929 0.000000 16 H 2.758016 2.227350 3.769568 1.083891 1.802490 17 O 3.265593 2.918689 3.817958 3.214187 3.898319 18 S 2.936883 2.980024 3.144196 3.922157 4.789893 19 O 3.600060 3.997018 3.627836 4.701080 5.550743 16 17 18 19 16 H 0.000000 17 O 2.409551 0.000000 18 S 3.305566 1.408785 0.000000 19 O 4.338408 2.628399 1.407393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6931165 0.5852509 0.5047877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6173123093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000023 -0.000006 0.000318 Rot= 1.000000 0.000119 0.000086 0.000018 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) = -0.136203974820E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000991334 -0.000182943 0.000345553 2 6 0.000382463 -0.000301236 0.000630196 3 6 0.002132211 0.001198398 -0.000188820 4 6 -0.000836466 0.000565466 0.000074915 5 6 0.000072952 -0.000727488 -0.000293376 6 6 -0.001197816 0.000595813 -0.000187865 7 1 0.000094386 -0.000023693 -0.000043479 8 1 -0.000030885 0.000140345 -0.000018817 9 1 0.000238101 -0.000030155 0.000089163 10 1 -0.000035932 -0.000007026 -0.000079539 11 6 -0.000638524 0.000137148 0.000121287 12 1 -0.000008326 -0.000051756 -0.000038948 13 1 0.000108221 -0.000061097 -0.000181961 14 6 -0.001751697 -0.000775175 0.000038349 15 1 0.000211587 -0.000234661 -0.000087152 16 1 0.000207292 -0.000237448 -0.000133739 17 8 -0.000051402 0.000471082 0.000281907 18 16 -0.000096388 -0.000916239 -0.000796331 19 8 0.000208890 0.000440665 0.000468658 ------------------------------------------------------------------- Cartesian Forces: Max 0.002132211 RMS 0.000561923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt184 Step number 1 out of a maximum of 20 Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24033 NET REACTION COORDINATE UP TO THIS POINT = 19.94586 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556082 -1.361932 0.364554 2 6 0 -0.736310 -0.229588 0.831105 3 6 0 -1.157053 1.124781 0.381620 4 6 0 -2.538300 1.252747 -0.119982 5 6 0 -3.289241 0.171761 -0.406739 6 6 0 -2.761695 -1.173182 -0.207158 7 1 0 -1.144708 -2.358380 0.521473 8 1 0 -2.909006 2.265886 -0.267534 9 1 0 -4.300711 0.258007 -0.796420 10 1 0 -3.378908 -2.006249 -0.540922 11 6 0 0.315346 -0.432098 1.642163 12 1 0 0.908821 0.369450 2.057604 13 1 0 0.613339 -1.408212 1.993225 14 6 0 -0.333281 2.182465 0.397316 15 1 0 -0.624272 3.170613 0.074349 16 1 0 0.706132 2.132293 0.705315 17 8 0 2.562954 0.973024 -0.304003 18 16 0 2.484725 -0.432256 -0.381490 19 8 0 2.153930 -1.413271 -1.332388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473737 0.000000 3 C 2.518582 1.487742 0.000000 4 C 2.834797 2.519732 1.475067 0.000000 5 C 2.439457 2.865449 2.464951 1.347097 0.000000 6 C 1.347585 2.463848 2.863943 2.437752 1.458427 7 H 1.089385 2.189616 3.485989 3.923493 3.444156 8 H 3.923137 3.486403 2.189260 1.088874 2.132913 9 H 3.391910 3.948613 3.467227 2.133815 1.087364 10 H 2.134883 3.467321 3.948554 3.391883 2.183982 11 C 2.449310 1.343430 2.486121 3.753286 4.189951 12 H 3.455409 2.137663 2.765372 4.171899 4.871939 13 H 2.713134 2.135704 3.485342 4.634563 4.846264 14 C 3.749542 2.483667 1.340724 2.448281 3.664305 15 H 4.636427 3.485197 2.136282 2.716520 4.040621 16 H 4.176522 2.770369 2.142736 3.461366 4.587304 17 O 4.781783 3.690514 3.785705 5.112231 5.907687 18 S 4.212956 3.447684 4.033515 5.304564 5.805528 19 O 4.080004 3.799381 4.510226 5.531239 5.744324 6 7 8 9 10 6 C 0.000000 7 H 2.133130 0.000000 8 H 3.442751 5.011897 0.000000 9 H 2.182682 4.306121 2.499628 0.000000 10 H 1.089198 2.498865 4.306587 2.458019 0.000000 11 C 3.665703 2.664257 4.617630 5.266015 4.570703 12 H 4.580562 3.744027 4.855774 5.941136 5.548054 13 H 4.035812 2.481854 5.569285 5.891205 4.766297 14 C 4.186042 4.614445 2.661455 4.568265 5.263218 15 H 4.849369 5.571404 2.481013 4.770505 5.896311 16 H 4.876945 4.860612 3.746132 5.553074 5.947116 17 O 5.741730 5.052369 5.622737 6.918354 6.651160 18 S 5.301347 4.206909 6.032022 6.833064 6.073308 19 O 5.048481 3.900135 6.348499 6.689008 5.620529 11 12 13 14 15 11 C 0.000000 12 H 1.080409 0.000000 13 H 1.079279 1.803202 0.000000 14 C 2.967541 2.754341 4.041779 0.000000 15 H 4.039857 3.759014 5.116581 1.079546 0.000000 16 H 2.757988 2.231005 3.768620 1.085247 1.801722 17 O 3.288415 2.945785 3.840383 3.216018 3.889853 18 S 2.966712 3.012538 3.177081 3.922303 4.780619 19 O 3.631948 4.027460 3.665125 4.701852 5.541598 16 17 18 19 16 H 0.000000 17 O 2.410481 0.000000 18 S 3.304762 1.409587 0.000000 19 O 4.338131 2.630452 1.405710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6842405 0.5843617 0.5051027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.4693881651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000022 -0.000118 0.000326 Rot= 1.000000 0.000075 0.000105 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) = -0.136301420578E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571596 0.000174228 -0.000134398 2 6 -0.000804897 0.000005942 -0.000584355 3 6 -0.002259569 -0.001199226 0.000419606 4 6 0.001051210 -0.000706635 -0.000009413 5 6 0.000153748 0.000943663 0.000170758 6 6 0.001181274 -0.000814921 0.000176811 7 1 -0.000024835 -0.000048162 -0.000075302 8 1 -0.000126629 0.000284315 -0.000013252 9 1 -0.000599767 0.000121323 -0.000147562 10 1 0.000020972 -0.000032321 0.000138319 11 6 0.000349774 -0.000076779 0.000387464 12 1 0.000131782 0.000208159 0.000137501 13 1 -0.000008307 -0.000075847 -0.000067223 14 6 0.001759808 0.000766056 -0.000282362 15 1 -0.000221858 0.000344533 -0.000011541 16 1 -0.000092599 0.000122636 -0.000113193 17 8 -0.000188794 -0.000810164 0.000151064 18 16 0.000352624 0.001139813 0.000282352 19 8 -0.000102341 -0.000346611 -0.000425272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259569 RMS 0.000593993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt185 Step number 1 out of a maximum of 20 Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24453 NET REACTION COORDINATE UP TO THIS POINT = 20.19039 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557507 -1.362268 0.369764 2 6 0 -0.741698 -0.229397 0.841375 3 6 0 -1.158544 1.123702 0.386523 4 6 0 -2.533964 1.251665 -0.122272 5 6 0 -3.286334 0.172650 -0.410569 6 6 0 -2.757345 -1.173892 -0.211653 7 1 0 -1.147370 -2.358427 0.529899 8 1 0 -2.904988 2.265685 -0.270541 9 1 0 -4.298534 0.258785 -0.801932 10 1 0 -3.372249 -2.006779 -0.549543 11 6 0 0.304257 -0.429678 1.661892 12 1 0 0.894627 0.373784 2.079426 13 1 0 0.597842 -1.404626 2.019562 14 6 0 -0.325778 2.178091 0.391818 15 1 0 -0.616359 3.165336 0.061036 16 1 0 0.711191 2.128878 0.704331 17 8 0 2.558745 0.971842 -0.303554 18 16 0 2.485156 -0.432004 -0.386156 19 8 0 2.157912 -1.409481 -1.343101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473552 0.000000 3 C 2.517836 1.487121 0.000000 4 C 2.833410 2.516819 1.472083 0.000000 5 C 2.440028 2.864294 2.463198 1.346644 0.000000 6 C 1.346530 2.462472 2.862327 2.437461 1.460333 7 H 1.089123 2.189602 3.485097 3.921829 3.444706 8 H 3.922721 3.484482 2.187676 1.089899 2.132095 9 H 3.393216 3.948400 3.466993 2.135756 1.088638 10 H 2.133965 3.466055 3.946722 3.391569 2.185544 11 C 2.450609 1.344389 2.485828 3.750421 4.189300 12 H 3.456846 2.138728 2.764743 4.168139 4.870417 13 H 2.714619 2.136271 3.484845 4.631581 4.845633 14 C 3.748571 2.484168 1.343601 2.449212 3.664766 15 H 4.634682 3.485521 2.137330 2.715318 4.038236 16 H 4.176963 2.773289 2.146460 3.461763 4.588032 17 O 4.779639 3.694152 3.783848 5.103611 5.900432 18 S 4.216626 3.458392 4.036558 5.300561 5.803129 19 O 4.091512 3.817365 4.517465 5.530445 5.745656 6 7 8 9 10 6 C 0.000000 7 H 2.131910 0.000000 8 H 3.443248 5.011222 0.000000 9 H 2.185465 4.307367 2.500399 0.000000 10 H 1.089026 2.497787 4.306985 2.460586 0.000000 11 C 3.665710 2.666215 4.615034 5.265937 4.571038 12 H 4.580529 3.746434 4.851670 5.940064 5.548404 13 H 4.035943 2.484874 5.566469 5.890863 4.767023 14 C 4.184792 4.612383 2.664342 4.570729 5.261205 15 H 4.846348 5.569001 2.481358 4.769818 5.892242 16 H 4.876275 4.860101 3.747778 5.555485 5.945615 17 O 5.733536 5.051794 5.614935 6.912243 6.641489 18 S 5.297610 4.212542 6.028644 6.831436 6.067603 19 O 5.049300 3.915803 6.347455 6.690416 5.618646 11 12 13 14 15 11 C 0.000000 12 H 1.080936 0.000000 13 H 1.079186 1.803998 0.000000 14 C 2.968247 2.755526 4.042088 0.000000 15 H 4.041584 3.761614 5.118072 1.080976 0.000000 16 H 2.762015 2.237161 3.772046 1.084154 1.802904 17 O 3.303021 2.967415 3.858704 3.202975 3.876290 18 S 2.991793 3.042724 3.208648 3.913973 4.770769 19 O 3.664155 4.060740 3.706931 4.695671 5.531467 16 17 18 19 16 H 0.000000 17 O 2.401670 0.000000 18 S 3.300641 1.408198 0.000000 19 O 4.336469 2.629072 1.406518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6775413 0.5837249 0.5057078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3701230692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000064 -0.000022 0.000290 Rot= 1.000000 0.000123 0.000081 0.000018 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) = -0.136416548085E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441048 0.000073393 0.000171303 2 6 0.000507087 -0.000215874 0.000721049 3 6 0.002177219 0.001055011 -0.000215038 4 6 -0.000901543 0.000672578 0.000022080 5 6 0.000039400 -0.000761169 -0.000308842 6 6 -0.000736888 0.000359114 0.000007915 7 1 0.000113544 -0.000174002 -0.000037175 8 1 0.000036654 0.000021384 -0.000032524 9 1 0.000186548 0.000071020 0.000065452 10 1 -0.000030867 0.000000710 -0.000021034 11 6 -0.000742023 0.000235626 -0.000074515 12 1 -0.000009676 -0.000090265 -0.000081260 13 1 0.000125680 -0.000023574 -0.000214578 14 6 -0.001575126 -0.000753831 0.000098739 15 1 0.000163629 -0.000288299 0.000072536 16 1 0.000116777 -0.000151290 -0.000226835 17 8 -0.000053558 0.000536774 0.000308493 18 16 0.000052485 -0.000704194 -0.000418157 19 8 0.000089610 0.000136893 0.000162389 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177219 RMS 0.000508235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt186 Step number 1 out of a maximum of 20 Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24201 NET REACTION COORDINATE UP TO THIS POINT = 20.43240 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560266 -1.362527 0.375699 2 6 0 -0.746612 -0.229173 0.851088 3 6 0 -1.156640 1.122688 0.384792 4 6 0 -2.534762 1.252295 -0.124198 5 6 0 -3.284774 0.171579 -0.414508 6 6 0 -2.758549 -1.173951 -0.210550 7 1 0 -1.150789 -2.359232 0.538120 8 1 0 -2.903486 2.266203 -0.274803 9 1 0 -4.294606 0.258866 -0.809792 10 1 0 -3.371441 -2.007170 -0.551900 11 6 0 0.290743 -0.427845 1.681248 12 1 0 0.880221 0.375600 2.099408 13 1 0 0.582724 -1.401979 2.042697 14 6 0 -0.324695 2.174521 0.387597 15 1 0 -0.607698 3.159932 0.048385 16 1 0 0.713143 2.122370 0.701282 17 8 0 2.562192 0.971572 -0.297743 18 16 0 2.488912 -0.432575 -0.393033 19 8 0 2.161957 -1.405098 -1.354721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473947 0.000000 3 C 2.517795 1.487644 0.000000 4 C 2.834930 2.518613 1.474818 0.000000 5 C 2.439638 2.864368 2.464232 1.347124 0.000000 6 C 1.347268 2.463244 2.862707 2.438074 1.459097 7 H 1.089712 2.190538 3.485299 3.923923 3.444763 8 H 3.923656 3.485203 2.189557 1.089335 2.133623 9 H 3.392774 3.947780 3.466994 2.134008 1.087948 10 H 2.134563 3.466897 3.946992 3.392207 2.184797 11 C 2.450372 1.343406 2.485934 3.750464 4.187579 12 H 3.456622 2.137905 2.765294 4.168348 4.869146 13 H 2.715299 2.136010 3.485395 4.632421 4.844737 14 C 3.746663 2.484066 1.341080 2.448843 3.662952 15 H 4.633266 3.485637 2.136556 2.717065 4.038720 16 H 4.173595 2.771837 2.143740 3.462273 4.586274 17 O 4.784998 3.702673 3.783967 5.107628 5.902595 18 S 4.225115 3.472438 4.039047 5.305502 5.805248 19 O 4.105010 3.835123 4.519812 5.534898 5.747764 6 7 8 9 10 6 C 0.000000 7 H 2.133141 0.000000 8 H 3.443806 5.012728 0.000000 9 H 2.184382 4.307538 2.500166 0.000000 10 H 1.089225 2.498677 4.307840 2.460419 0.000000 11 C 3.665209 2.667398 4.613798 5.263295 4.570865 12 H 4.580138 3.747256 4.850535 5.937668 5.548302 13 H 4.036486 2.486997 5.565970 5.889265 4.767977 14 C 4.182546 4.610857 2.664084 4.567677 5.258503 15 H 4.845178 5.567401 2.484722 4.769271 5.890464 16 H 4.873378 4.856503 3.748791 5.552796 5.942002 17 O 5.737696 5.057583 5.616959 6.912729 6.644208 18 S 5.302715 4.222141 6.031197 6.831390 6.070282 19 O 5.057068 3.932875 6.348495 6.689763 5.623656 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 H 1.079275 1.803194 0.000000 14 C 2.970624 2.760115 4.044022 0.000000 15 H 4.042966 3.764717 5.119122 1.079902 0.000000 16 H 2.764480 2.243630 3.773253 1.085461 1.802062 17 O 3.321785 2.988401 3.876816 3.201701 3.867418 18 S 3.022351 3.074621 3.241307 3.914424 4.763396 19 O 3.697779 4.092034 3.746523 4.693909 5.520797 16 17 18 19 16 H 0.000000 17 O 2.396115 0.000000 18 S 3.298276 1.409283 0.000000 19 O 4.332349 2.631721 1.406252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6708460 0.5818005 0.5052657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.1745610101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000165 -0.000101 0.000245 Rot= 1.000000 0.000130 0.000074 0.000021 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) = -0.136524004715E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216428 0.000060338 0.000068794 2 6 -0.000333208 -0.000143673 -0.000388707 3 6 -0.001639830 -0.000706985 0.000285495 4 6 0.000774645 -0.000536554 -0.000126381 5 6 0.000066710 0.000780596 0.000102246 6 6 0.000608683 -0.000483075 0.000106144 7 1 -0.000055453 0.000174214 -0.000069148 8 1 -0.000055591 0.000034789 0.000027027 9 1 -0.000270375 -0.000023053 -0.000055202 10 1 -0.000002517 0.000048292 0.000116763 11 6 0.000084069 0.000046258 0.000251050 12 1 0.000042606 0.000041085 -0.000006380 13 1 -0.000013820 0.000000259 -0.000120183 14 6 0.001317006 0.000518630 -0.000129391 15 1 -0.000173257 0.000174264 0.000090147 16 1 -0.000242935 0.000054666 -0.000217954 17 8 -0.000177152 -0.000900436 0.000116519 18 16 0.000192767 0.000575091 -0.000198717 19 8 0.000094082 0.000285293 0.000147878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639830 RMS 0.000409352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt187 Step number 1 out of a maximum of 20 Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24485 NET REACTION COORDINATE UP TO THIS POINT = 20.67725 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565379 -1.362421 0.381594 2 6 0 -0.753741 -0.228836 0.859098 3 6 0 -1.160458 1.122066 0.387596 4 6 0 -2.534358 1.252009 -0.126026 5 6 0 -3.286010 0.172857 -0.415843 6 6 0 -2.760204 -1.173839 -0.210150 7 1 0 -1.157333 -2.358655 0.547194 8 1 0 -2.902589 2.266415 -0.278290 9 1 0 -4.295999 0.259192 -0.812690 10 1 0 -3.373044 -2.006469 -0.552032 11 6 0 0.277515 -0.425651 1.697659 12 1 0 0.865624 0.378435 2.116387 13 1 0 0.566280 -1.399080 2.062853 14 6 0 -0.321690 2.170730 0.381528 15 1 0 -0.604859 3.155873 0.038551 16 1 0 0.715081 2.117347 0.695492 17 8 0 2.563170 0.969046 -0.293475 18 16 0 2.495282 -0.433169 -0.399324 19 8 0 2.172030 -1.400785 -1.366151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473697 0.000000 3 C 2.517275 1.487504 0.000000 4 C 2.834051 2.516737 1.472512 0.000000 5 C 2.439992 2.863428 2.462617 1.346679 0.000000 6 C 1.346601 2.462157 2.861410 2.437790 1.460264 7 H 1.089223 2.190046 3.484379 3.922540 3.444890 8 H 3.923268 3.483888 2.188140 1.089862 2.132819 9 H 3.392968 3.947231 3.466533 2.135550 1.088585 10 H 2.134036 3.465836 3.945399 3.391542 2.185312 11 C 2.450678 1.343655 2.485852 3.747932 4.186145 12 H 3.456857 2.138199 2.765269 4.165504 4.867291 13 H 2.715133 2.135639 3.484866 4.629624 4.843043 14 C 3.745654 2.484483 1.342857 2.448992 3.662580 15 H 4.631982 3.485931 2.137029 2.715649 4.036512 16 H 4.172267 2.772864 2.145467 3.461582 4.585285 17 O 4.789194 3.710155 3.788493 5.108121 5.904389 18 S 4.238196 3.490205 4.049992 5.311477 5.812992 19 O 4.126052 3.858152 4.532757 5.543042 5.759309 6 7 8 9 10 6 C 0.000000 7 H 2.132266 0.000000 8 H 3.443873 5.011847 0.000000 9 H 2.185245 4.307393 2.501223 0.000000 10 H 1.088912 2.498342 4.307412 2.460286 0.000000 11 C 3.664322 2.668119 4.611361 5.261928 4.570194 12 H 4.579188 3.747850 4.847512 5.935997 5.547480 13 H 4.035192 2.487740 5.563260 5.887306 4.767056 14 C 4.181217 4.608804 2.665625 4.568946 5.256548 15 H 4.842909 5.565425 2.484168 4.768636 5.887394 16 H 4.871314 4.854124 3.749401 5.553222 5.939271 17 O 5.739096 5.061863 5.617644 6.915322 6.645238 18 S 5.310792 4.236152 6.036507 6.838986 6.077487 19 O 5.070974 3.957658 6.354806 6.700540 5.637153 11 12 13 14 15 11 C 0.000000 12 H 1.080629 0.000000 13 H 1.079035 1.803339 0.000000 14 C 2.971942 2.762566 4.044612 0.000000 15 H 4.044568 3.767477 5.120250 1.080890 0.000000 16 H 2.768147 2.250649 3.775854 1.084581 1.803426 17 O 3.336767 3.006313 3.892027 3.197201 3.863788 18 S 3.052194 3.105364 3.273584 3.914760 4.762753 19 O 3.731890 4.123153 3.786357 4.693479 5.517919 16 17 18 19 16 H 0.000000 17 O 2.389997 0.000000 18 S 3.297403 1.407842 0.000000 19 O 4.330165 2.630537 1.405534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6664072 0.5791854 0.5042570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9815481583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000366 -0.000031 0.000272 Rot= 1.000000 0.000134 0.000051 0.000018 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) = -0.136639366989E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293130 0.000018180 0.000223821 2 6 0.000102630 0.000012504 0.000296101 3 6 0.001475025 0.000512285 -0.000090581 4 6 -0.000669010 0.000465359 -0.000075188 5 6 -0.000099776 -0.000500178 -0.000222596 6 6 -0.000511884 0.000252561 -0.000002425 7 1 0.000066312 -0.000068761 -0.000036901 8 1 0.000018985 -0.000049668 -0.000015978 9 1 0.000142874 0.000064872 0.000056856 10 1 -0.000046824 -0.000038356 -0.000026527 11 6 -0.000290958 0.000129575 -0.000115085 12 1 0.000016122 0.000006239 -0.000027780 13 1 0.000079529 -0.000053499 -0.000067797 14 6 -0.000868918 -0.000405499 0.000154262 15 1 0.000162507 -0.000271499 0.000106424 16 1 -0.000016757 -0.000030759 -0.000218770 17 8 -0.000076936 0.000324966 0.000262297 18 16 0.000244801 -0.000221201 -0.000002759 19 8 -0.000020854 -0.000147119 -0.000197373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475025 RMS 0.000313880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt188 Step number 1 out of a maximum of 20 Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24762 NET REACTION COORDINATE UP TO THIS POINT = 20.92487 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573577 -1.362749 0.390303 2 6 0 -0.760096 -0.228847 0.864306 3 6 0 -1.161196 1.120799 0.384451 4 6 0 -2.536885 1.252800 -0.129858 5 6 0 -3.289498 0.173027 -0.416936 6 6 0 -2.768019 -1.173703 -0.203384 7 1 0 -1.167946 -2.359773 0.560491 8 1 0 -2.902024 2.267412 -0.287315 9 1 0 -4.297991 0.261414 -0.816124 10 1 0 -3.381854 -2.006966 -0.542961 11 6 0 0.268939 -0.424267 1.705509 12 1 0 0.858163 0.381168 2.121162 13 1 0 0.555687 -1.396470 2.076283 14 6 0 -0.321782 2.167313 0.376988 15 1 0 -0.599043 3.151045 0.028908 16 1 0 0.715392 2.112217 0.691786 17 8 0 2.566708 0.967782 -0.283409 18 16 0 2.504138 -0.434672 -0.403744 19 8 0 2.181206 -1.394418 -1.380261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473826 0.000000 3 C 2.517559 1.487510 0.000000 4 C 2.835423 2.518059 1.474604 0.000000 5 C 2.440210 2.863732 2.463770 1.347127 0.000000 6 C 1.347180 2.462614 2.862196 2.438595 1.459872 7 H 1.089751 2.190774 3.485027 3.924444 3.445493 8 H 3.924539 3.485024 2.190085 1.089750 2.133867 9 H 3.393494 3.947265 3.466901 2.134315 1.088219 10 H 2.134447 3.466370 3.946432 3.392743 2.185585 11 C 2.450588 1.343400 2.485500 3.748836 4.186169 12 H 3.456947 2.137889 2.764241 4.165715 4.867069 13 H 2.716143 2.136239 3.485201 4.631381 4.844060 14 C 3.745465 2.484187 1.341590 2.449470 3.662626 15 H 4.631918 3.485327 2.136429 2.717310 4.038059 16 H 4.172009 2.772618 2.144516 3.462802 4.585724 17 O 4.798669 3.717095 3.790345 5.113851 5.911396 18 S 4.256713 3.507925 4.058992 5.323015 5.825435 19 O 4.151421 3.879161 4.540063 5.552625 5.771783 6 7 8 9 10 6 C 0.000000 7 H 2.133190 0.000000 8 H 3.444745 5.013645 0.000000 9 H 2.185366 4.308465 2.500478 0.000000 10 H 1.089236 2.498693 4.308816 2.461600 0.000000 11 C 3.664511 2.668686 4.612102 5.261714 4.570431 12 H 4.579338 3.748809 4.847440 5.935311 5.547836 13 H 4.036525 2.489275 5.564745 5.888361 4.768373 14 C 4.181302 4.609140 2.666264 4.567954 5.256895 15 H 4.843745 5.565550 2.486871 4.769305 5.888646 16 H 4.871627 4.854163 3.750789 5.552771 5.939671 17 O 5.749058 5.072714 5.621038 6.921476 6.655966 18 S 5.327471 4.256755 6.044948 6.850077 6.093964 19 O 5.092011 3.989392 6.359461 6.711186 5.658969 11 12 13 14 15 11 C 0.000000 12 H 1.081055 0.000000 13 H 1.079294 1.803747 0.000000 14 C 2.971567 2.761291 4.044516 0.000000 15 H 4.043172 3.764730 5.119086 1.079705 0.000000 16 H 2.767798 2.249451 3.775344 1.085294 1.801752 17 O 3.342654 3.007524 3.898978 3.196619 3.858258 18 S 3.073300 3.122495 3.297279 3.919910 4.761753 19 O 3.757650 4.142838 3.819687 4.694550 5.511513 16 17 18 19 16 H 0.000000 17 O 2.384975 0.000000 18 S 3.299461 1.408997 0.000000 19 O 4.328796 2.632809 1.406763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6639077 0.5759490 0.5025502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7414862995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000346 -0.000052 0.000168 Rot= 1.000000 0.000175 0.000017 0.000028 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) = -0.136765181716E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264734 0.000018203 0.000067307 2 6 0.000039045 -0.000178147 -0.000134293 3 6 -0.000989985 -0.000180807 0.000083667 4 6 0.000521555 -0.000388166 -0.000116122 5 6 0.000145510 0.000360439 0.000137111 6 6 0.000282389 -0.000094808 0.000052622 7 1 -0.000067964 0.000237846 -0.000065549 8 1 0.000056031 -0.000158680 0.000061742 9 1 -0.000087559 -0.000074542 -0.000007197 10 1 0.000003623 0.000123819 0.000074538 11 6 -0.000061911 0.000181073 0.000233812 12 1 -0.000021948 -0.000164039 -0.000115261 13 1 -0.000008737 0.000097731 -0.000156551 14 6 0.000668816 0.000030554 -0.000005386 15 1 -0.000159016 0.000242372 0.000001757 16 1 -0.000206384 -0.000015993 -0.000170261 17 8 -0.000156064 -0.000921328 0.000070451 18 16 0.000025071 0.000034036 -0.000695306 19 8 0.000282265 0.000850438 0.000682919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989985 RMS 0.000307175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt189 Step number 1 out of a maximum of 20 Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25197 NET REACTION COORDINATE UP TO THIS POINT = 21.17684 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583150 -1.362658 0.397739 2 6 0 -0.767373 -0.229349 0.869202 3 6 0 -1.165315 1.119863 0.385062 4 6 0 -2.537788 1.252881 -0.132935 5 6 0 -3.293581 0.175061 -0.416878 6 6 0 -2.775636 -1.172646 -0.198374 7 1 0 -1.180796 -2.359627 0.572458 8 1 0 -2.900537 2.267892 -0.294072 9 1 0 -4.302141 0.263721 -0.816864 10 1 0 -3.392120 -2.004882 -0.534762 11 6 0 0.258433 -0.423916 1.714287 12 1 0 0.850372 0.380279 2.126683 13 1 0 0.543012 -1.395712 2.086318 14 6 0 -0.321968 2.164082 0.372742 15 1 0 -0.600050 3.148233 0.022818 16 1 0 0.714825 2.107536 0.686709 17 8 0 2.569125 0.965139 -0.277291 18 16 0 2.513961 -0.435070 -0.410113 19 8 0 2.195375 -1.390024 -1.389326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473825 0.000000 3 C 2.517470 1.487657 0.000000 4 C 2.834430 2.517072 1.472989 0.000000 5 C 2.440032 2.863438 2.462778 1.346678 0.000000 6 C 1.346654 2.462244 2.861665 2.438039 1.460248 7 H 1.089202 2.190219 3.484567 3.922909 3.444893 8 H 3.923647 3.484223 2.188650 1.089862 2.132957 9 H 3.393123 3.947217 3.466595 2.135214 1.088597 10 H 2.134100 3.465967 3.945727 3.391808 2.185350 11 C 2.450707 1.343244 2.485388 3.747363 4.185385 12 H 3.456748 2.137756 2.764638 4.164965 4.866638 13 H 2.715319 2.135154 3.484361 4.629412 4.842805 14 C 3.745544 2.484627 1.342304 2.448644 3.661993 15 H 4.631975 3.486033 2.136594 2.715041 4.035864 16 H 4.172103 2.773310 2.145092 3.461466 4.584723 17 O 4.807877 3.724710 3.795878 5.117049 5.917350 18 S 4.277775 3.527906 4.072737 5.333495 5.839507 19 O 4.179904 3.902050 4.554363 5.564737 5.789973 6 7 8 9 10 6 C 0.000000 7 H 2.132280 0.000000 8 H 3.444134 5.012216 0.000000 9 H 2.185383 4.307548 2.500901 0.000000 10 H 1.088956 2.498346 4.307689 2.460545 0.000000 11 C 3.663939 2.668732 4.610687 5.261028 4.569925 12 H 4.578799 3.748112 4.846902 5.935187 5.547163 13 H 4.035220 2.488457 5.562938 5.887079 4.767223 14 C 4.180958 4.608841 2.665415 4.568185 5.256392 15 H 4.842736 5.565599 2.483478 4.767699 5.887371 16 H 4.870963 4.854068 3.749465 5.552508 5.938937 17 O 5.756980 5.083114 5.622690 6.928017 6.665114 18 S 5.344968 4.280256 6.052789 6.863891 6.112416 19 O 5.116305 4.023339 6.367751 6.729064 5.685810 11 12 13 14 15 11 C 0.000000 12 H 1.080366 0.000000 13 H 1.078786 1.802843 0.000000 14 C 2.972263 2.762724 4.044338 0.000000 15 H 4.044541 3.767166 5.119771 1.080893 0.000000 16 H 2.769921 2.252846 3.776397 1.084764 1.803524 17 O 3.351888 3.012518 3.907096 3.196627 3.860004 18 S 3.098484 3.141282 3.322595 3.925677 4.767027 19 O 3.783850 4.159967 3.848433 4.698252 5.514012 16 17 18 19 16 H 0.000000 17 O 2.381763 0.000000 18 S 3.302234 1.407575 0.000000 19 O 4.328381 2.631178 1.404384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6626277 0.5724010 0.5005610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.5338624108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000506 -0.000045 0.000189 Rot= 1.000000 0.000125 0.000012 0.000032 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) = -0.136925353277E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217533 0.000062414 0.000263836 2 6 -0.000183144 0.000122334 0.000041502 3 6 0.000758720 0.000080555 -0.000057203 4 6 -0.000408658 0.000349082 -0.000044844 5 6 -0.000192477 -0.000412749 -0.000074359 6 6 -0.000401936 0.000226479 -0.000064838 7 1 0.000060136 -0.000037552 -0.000027852 8 1 0.000036588 -0.000083506 0.000001587 9 1 0.000150418 0.000018365 0.000020579 10 1 -0.000024322 -0.000003659 -0.000029159 11 6 -0.000034145 0.000004265 -0.000182589 12 1 0.000049521 0.000108559 0.000058341 13 1 0.000052440 -0.000130635 0.000064041 14 6 -0.000375737 -0.000013365 0.000018107 15 1 0.000184560 -0.000267221 0.000100620 16 1 -0.000074013 0.000009083 -0.000116685 17 8 -0.000075857 0.000218617 0.000238753 18 16 0.000444125 0.000404943 0.000554102 19 8 -0.000183752 -0.000656007 -0.000763939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763939 RMS 0.000254619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt190 Step number 1 out of a maximum of 20 Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25298 NET REACTION COORDINATE UP TO THIS POINT = 21.42982 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591917 -1.362618 0.406795 2 6 0 -0.772860 -0.229321 0.872032 3 6 0 -1.166365 1.118387 0.381216 4 6 0 -2.539921 1.253160 -0.137104 5 6 0 -3.298181 0.175306 -0.416390 6 6 0 -2.784460 -1.172382 -0.190239 7 1 0 -1.192355 -2.360163 0.586423 8 1 0 -2.899416 2.268095 -0.303931 9 1 0 -4.305337 0.265408 -0.818307 10 1 0 -3.403385 -2.004791 -0.522214 11 6 0 0.253460 -0.423167 1.716812 12 1 0 0.846757 0.382499 2.125983 13 1 0 0.534490 -1.393792 2.095944 14 6 0 -0.321173 2.160704 0.366395 15 1 0 -0.593663 3.143214 0.011686 16 1 0 0.715205 2.102892 0.681461 17 8 0 2.570403 0.963257 -0.265400 18 16 0 2.523463 -0.436894 -0.411929 19 8 0 2.203298 -1.381801 -1.404580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473656 0.000000 3 C 2.517367 1.487301 0.000000 4 C 2.834930 2.517660 1.474271 0.000000 5 C 2.440119 2.863739 2.463781 1.347119 0.000000 6 C 1.347144 2.462583 2.862239 2.438416 1.459903 7 H 1.089501 2.190442 3.484695 3.923714 3.445104 8 H 3.923871 3.484569 2.189685 1.089569 2.133407 9 H 3.393227 3.947202 3.466926 2.134570 1.088127 10 H 2.134680 3.466392 3.946477 3.392362 2.185197 11 C 2.450332 1.343340 2.485178 3.748340 4.186033 12 H 3.456613 2.137727 2.763766 4.165237 4.866940 13 H 2.715843 2.136146 3.484860 4.630860 4.843889 14 C 3.745693 2.484333 1.342011 2.449487 3.662941 15 H 4.631969 3.485154 2.136460 2.717050 4.038086 16 H 4.172290 2.773061 2.144691 3.462359 4.585644 17 O 4.815230 3.727385 3.795473 5.120148 5.923170 18 S 4.296932 3.543640 4.082010 5.345060 5.853746 19 O 4.205365 3.920292 4.560114 5.572041 5.802359 6 7 8 9 10 6 C 0.000000 7 H 2.132798 0.000000 8 H 3.444273 5.012740 0.000000 9 H 2.185126 4.307847 2.500390 0.000000 10 H 1.089119 2.498803 4.308037 2.460689 0.000000 11 C 3.664303 2.668354 4.611607 5.261520 4.570260 12 H 4.579113 3.748389 4.847037 5.935203 5.547594 13 H 4.036221 2.488879 5.564219 5.888101 4.768116 14 C 4.181756 4.609296 2.666122 4.568286 5.257471 15 H 4.844040 5.565601 2.486352 4.769401 5.889103 16 H 4.871850 4.854552 3.750170 5.552611 5.940089 17 O 5.765514 5.092060 5.623434 6.933146 6.675432 18 S 5.363220 4.301508 6.061043 6.876837 6.131719 19 O 5.137723 4.056075 6.369526 6.739388 5.709778 11 12 13 14 15 11 C 0.000000 12 H 1.080981 0.000000 13 H 1.079274 1.803781 0.000000 14 C 2.971568 2.760837 4.044496 0.000000 15 H 4.042789 3.763855 5.118719 1.079535 0.000000 16 H 2.768778 2.250266 3.776270 1.084752 1.801112 17 O 3.349561 3.004487 3.908525 3.192845 3.852312 18 S 3.112015 3.150197 3.340822 3.930046 4.765826 19 O 3.803148 4.173468 3.877980 4.696664 5.504958 16 17 18 19 16 H 0.000000 17 O 2.374253 0.000000 18 S 3.303909 1.408580 0.000000 19 O 4.325399 2.632830 1.407377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6624285 0.5694172 0.4989525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.3435888802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000321 -0.000066 0.000091 Rot= 1.000000 0.000195 -0.000005 0.000029 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) = -0.137068589256E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324257 -0.000063632 -0.000013160 2 6 0.000142629 -0.000159920 0.000027134 3 6 -0.000450999 0.000207096 -0.000058334 4 6 0.000282485 -0.000329207 -0.000085230 5 6 0.000225019 0.000260776 0.000127569 6 6 0.000164761 -0.000015235 0.000124360 7 1 -0.000021005 0.000129020 -0.000036190 8 1 0.000030830 -0.000037597 0.000040798 9 1 -0.000107829 -0.000023495 -0.000019776 10 1 0.000046101 0.000055776 0.000025027 11 6 -0.000181643 0.000139063 0.000306434 12 1 0.000028576 -0.000161496 -0.000140869 13 1 0.000031874 0.000129141 -0.000191449 14 6 0.000079024 -0.000340752 -0.000043023 15 1 -0.000172398 0.000301908 -0.000065214 16 1 0.000039690 -0.000065466 -0.000023861 17 8 -0.000094571 -0.000618428 0.000093110 18 16 -0.000187088 -0.000727474 -0.001287296 19 8 0.000468801 0.001319921 0.001219968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319921 RMS 0.000360179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt191 Step number 1 out of a maximum of 20 Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25531 NET REACTION COORDINATE UP TO THIS POINT = 21.68513 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603231 -1.363480 0.415854 2 6 0 -0.779356 -0.231181 0.875971 3 6 0 -1.168451 1.116525 0.380169 4 6 0 -2.539424 1.253688 -0.142161 5 6 0 -3.301873 0.178097 -0.416969 6 6 0 -2.794012 -1.171042 -0.183228 7 1 0 -1.208646 -2.361568 0.602219 8 1 0 -2.894985 2.269633 -0.314498 9 1 0 -4.309168 0.270283 -0.819809 10 1 0 -3.416520 -2.002646 -0.510514 11 6 0 0.245342 -0.424739 1.722641 12 1 0 0.844639 0.379459 2.124961 13 1 0 0.524757 -1.394912 2.102470 14 6 0 -0.319988 2.156102 0.363044 15 1 0 -0.591549 3.139237 0.005131 16 1 0 0.716557 2.096020 0.678815 17 8 0 2.570338 0.962110 -0.257556 18 16 0 2.532654 -0.436052 -0.419090 19 8 0 2.217028 -1.377267 -1.410706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473967 0.000000 3 C 2.518081 1.487792 0.000000 4 C 2.835032 2.517790 1.473502 0.000000 5 C 2.440377 2.863964 2.463242 1.346753 0.000000 6 C 1.346808 2.462535 2.862311 2.438404 1.460388 7 H 1.089315 2.190383 3.485405 3.923665 3.445322 8 H 3.924482 3.485280 2.189324 1.090078 2.133209 9 H 3.393838 3.948000 3.467012 2.135014 1.088770 10 H 2.134176 3.466275 3.946690 3.392447 2.185758 11 C 2.450745 1.343250 2.485264 3.748269 4.186177 12 H 3.457015 2.137807 2.764073 4.166053 4.867804 13 H 2.715510 2.135247 3.484335 4.630621 4.844071 14 C 3.746593 2.484600 1.341978 2.448567 3.662316 15 H 4.633212 3.486166 2.136547 2.714997 4.036381 16 H 4.173573 2.773534 2.145194 3.461927 4.585515 17 O 4.824990 3.732195 3.795930 5.119375 5.926462 18 S 4.320046 3.562101 4.092370 5.353306 5.866761 19 O 4.234488 3.939635 4.570306 5.581663 5.819359 6 7 8 9 10 6 C 0.000000 7 H 2.132526 0.000000 8 H 3.444659 5.013196 0.000000 9 H 2.185943 4.308368 2.500531 0.000000 10 H 1.089127 2.498341 4.308456 2.461440 0.000000 11 C 3.664284 2.668470 4.612075 5.262192 4.570121 12 H 4.579473 3.748059 4.848557 5.936776 5.547759 13 H 4.035934 2.487943 5.564644 5.888923 4.767672 14 C 4.181997 4.610451 2.665063 4.568261 5.258023 15 H 4.844051 5.567421 2.482779 4.767821 5.889424 16 H 4.872465 4.856167 3.749673 5.553116 5.941035 17 O 5.773398 5.105562 5.619841 6.937028 6.685525 18 S 5.382306 4.329897 6.065554 6.889848 6.152662 19 O 5.163309 4.093404 6.374499 6.756834 5.739191 11 12 13 14 15 11 C 0.000000 12 H 1.080626 0.000000 13 H 1.078692 1.803114 0.000000 14 C 2.971337 2.759922 4.043377 0.000000 15 H 4.043780 3.764664 5.118933 1.080926 0.000000 16 H 2.768726 2.248183 3.774942 1.085241 1.803689 17 O 3.354123 2.998985 3.912758 3.188220 3.847910 18 S 3.133519 3.160166 3.362934 3.933010 4.766896 19 O 3.822659 4.179770 3.899551 4.697588 5.503772 16 17 18 19 16 H 0.000000 17 O 2.366231 0.000000 18 S 3.303785 1.407967 0.000000 19 O 4.322180 2.631971 1.403142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6622394 0.5662718 0.4971844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1771130163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000396 -0.000105 0.000129 Rot= 1.000000 0.000130 -0.000001 0.000054 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) = -0.137226746481E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090094 0.000180321 0.000250428 2 6 -0.000217332 0.000117508 0.000095477 3 6 0.000195840 -0.000200125 -0.000049873 4 6 -0.000156103 0.000223270 -0.000011575 5 6 -0.000167653 -0.000386689 0.000013731 6 6 -0.000306335 0.000257140 -0.000033522 7 1 0.000023106 0.000050727 -0.000058687 8 1 0.000094674 -0.000213294 0.000044308 9 1 0.000242201 -0.000060183 0.000038966 10 1 0.000023279 0.000105129 -0.000027964 11 6 0.000004601 0.000070288 -0.000332867 12 1 -0.000051854 0.000008295 0.000068856 13 1 0.000021030 -0.000108242 0.000101987 14 6 0.000045822 0.000241162 -0.000170634 15 1 0.000167665 -0.000289468 0.000157989 16 1 -0.000249635 0.000039485 -0.000070981 17 8 -0.000058610 -0.000425978 0.000128359 18 16 0.000679105 0.001641697 0.001325998 19 8 -0.000379894 -0.001251044 -0.001469995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641697 RMS 0.000423728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt192 Step number 1 out of a maximum of 20 Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25273 NET REACTION COORDINATE UP TO THIS POINT = 21.93786 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612111 -1.362980 0.424633 2 6 0 -0.784754 -0.231181 0.878717 3 6 0 -1.169835 1.114864 0.376778 4 6 0 -2.540862 1.253421 -0.145790 5 6 0 -3.306128 0.178365 -0.415988 6 6 0 -2.802646 -1.170341 -0.175330 7 1 0 -1.220838 -2.361499 0.615470 8 1 0 -2.892781 2.268866 -0.323505 9 1 0 -4.311676 0.271253 -0.820937 10 1 0 -3.428229 -2.001144 -0.498205 11 6 0 0.240966 -0.424861 1.723825 12 1 0 0.841329 0.378862 2.124837 13 1 0 0.515870 -1.394458 2.109661 14 6 0 -0.318866 2.152548 0.355307 15 1 0 -0.585595 3.134023 -0.006884 16 1 0 0.716427 2.090949 0.672200 17 8 0 2.570778 0.959182 -0.247486 18 16 0 2.542520 -0.437412 -0.419066 19 8 0 2.223733 -1.367975 -1.426194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473662 0.000000 3 C 2.517461 1.487303 0.000000 4 C 2.834346 2.517454 1.473767 0.000000 5 C 2.439689 2.863794 2.463586 1.346991 0.000000 6 C 1.347012 2.462708 2.862352 2.438038 1.459596 7 H 1.089291 2.190371 3.484922 3.922962 3.444307 8 H 3.923026 3.484157 2.188757 1.089292 2.132979 9 H 3.392613 3.947208 3.466607 2.134540 1.087998 10 H 2.134753 3.466504 3.946574 3.391727 2.184475 11 C 2.449870 1.343064 2.485086 3.748421 4.186235 12 H 3.456019 2.137548 2.764451 4.166511 4.867996 13 H 2.714518 2.135429 3.484421 4.630544 4.843588 14 C 3.746495 2.484588 1.342162 2.448835 3.662790 15 H 4.632816 3.485478 2.136712 2.716436 4.037893 16 H 4.172889 2.772811 2.144295 3.461284 4.585093 17 O 4.831225 3.734286 3.795540 5.121111 5.930943 18 S 4.339293 3.577363 4.101769 5.364175 5.880976 19 O 4.259024 3.956755 4.575096 5.586817 5.830184 6 7 8 9 10 6 C 0.000000 7 H 2.132215 0.000000 8 H 3.443577 5.011721 0.000000 9 H 2.184531 4.306731 2.500231 0.000000 10 H 1.088961 2.498540 4.306995 2.459355 0.000000 11 C 3.664166 2.667563 4.611735 5.261839 4.570020 12 H 4.579231 3.747039 4.848719 5.936550 5.547423 13 H 4.035339 2.486751 5.564094 5.887971 4.767069 14 C 4.182384 4.610625 2.664462 4.567861 5.258306 15 H 4.844713 5.567013 2.484322 4.768838 5.889984 16 H 4.872186 4.855977 3.748262 5.551808 5.940812 17 O 5.780464 5.113509 5.618855 6.940480 6.694362 18 S 5.400685 4.351465 6.072526 6.902443 6.172631 19 O 5.183455 4.125597 6.373481 6.764982 5.762529 11 12 13 14 15 11 C 0.000000 12 H 1.080378 0.000000 13 H 1.079148 1.803003 0.000000 14 C 2.971413 2.761024 4.044230 0.000000 15 H 4.042798 3.764474 5.118607 1.079639 0.000000 16 H 2.767902 2.248777 3.775525 1.084457 1.801228 17 O 3.351069 2.992605 3.913875 3.183948 3.840640 18 S 3.144724 3.167301 3.379011 3.936379 4.765517 19 O 3.839720 4.191934 3.926802 4.693894 5.493156 16 17 18 19 16 H 0.000000 17 O 2.359096 0.000000 18 S 3.304253 1.407378 0.000000 19 O 4.317336 2.631627 1.407794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6632016 0.5634749 0.4957585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.0329991615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000325 -0.000114 0.000049 Rot= 1.000000 0.000179 -0.000005 0.000032 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) = -0.137380723904E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247072 -0.000106193 0.000044682 2 6 -0.000042909 -0.000051713 -0.000130580 3 6 -0.000067318 0.000257590 -0.000053062 4 6 0.000089290 -0.000205999 -0.000104428 5 6 0.000093177 0.000272106 0.000050773 6 6 0.000056496 -0.000087058 0.000159623 7 1 0.000055311 0.000044790 -0.000017779 8 1 -0.000067227 0.000125910 0.000006212 9 1 -0.000176299 0.000029904 -0.000050743 10 1 0.000060445 -0.000051834 -0.000022146 11 6 -0.000149901 -0.000125255 0.000399879 12 1 0.000156961 0.000084457 -0.000067812 13 1 0.000077759 0.000062697 -0.000134420 14 6 -0.000164739 -0.000426630 -0.000066989 15 1 -0.000141387 0.000227390 -0.000057718 16 1 0.000219840 -0.000015351 0.000066207 17 8 0.000015875 0.000535342 0.000281536 18 16 -0.000378476 -0.002122724 -0.001908848 19 8 0.000610176 0.001552570 0.001605613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122724 RMS 0.000513733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt193 Step number 1 out of a maximum of 20 Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25149 NET REACTION COORDINATE UP TO THIS POINT = 22.18935 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622652 -1.364009 0.433935 2 6 0 -0.790077 -0.233260 0.881849 3 6 0 -1.170293 1.112495 0.374354 4 6 0 -2.539750 1.253696 -0.151484 5 6 0 -3.309526 0.180761 -0.416567 6 6 0 -2.811727 -1.169386 -0.167936 7 1 0 -1.236406 -2.362817 0.632819 8 1 0 -2.887860 2.270152 -0.335451 9 1 0 -4.315303 0.276051 -0.822361 10 1 0 -3.441012 -1.999753 -0.485165 11 6 0 0.234322 -0.426753 1.729042 12 1 0 0.841356 0.377645 2.120984 13 1 0 0.507436 -1.395132 2.118227 14 6 0 -0.315903 2.147063 0.350646 15 1 0 -0.580325 3.128473 -0.016545 16 1 0 0.719564 2.083977 0.669225 17 8 0 2.570751 0.959831 -0.235166 18 16 0 2.549794 -0.436459 -0.427226 19 8 0 2.234459 -1.363085 -1.431544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473907 0.000000 3 C 2.518184 1.487673 0.000000 4 C 2.834813 2.517969 1.473722 0.000000 5 C 2.440331 2.864423 2.463737 1.346853 0.000000 6 C 1.346858 2.462813 2.862755 2.438353 1.460314 7 H 1.089201 2.190032 3.485537 3.923392 3.445117 8 H 3.924262 3.485625 2.189527 1.090049 2.133057 9 H 3.393884 3.948537 3.467399 2.135054 1.088732 10 H 2.134326 3.466509 3.947281 3.392424 2.185552 11 C 2.450328 1.343342 2.485438 3.749101 4.187072 12 H 3.456997 2.137811 2.763594 4.166948 4.869060 13 H 2.715711 2.135912 3.484833 4.631762 4.845392 14 C 3.747287 2.484543 1.341967 2.448619 3.662886 15 H 4.633765 3.486023 2.136594 2.715206 4.037023 16 H 4.174919 2.773772 2.145293 3.462088 4.586364 17 O 4.840719 3.737159 3.793446 5.119627 5.934435 18 S 4.360190 3.593008 4.108629 5.369927 5.891749 19 O 4.284543 3.971915 4.580621 5.592777 5.843749 6 7 8 9 10 6 C 0.000000 7 H 2.132399 0.000000 8 H 3.444456 5.012908 0.000000 9 H 2.185932 4.308222 2.500223 0.000000 10 H 1.089102 2.498398 4.308187 2.461172 0.000000 11 C 3.664484 2.667038 4.613398 5.263333 4.570025 12 H 4.580117 3.747247 4.850021 5.938412 5.548217 13 H 4.036626 2.486733 5.566227 5.890563 4.767963 14 C 4.182930 4.611504 2.664741 4.568571 5.259370 15 H 4.844963 5.568338 2.482566 4.768198 5.890826 16 H 4.873933 4.858099 3.749339 5.553676 5.943051 17 O 5.788710 5.127166 5.614574 6.944790 6.705441 18 S 5.417595 4.378341 6.074722 6.913275 6.191689 19 O 5.205595 4.160284 6.374949 6.779178 5.788950 11 12 13 14 15 11 C 0.000000 12 H 1.081279 0.000000 13 H 1.078803 1.803953 0.000000 14 C 2.971068 2.757568 4.043436 0.000000 15 H 4.043557 3.762614 5.118934 1.080701 0.000000 16 H 2.768110 2.243659 3.774759 1.085202 1.803043 17 O 3.352555 2.980132 3.916832 3.175763 3.831461 18 S 3.164016 3.174098 3.401413 3.935974 4.761832 19 O 3.855718 4.194201 3.947722 4.690595 5.486285 16 17 18 19 16 H 0.000000 17 O 2.347024 0.000000 18 S 3.302203 1.409592 0.000000 19 O 4.311655 2.634454 1.402400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6630148 0.5609033 0.4943784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8886355296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000289 -0.000113 0.000102 Rot= 1.000000 0.000171 -0.000008 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) = -0.137491653479E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044337 0.000169233 0.000261444 2 6 -0.000077063 -0.000002781 0.000279893 3 6 0.000046035 -0.000162803 -0.000094636 4 6 -0.000071885 0.000122455 -0.000083513 5 6 -0.000028408 -0.000277267 0.000008746 6 6 -0.000320910 0.000258022 0.000090703 7 1 0.000047286 -0.000004503 -0.000100567 8 1 0.000101794 -0.000195534 0.000087712 9 1 0.000229151 -0.000061157 0.000057954 10 1 0.000067303 0.000088958 -0.000072251 11 6 0.000036717 0.000339935 -0.000294726 12 1 -0.000200879 -0.000248408 0.000010624 13 1 -0.000011125 0.000017429 0.000008692 14 6 -0.000002877 0.000198196 -0.000260605 15 1 0.000085886 -0.000198497 0.000166077 16 1 -0.000164507 0.000010211 -0.000006506 17 8 -0.000058133 -0.002269958 -0.000256684 18 16 0.000845227 0.003634573 0.002064316 19 8 -0.000479276 -0.001418100 -0.001866673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634573 RMS 0.000729068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt194 Step number 1 out of a maximum of 20 Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24911 NET REACTION COORDINATE UP TO THIS POINT = 22.43846 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633320 -1.364703 0.444116 2 6 0 -0.795708 -0.235185 0.885214 3 6 0 -1.170739 1.109782 0.371907 4 6 0 -2.538917 1.253994 -0.156825 5 6 0 -3.312096 0.182411 -0.417717 6 6 0 -2.821420 -1.168119 -0.159728 7 1 0 -1.252896 -2.364922 0.649359 8 1 0 -2.881365 2.270741 -0.347548 9 1 0 -4.315916 0.280112 -0.826710 10 1 0 -3.454941 -1.997198 -0.472020 11 6 0 0.230572 -0.429079 1.729668 12 1 0 0.839730 0.372022 2.120912 13 1 0 0.498511 -1.397723 2.122379 14 6 0 -0.313569 2.141861 0.345654 15 1 0 -0.572155 3.122061 -0.026141 16 1 0 0.721273 2.075038 0.666494 17 8 0 2.568760 0.955938 -0.232464 18 16 0 2.559406 -0.435309 -0.425452 19 8 0 2.241026 -1.353089 -1.444445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473761 0.000000 3 C 2.518387 1.487638 0.000000 4 C 2.835280 2.518387 1.473861 0.000000 5 C 2.440207 2.864302 2.463521 1.346908 0.000000 6 C 1.347165 2.462880 2.862904 2.438534 1.459882 7 H 1.089625 2.190988 3.486731 3.924326 3.444976 8 H 3.924386 3.485589 2.188992 1.089689 2.133442 9 H 3.393633 3.948174 3.466580 2.134225 1.088336 10 H 2.134868 3.466741 3.947546 3.392447 2.184960 11 C 2.449924 1.343112 2.485011 3.749888 4.187563 12 H 3.455985 2.137828 2.765013 4.169079 4.870139 13 H 2.713367 2.134731 3.483982 4.631667 4.844548 14 C 3.747990 2.484739 1.341870 2.448053 3.662423 15 H 4.634465 3.485920 2.136823 2.715678 4.037592 16 H 4.174372 2.772400 2.144344 3.461330 4.585370 17 O 4.847743 3.740003 3.791146 5.116925 5.934402 18 S 4.381652 3.607587 4.115467 5.377621 5.903912 19 O 4.310146 3.987327 4.583122 5.594882 5.852273 6 7 8 9 10 6 C 0.000000 7 H 2.132422 0.000000 8 H 3.444508 5.013493 0.000000 9 H 2.185351 4.307793 2.500027 0.000000 10 H 1.089150 2.498342 4.308107 2.460330 0.000000 11 C 3.664785 2.667440 4.613893 5.263893 4.570496 12 H 4.580106 3.746387 4.852317 5.939496 5.548036 13 H 4.035179 2.484490 5.566124 5.889904 4.766557 14 C 4.183383 4.613638 2.662840 4.567201 5.260096 15 H 4.845893 5.570160 2.482035 4.767948 5.892035 16 H 4.873539 4.859103 3.747744 5.551999 5.943071 17 O 5.794044 5.139141 5.607657 6.943244 6.712926 18 S 5.436994 4.405936 6.077069 6.924081 6.214020 19 O 5.226191 4.197060 6.369790 6.785458 5.814167 11 12 13 14 15 11 C 0.000000 12 H 1.079772 0.000000 13 H 1.079021 1.802340 0.000000 14 C 2.970070 2.759342 4.042880 0.000000 15 H 4.042008 3.763771 5.117705 1.079764 0.000000 16 H 2.764367 2.242683 3.772174 1.085497 1.802486 17 O 3.351918 2.978067 3.920578 3.169930 3.820995 18 S 3.173019 3.176955 3.415402 3.935784 4.756155 19 O 3.869200 4.201358 3.969960 4.684558 5.472891 16 17 18 19 16 H 0.000000 17 O 2.339598 0.000000 18 S 3.297412 1.404600 0.000000 19 O 4.303228 2.628290 1.407846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6647450 0.5583791 0.4932810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.7920363757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000268 -0.000221 0.000061 Rot= 1.000000 0.000134 0.000006 0.000064 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) = -0.137546600245E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419002 -0.000026464 0.000096854 2 6 -0.000072373 0.000156556 -0.000126016 3 6 -0.000341868 -0.000124507 -0.000074136 4 6 0.000213852 -0.000167846 -0.000115377 5 6 -0.000065814 0.000085361 0.000068820 6 6 0.000065111 0.000053499 0.000214273 7 1 0.000047541 0.000249718 -0.000106339 8 1 -0.000044843 -0.000082755 0.000067131 9 1 -0.000012828 -0.000079689 -0.000019467 10 1 0.000127424 0.000063832 -0.000041199 11 6 -0.000387754 -0.000434611 0.000211444 12 1 0.000237730 0.000319500 0.000010788 13 1 0.000129257 0.000002743 -0.000057998 14 6 0.000508603 -0.000233965 -0.000106496 15 1 -0.000106945 0.000154188 0.000059607 16 1 -0.000212105 0.000140237 -0.000005003 17 8 0.000152781 0.003335493 0.000833862 18 16 -0.000499089 -0.004822670 -0.002634120 19 8 0.000680322 0.001411379 0.001723373 ------------------------------------------------------------------- Cartesian Forces: Max 0.004822670 RMS 0.000930475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt195 Step number 1 out of a maximum of 20 Point Number: 91 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24463 NET REACTION COORDINATE UP TO THIS POINT = 22.68309 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642562 -1.364938 0.453350 2 6 0 -0.799608 -0.236470 0.887612 3 6 0 -1.170729 1.107369 0.369165 4 6 0 -2.537012 1.253024 -0.163039 5 6 0 -3.314856 0.183516 -0.418494 6 6 0 -2.829309 -1.167522 -0.152022 7 1 0 -1.267903 -2.364835 0.667428 8 1 0 -2.875601 2.269741 -0.361416 9 1 0 -4.317841 0.282466 -0.829571 10 1 0 -3.467668 -1.995420 -0.456815 11 6 0 0.226260 -0.432051 1.732180 12 1 0 0.842075 0.369418 2.115718 13 1 0 0.491561 -1.399950 2.127990 14 6 0 -0.309639 2.136994 0.339860 15 1 0 -0.565992 3.116549 -0.037289 16 1 0 0.722723 2.070594 0.664789 17 8 0 2.571220 0.960101 -0.216007 18 16 0 2.563884 -0.434889 -0.433753 19 8 0 2.247630 -1.349081 -1.449313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473972 0.000000 3 C 2.518335 1.487421 0.000000 4 C 2.834378 2.518141 1.473495 0.000000 5 C 2.440161 2.865097 2.463979 1.346903 0.000000 6 C 1.346780 2.463206 2.863154 2.438155 1.460159 7 H 1.089034 2.190370 3.486345 3.922910 3.444319 8 H 3.923661 3.485816 2.188937 1.089821 2.132731 9 H 3.393662 3.949174 3.467239 2.134854 1.088464 10 H 2.134694 3.466978 3.947844 3.391875 2.184624 11 C 2.449118 1.343112 2.485800 3.750600 4.188535 12 H 3.456137 2.137865 2.765212 4.170339 4.872050 13 H 2.712955 2.135261 3.484727 4.632422 4.845695 14 C 3.748745 2.484640 1.342558 2.448571 3.663674 15 H 4.635024 3.486080 2.137222 2.715411 4.037853 16 H 4.176381 2.773028 2.144844 3.461154 4.586569 17 O 4.858992 3.743293 3.790290 5.116898 5.940537 18 S 4.398423 3.619178 4.119535 5.379729 5.911197 19 O 4.330586 3.998097 4.585432 5.596272 5.861118 6 7 8 9 10 6 C 0.000000 7 H 2.131442 0.000000 8 H 3.443946 5.012236 0.000000 9 H 2.185695 4.307125 2.499698 0.000000 10 H 1.088952 2.497870 4.307116 2.459777 0.000000 11 C 3.664374 2.664935 4.615665 5.265164 4.569565 12 H 4.580818 3.745090 4.854744 5.941971 5.548358 13 H 4.034929 2.481927 5.567904 5.891353 4.765637 14 C 4.184556 4.614330 2.663375 4.568646 5.261624 15 H 4.846548 5.570895 2.481216 4.768240 5.893042 16 H 4.875398 4.861649 3.747090 5.553179 5.945573 17 O 5.804876 5.155049 5.603941 6.949447 6.727649 18 S 5.450014 4.429434 6.075216 6.930326 6.230201 19 O 5.243209 4.227449 6.366074 6.793485 5.836732 11 12 13 14 15 11 C 0.000000 12 H 1.081056 0.000000 13 H 1.078832 1.803794 0.000000 14 C 2.970814 2.757616 4.043427 0.000000 15 H 4.043667 3.763618 5.119142 1.080502 0.000000 16 H 2.765688 2.239072 3.773469 1.084324 1.802143 17 O 3.351472 2.962397 3.922900 3.161237 3.811077 18 S 3.186811 3.179833 3.433423 3.933217 4.750370 19 O 3.879276 4.199795 3.985406 4.679048 5.463710 16 17 18 19 16 H 0.000000 17 O 2.329365 0.000000 18 S 3.297593 1.411901 0.000000 19 O 4.299878 2.637817 1.402543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6641260 0.5564933 0.4922582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.6662751250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000224 -0.000148 0.000049 Rot= 1.000000 0.000184 -0.000011 0.000044 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) = -0.137597854776E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199240 0.000144035 0.000366220 2 6 -0.000275472 -0.000135542 0.000085031 3 6 0.000556602 0.000350829 -0.000232085 4 6 -0.000076472 0.000061200 -0.000237993 5 6 0.000150941 -0.000170398 -0.000009369 6 6 -0.000538940 0.000378777 0.000211915 7 1 0.000209987 -0.000059958 -0.000136835 8 1 0.000013531 -0.000060856 0.000132640 9 1 0.000097207 -0.000048685 0.000038847 10 1 0.000149903 -0.000046141 -0.000160889 11 6 0.000110870 0.000262842 0.000020921 12 1 -0.000127216 -0.000153699 -0.000008898 13 1 0.000074103 0.000026634 0.000001797 14 6 -0.000846887 -0.000313158 -0.000220056 15 1 0.000004746 -0.000148600 0.000159013 16 1 0.000319072 0.000003893 0.000088133 17 8 -0.000039174 -0.004686188 -0.000828726 18 16 0.000825522 0.005607506 0.002420946 19 8 -0.000409082 -0.001012488 -0.001690610 ------------------------------------------------------------------- Cartesian Forces: Max 0.005607506 RMS 0.001087134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt196 Step number 1 out of a maximum of 20 Point Number: 92 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24117 NET REACTION COORDINATE UP TO THIS POINT = 22.92426 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653936 -1.366259 0.463712 2 6 0 -0.804322 -0.239983 0.890025 3 6 0 -1.169448 1.104078 0.366793 4 6 0 -2.534197 1.253215 -0.170117 5 6 0 -3.316173 0.185748 -0.421189 6 6 0 -2.839736 -1.166043 -0.143537 7 1 0 -1.286671 -2.367299 0.688203 8 1 0 -2.866165 2.270398 -0.377956 9 1 0 -4.317492 0.287745 -0.836158 10 1 0 -3.483844 -1.993111 -0.439773 11 6 0 0.223377 -0.436389 1.732531 12 1 0 0.845115 0.363157 2.109847 13 1 0 0.484241 -1.404060 2.133062 14 6 0 -0.307724 2.131447 0.338633 15 1 0 -0.558250 3.109350 -0.044951 16 1 0 0.725774 2.062440 0.665785 17 8 0 2.570157 0.955349 -0.217775 18 16 0 2.571471 -0.431686 -0.431553 19 8 0 2.253236 -1.338889 -1.458578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473799 0.000000 3 C 2.519262 1.487813 0.000000 4 C 2.835179 2.519128 1.474128 0.000000 5 C 2.440247 2.865297 2.464279 1.346852 0.000000 6 C 1.347204 2.463482 2.864218 2.438620 1.459939 7 H 1.089662 2.190632 3.488195 3.924431 3.444950 8 H 3.924688 3.487261 2.189475 1.089983 2.133107 9 H 3.394101 3.949756 3.467516 2.134452 1.088689 10 H 2.134899 3.467226 3.949627 3.393106 2.185379 11 C 2.449257 1.343338 2.485606 3.752205 4.189747 12 H 3.456284 2.138314 2.765080 4.172552 4.873802 13 H 2.712924 2.135558 3.484989 4.634297 4.847147 14 C 3.749917 2.484819 1.341212 2.446896 3.662491 15 H 4.635767 3.486082 2.136402 2.713903 4.036724 16 H 4.178496 2.773559 2.144696 3.461356 4.587028 17 O 4.867982 3.747419 3.787939 5.113259 5.939911 18 S 4.419162 3.630330 4.121942 5.382851 5.919940 19 O 4.354531 4.009014 4.584194 5.594519 5.866772 6 7 8 9 10 6 C 0.000000 7 H 2.132327 0.000000 8 H 3.444529 5.013954 0.000000 9 H 2.185632 4.307994 2.499443 0.000000 10 H 1.089345 2.497983 4.308463 2.460567 0.000000 11 C 3.665335 2.664447 4.618021 5.267070 4.570095 12 H 4.581956 3.744460 4.858018 5.944506 5.549095 13 H 4.035886 2.480237 5.570644 5.893650 4.765727 14 C 4.185333 4.617278 2.660532 4.567014 5.263614 15 H 4.847049 5.573312 2.478145 4.766483 5.894921 16 H 4.877598 4.865494 3.746287 5.553369 5.949003 17 O 5.811433 5.170678 5.595409 6.947503 6.737479 18 S 5.468399 4.459340 6.072234 6.938235 6.253396 19 O 5.262848 4.265822 6.356333 6.797633 5.863451 11 12 13 14 15 11 C 0.000000 12 H 1.080833 0.000000 13 H 1.079288 1.803837 0.000000 14 C 2.969646 2.755556 4.043142 0.000000 15 H 4.042604 3.762203 5.118731 1.079905 0.000000 16 H 2.763059 2.233187 3.771984 1.086235 1.802744 17 O 3.353805 2.957074 3.929923 3.158321 3.802173 18 S 3.193247 3.173451 3.446635 3.930979 4.741683 19 O 3.888189 4.196835 4.004182 4.672442 5.448819 16 17 18 19 16 H 0.000000 17 O 2.325527 0.000000 18 S 3.291111 1.403413 0.000000 19 O 4.291282 2.627463 1.406795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6664875 0.5543689 0.4914737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.6088297036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000200 -0.000240 0.000085 Rot= 1.000000 0.000151 0.000000 0.000072 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) = -0.137649932270E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000642532 0.000049005 0.000456585 2 6 0.000001901 0.000132154 0.000153293 3 6 -0.000982354 -0.000859263 -0.000131637 4 6 0.000333770 -0.000131539 -0.000349468 5 6 -0.000128391 -0.000081430 -0.000015176 6 6 -0.000088789 0.000112482 0.000496311 7 1 0.000128686 0.000235911 -0.000321867 8 1 -0.000016041 -0.000174018 0.000241605 9 1 0.000158412 -0.000097692 0.000046875 10 1 0.000268673 0.000166171 -0.000209838 11 6 -0.000091701 -0.000049042 -0.000028058 12 1 -0.000152076 -0.000088826 0.000020906 13 1 0.000048429 0.000217510 -0.000120569 14 6 0.001427523 0.000341061 -0.000364524 15 1 -0.000133046 0.000173103 0.000263096 16 1 -0.000539087 0.000184770 -0.000009156 17 8 0.000176490 0.004356128 0.001080018 18 16 -0.000293940 -0.005312460 -0.002330076 19 8 0.000524073 0.000825973 0.001121681 ------------------------------------------------------------------- Cartesian Forces: Max 0.005312460 RMS 0.001045745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt197 Step number 1 out of a maximum of 20 Point Number: 93 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23826 NET REACTION COORDINATE UP TO THIS POINT = 23.16252 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.663908 -1.366241 0.475221 2 6 0 -0.808818 -0.240938 0.893203 3 6 0 -1.170733 1.101417 0.364625 4 6 0 -2.531979 1.251918 -0.178261 5 6 0 -3.318111 0.186104 -0.423851 6 6 0 -2.847684 -1.165283 -0.134999 7 1 0 -1.301901 -2.367526 0.706533 8 1 0 -2.858988 2.268967 -0.393934 9 1 0 -4.317037 0.289311 -0.843365 10 1 0 -3.495036 -1.990975 -0.426531 11 6 0 0.221235 -0.438409 1.732169 12 1 0 0.846946 0.358183 2.106148 13 1 0 0.479401 -1.405826 2.133689 14 6 0 -0.304772 2.127300 0.335716 15 1 0 -0.553389 3.106035 -0.048140 16 1 0 0.724753 2.057120 0.669596 17 8 0 2.573968 0.959388 -0.203574 18 16 0 2.575764 -0.431572 -0.438149 19 8 0 2.258940 -1.334854 -1.465200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473836 0.000000 3 C 2.518887 1.487378 0.000000 4 C 2.834668 2.519114 1.473217 0.000000 5 C 2.440183 2.865928 2.463885 1.346952 0.000000 6 C 1.346878 2.463450 2.863515 2.438115 1.459789 7 H 1.089553 2.190971 3.488219 3.923816 3.444401 8 H 3.924077 3.487053 2.188330 1.089880 2.133075 9 H 3.393909 3.950245 3.466697 2.134341 1.088346 10 H 2.134592 3.467001 3.948570 3.391972 2.184258 11 C 2.448377 1.343082 2.485723 3.753283 4.191111 12 H 3.455133 2.138162 2.767007 4.175454 4.876290 13 H 2.710323 2.134310 3.484077 4.634342 4.847303 14 C 3.751204 2.484633 1.342817 2.447635 3.664068 15 H 4.637716 3.486201 2.137751 2.714682 4.038668 16 H 4.178861 2.771806 2.144584 3.460277 4.587055 17 O 4.881485 3.753257 3.790225 5.114383 5.946687 18 S 4.436515 3.642010 4.126832 5.384304 5.926170 19 O 4.376637 4.021176 4.587628 5.594686 5.873774 6 7 8 9 10 6 C 0.000000 7 H 2.131434 0.000000 8 H 3.444016 5.013244 0.000000 9 H 2.185549 4.307205 2.499387 0.000000 10 H 1.088955 2.497092 4.307288 2.459500 0.000000 11 C 3.665095 2.663337 4.619304 5.268668 4.569586 12 H 4.581919 3.742453 4.861630 5.947360 5.548497 13 H 4.034142 2.476828 5.571160 5.894248 4.763746 14 C 4.186773 4.619007 2.660165 4.568009 5.264883 15 H 4.849277 5.575811 2.477103 4.767742 5.897116 16 H 4.877864 4.866845 3.744219 5.552823 5.949386 17 O 5.823507 5.188353 5.591801 6.953005 6.751826 18 S 5.481242 4.482689 6.068888 6.942232 6.267893 19 O 5.279753 4.296792 6.350459 6.802063 5.883669 11 12 13 14 15 11 C 0.000000 12 H 1.079784 0.000000 13 H 1.078778 1.802103 0.000000 14 C 2.968101 2.755114 4.041115 0.000000 15 H 4.041365 3.761992 5.117022 1.080314 0.000000 16 H 2.758670 2.228227 3.767726 1.084584 1.802502 17 O 3.352058 2.945991 3.929917 3.153093 3.796395 18 S 3.202208 3.175842 3.458072 3.929909 4.739026 19 O 3.896027 4.196978 4.015445 4.669307 5.444148 16 17 18 19 16 H 0.000000 17 O 2.320999 0.000000 18 S 3.293468 1.410602 0.000000 19 O 4.291454 2.637137 1.403969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6655108 0.5524829 0.4904435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.4774731941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000191 -0.000161 0.000069 Rot= 1.000000 0.000119 0.000008 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) = -0.137931817970E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329713 -0.000031762 0.000426048 2 6 -0.000304159 -0.000016305 -0.000072610 3 6 0.000779629 0.000556932 -0.000250410 4 6 -0.000067862 -0.000034211 -0.000334566 5 6 0.000120179 0.000060223 -0.000037314 6 6 -0.000454293 0.000239946 0.000303632 7 1 0.000198494 0.000193388 -0.000225528 8 1 -0.000082185 -0.000098573 0.000170425 9 1 0.000002292 -0.000089480 0.000030570 10 1 0.000161875 -0.000065780 -0.000209278 11 6 -0.000211149 -0.000297197 0.000120147 12 1 0.000172776 0.000362933 0.000072046 13 1 0.000155085 -0.000079309 0.000038524 14 6 -0.000801432 -0.000561125 -0.000051609 15 1 -0.000013195 -0.000128639 0.000122266 16 1 0.000252685 0.000120032 0.000030487 17 8 0.000031396 -0.003375397 -0.000622661 18 16 0.000454241 0.003360929 0.001149108 19 8 -0.000064663 -0.000116606 -0.000659277 ------------------------------------------------------------------- Cartesian Forces: Max 0.003375397 RMS 0.000708265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt198 Step number 1 out of a maximum of 20 Point Number: 94 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23199 NET REACTION COORDINATE UP TO THIS POINT = 23.39451 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675931 -1.366259 0.486467 2 6 0 -0.814872 -0.242878 0.896729 3 6 0 -1.170944 1.098987 0.362121 4 6 0 -2.530513 1.250904 -0.185816 5 6 0 -3.320694 0.187143 -0.426387 6 6 0 -2.858079 -1.164035 -0.126574 7 1 0 -1.317965 -2.367081 0.725047 8 1 0 -2.852987 2.267425 -0.409545 9 1 0 -4.317694 0.290781 -0.850429 10 1 0 -3.507857 -1.989226 -0.414178 11 6 0 0.215907 -0.440641 1.734788 12 1 0 0.847376 0.358215 2.099886 13 1 0 0.474030 -1.406735 2.140211 14 6 0 -0.305416 2.123317 0.335963 15 1 0 -0.550922 3.101755 -0.049906 16 1 0 0.723994 2.053306 0.672130 17 8 0 2.578342 0.954876 -0.201226 18 16 0 2.583806 -0.430073 -0.439674 19 8 0 2.267016 -1.325909 -1.475186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473676 0.000000 3 C 2.519506 1.487681 0.000000 4 C 2.834046 2.519268 1.473684 0.000000 5 C 2.439591 2.866129 2.464676 1.346791 0.000000 6 C 1.346918 2.463813 2.864703 2.437773 1.459309 7 H 1.089359 2.189706 3.488116 3.922978 3.443948 8 H 3.923258 3.487389 2.188604 1.089660 2.132277 9 H 3.392931 3.950583 3.467782 2.134844 1.088376 10 H 2.134292 3.467041 3.949793 3.392018 2.184436 11 C 2.448290 1.343116 2.485563 3.754047 4.191937 12 H 3.456011 2.138217 2.764450 4.175100 4.876897 13 H 2.712718 2.135903 3.485138 4.636887 4.850546 14 C 3.752080 2.484529 1.341296 2.446307 3.663584 15 H 4.638586 3.486023 2.136649 2.713467 4.038358 16 H 4.181809 2.773268 2.144205 3.460020 4.587897 17 O 4.894836 3.762183 3.794110 5.117448 5.953044 18 S 4.458648 3.656779 4.132680 5.389470 5.936687 19 O 4.404150 4.036951 4.590793 5.596314 5.883180 6 7 8 9 10 6 C 0.000000 7 H 2.131790 0.000000 8 H 3.443111 5.012208 0.000000 9 H 2.184246 4.306358 2.499372 0.000000 10 H 1.088975 2.497245 4.306733 2.458573 0.000000 11 C 3.665701 2.661487 4.620595 5.269901 4.569747 12 H 4.583096 3.742476 4.861586 5.948685 5.549690 13 H 4.037347 2.477135 5.574025 5.897974 4.766511 14 C 4.187687 4.619558 2.658321 4.567722 5.266057 15 H 4.850342 5.576474 2.474864 4.767701 5.898664 16 H 4.880621 4.869519 3.743082 5.553673 5.952368 17 O 5.835241 5.203324 5.591557 6.958289 6.764237 18 S 5.500078 4.509145 6.069277 6.951191 6.288082 19 O 5.302033 4.333261 6.345240 6.808995 5.908882 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.079043 1.804457 0.000000 14 C 2.966879 2.748807 4.040312 0.000000 15 H 4.040016 3.755509 5.116016 1.080050 0.000000 16 H 2.758109 2.219694 3.766912 1.085170 1.801663 17 O 3.358082 2.940640 3.935437 3.157512 3.797931 18 S 3.214863 3.175838 3.472871 3.933067 4.738380 19 O 3.910842 4.199141 4.036387 4.668493 5.438419 16 17 18 19 16 H 0.000000 17 O 2.325490 0.000000 18 S 3.295782 1.405336 0.000000 19 O 4.290801 2.630946 1.405406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6662987 0.5496607 0.4890537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3438841485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000283 -0.000092 0.000106 Rot= 1.000000 0.000148 0.000008 0.000036 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) = -0.138167325750E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254087 -0.000014205 0.000388330 2 6 -0.000198084 0.000050213 0.000027032 3 6 -0.000829014 -0.000871306 0.000023064 4 6 0.000078055 -0.000004603 -0.000313449 5 6 -0.000106618 0.000033925 -0.000113545 6 6 -0.000079029 -0.000123551 0.000283168 7 1 0.000111042 0.000033633 -0.000210635 8 1 -0.000068242 0.000044744 0.000152494 9 1 -0.000016843 0.000067631 0.000054399 10 1 0.000084900 -0.000024184 -0.000144456 11 6 0.000513724 0.000382624 0.000109312 12 1 -0.000358679 -0.000418525 -0.000036281 13 1 -0.000065020 0.000184420 0.000006512 14 6 0.000873273 0.000635866 -0.000213076 15 1 -0.000091210 0.000053440 0.000057313 16 1 -0.000010599 0.000110633 0.000079485 17 8 0.000101258 0.002046210 0.000610207 18 16 0.000038363 -0.002538082 -0.001079308 19 8 0.000276810 0.000351117 0.000319434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002538082 RMS 0.000538868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt199 Step number 1 out of a maximum of 20 Point Number: 95 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23942 NET REACTION COORDINATE UP TO THIS POINT = 23.63392 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685403 -1.365612 0.498139 2 6 0 -0.820882 -0.242861 0.901818 3 6 0 -1.173347 1.096880 0.360620 4 6 0 -2.529902 1.249578 -0.193265 5 6 0 -3.322959 0.186857 -0.429310 6 6 0 -2.865320 -1.163623 -0.119319 7 1 0 -1.330565 -2.365957 0.742047 8 1 0 -2.848703 2.265719 -0.423296 9 1 0 -4.318095 0.291878 -0.857282 10 1 0 -3.516715 -1.988201 -0.404433 11 6 0 0.210636 -0.439341 1.739545 12 1 0 0.842575 0.356872 2.103114 13 1 0 0.464732 -1.404128 2.150389 14 6 0 -0.304702 2.120271 0.333286 15 1 0 -0.548892 3.098322 -0.054007 16 1 0 0.722959 2.049734 0.673382 17 8 0 2.582821 0.953964 -0.188902 18 16 0 2.590299 -0.431260 -0.445607 19 8 0 2.275001 -1.319065 -1.487373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473406 0.000000 3 C 2.518924 1.487290 0.000000 4 C 2.833803 2.519391 1.473209 0.000000 5 C 2.439654 2.866522 2.464337 1.346860 0.000000 6 C 1.346944 2.463788 2.864086 2.437522 1.459221 7 H 1.089078 2.189255 3.487325 3.922411 3.443627 8 H 3.922866 3.487257 2.188042 1.089537 2.132280 9 H 3.393451 3.951061 3.467096 2.134419 1.088341 10 H 2.134468 3.466990 3.948974 3.391401 2.183812 11 C 2.448271 1.343287 2.485321 3.754830 4.193131 12 H 3.454500 2.137728 2.765472 4.176587 4.877883 13 H 2.711917 2.135480 3.484482 4.637101 4.851050 14 C 3.752985 2.484766 1.342617 2.446809 3.664630 15 H 4.639314 3.485841 2.137202 2.713235 4.038926 16 H 4.182764 2.773377 2.145164 3.460120 4.588648 17 O 4.906139 3.769252 3.798842 5.121264 5.960242 18 S 4.477198 3.672493 4.141286 5.394937 5.945498 19 O 4.430488 4.055976 4.598148 5.599976 5.892745 6 7 8 9 10 6 C 0.000000 7 H 2.131439 0.000000 8 H 3.442828 5.011505 0.000000 9 H 2.184864 4.306655 2.498701 0.000000 10 H 1.088822 2.497272 4.306091 2.458870 0.000000 11 C 3.666260 2.661230 4.621124 5.271394 4.570421 12 H 4.582532 3.740165 4.863330 5.949847 5.548925 13 H 4.037161 2.476213 5.574090 5.898980 4.766569 14 C 4.188744 4.620143 2.658103 4.568128 5.266953 15 H 4.851214 5.577011 2.473608 4.767418 5.899448 16 H 4.881576 4.870318 3.742476 5.553847 5.953271 17 O 5.845619 5.215662 5.592593 6.964750 6.775480 18 S 5.514218 4.530645 6.070992 6.958327 6.302490 19 O 5.321525 4.366509 6.343128 6.816235 5.929964 11 12 13 14 15 11 C 0.000000 12 H 1.079577 0.000000 13 H 1.078967 1.801700 0.000000 14 C 2.965595 2.749202 4.039218 0.000000 15 H 4.038412 3.755648 5.114572 1.079911 0.000000 16 H 2.755844 2.219059 3.765288 1.084771 1.801731 17 O 3.359684 2.939100 3.939439 3.157649 3.797907 18 S 3.230751 3.189305 3.493380 3.936752 4.739812 19 O 3.930460 4.213336 4.064187 4.668907 5.435275 16 17 18 19 16 H 0.000000 17 O 2.324507 0.000000 18 S 3.300671 1.408829 0.000000 19 O 4.292610 2.635800 1.404594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6639628 0.5470145 0.4877353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.1532225824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000323 -0.000063 0.000189 Rot= 1.000000 0.000154 0.000025 0.000026 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) = -0.138409556045E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247489 -0.000090781 0.000066471 2 6 0.000028256 0.000106785 0.000114071 3 6 0.000503262 0.000405501 -0.000091305 4 6 -0.000104819 -0.000002545 -0.000137469 5 6 -0.000044017 0.000172235 -0.000116037 6 6 -0.000133973 -0.000065834 0.000201098 7 1 0.000104035 -0.000107303 -0.000074623 8 1 -0.000087886 0.000103724 0.000058718 9 1 -0.000035949 -0.000029356 0.000056928 10 1 0.000048126 -0.000127452 -0.000081842 11 6 -0.000465706 -0.000377139 0.000142316 12 1 0.000332859 0.000430374 0.000067965 13 1 0.000024342 0.000019185 -0.000074172 14 6 -0.000431639 -0.000401639 0.000024632 15 1 -0.000028977 0.000038211 -0.000091988 16 1 0.000132825 0.000050041 0.000077423 17 8 0.000033472 -0.001682386 -0.000283133 18 16 0.000261286 0.001307135 0.000288386 19 8 0.000111990 0.000251244 -0.000147438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682386 RMS 0.000342439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt200 Step number 1 out of a maximum of 20 Point Number: 96 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24753 NET REACTION COORDINATE UP TO THIS POINT = 23.88145 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694333 -1.365236 0.507281 2 6 0 -0.827664 -0.242780 0.907970 3 6 0 -1.174745 1.095572 0.358974 4 6 0 -2.530279 1.248555 -0.198308 5 6 0 -3.325490 0.186878 -0.431069 6 6 0 -2.872270 -1.163236 -0.113735 7 1 0 -1.341528 -2.365067 0.755715 8 1 0 -2.846367 2.264277 -0.433192 9 1 0 -4.319359 0.291634 -0.861756 10 1 0 -3.524155 -1.987874 -0.397559 11 6 0 0.200273 -0.438086 1.749937 12 1 0 0.837012 0.360537 2.106242 13 1 0 0.452234 -1.400974 2.165864 14 6 0 -0.305245 2.117051 0.330170 15 1 0 -0.546961 3.093988 -0.061900 16 1 0 0.721900 2.046940 0.671401 17 8 0 2.587983 0.948751 -0.182487 18 16 0 2.598449 -0.431861 -0.450117 19 8 0 2.284138 -1.310029 -1.500496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473626 0.000000 3 C 2.519433 1.487632 0.000000 4 C 2.833472 2.519292 1.473580 0.000000 5 C 2.439310 2.866490 2.464872 1.346735 0.000000 6 C 1.346848 2.464049 2.864831 2.437385 1.459081 7 H 1.088968 2.188912 3.487297 3.921932 3.443397 8 H 3.922377 3.487007 2.188085 1.089391 2.131935 9 H 3.392674 3.950881 3.467721 2.134635 1.088228 10 H 2.134166 3.467106 3.949647 3.391454 2.184064 11 C 2.448129 1.343022 2.485470 3.754508 4.192657 12 H 3.455818 2.137988 2.764126 4.175904 4.877964 13 H 2.712918 2.135848 3.484919 4.637316 4.851447 14 C 3.753300 2.485072 1.341745 2.446293 3.664278 15 H 4.639516 3.486182 2.136566 2.712523 4.038291 16 H 4.184263 2.774875 2.144755 3.459838 4.588750 17 O 4.916151 3.778291 3.804321 5.127059 5.967529 18 S 4.496195 3.690312 4.150262 5.402875 5.956194 19 O 4.456731 4.077137 4.605260 5.605414 5.903587 6 7 8 9 10 6 C 0.000000 7 H 2.131551 0.000000 8 H 3.442466 5.010874 0.000000 9 H 2.184089 4.306012 2.498938 0.000000 10 H 1.088824 2.497234 4.305979 2.458451 0.000000 11 C 3.666011 2.660617 4.620696 5.270721 4.570006 12 H 4.583553 3.741507 4.862123 5.949951 5.550121 13 H 4.037997 2.477010 5.574041 5.899110 4.767312 14 C 4.188909 4.619995 2.657386 4.567926 5.267009 15 H 4.851155 5.576836 2.472558 4.766963 5.899294 16 H 4.882594 4.871411 3.741642 5.553913 5.954106 17 O 5.854876 5.225195 5.596930 6.971698 6.784412 18 S 5.529632 4.551344 6.075810 6.967708 6.317453 19 O 5.341648 4.398755 6.343255 6.824917 5.950816 11 12 13 14 15 11 C 0.000000 12 H 1.081753 0.000000 13 H 1.078718 1.804032 0.000000 14 C 2.966482 2.746730 4.039808 0.000000 15 H 4.039388 3.753395 5.115272 1.080069 0.000000 16 H 2.758748 2.217200 3.767526 1.084611 1.801124 17 O 3.370272 2.941118 3.949352 3.162042 3.800586 18 S 3.254462 3.203985 3.519768 3.941730 4.740878 19 O 3.958294 4.230074 4.099553 4.669168 5.429553 16 17 18 19 16 H 0.000000 17 O 2.327533 0.000000 18 S 3.305100 1.406351 0.000000 19 O 4.292664 2.632785 1.404730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6617665 0.5439560 0.4862858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.9563815569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000363 -0.000026 0.000171 Rot= 1.000000 0.000178 0.000025 0.000014 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) = -0.138655654803E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068294 0.000030897 0.000135580 2 6 -0.000222065 0.000126800 -0.000031517 3 6 -0.000408023 -0.000502647 0.000116053 4 6 0.000039871 0.000052893 -0.000083421 5 6 -0.000119578 0.000094389 -0.000107611 6 6 -0.000014401 -0.000218581 0.000126740 7 1 0.000055508 -0.000167356 -0.000033735 8 1 -0.000092927 0.000179670 0.000016305 9 1 -0.000096799 0.000069093 0.000037086 10 1 -0.000006889 -0.000091506 -0.000055192 11 6 0.000491228 0.000507646 0.000104050 12 1 -0.000323305 -0.000393176 -0.000022211 13 1 -0.000039673 0.000055532 0.000042811 14 6 0.000256075 0.000337944 -0.000242140 15 1 -0.000038267 0.000028178 -0.000054899 16 1 0.000187475 0.000013902 0.000200905 17 8 0.000045793 0.000780184 0.000339166 18 16 0.000182120 -0.001067414 -0.000458397 19 8 0.000172152 0.000163553 -0.000029574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067414 RMS 0.000264729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt201 Step number 1 out of a maximum of 20 Point Number: 97 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25413 NET REACTION COORDINATE UP TO THIS POINT = 24.13558 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.701888 -1.364628 0.516953 2 6 0 -0.834192 -0.241781 0.913935 3 6 0 -1.177598 1.094325 0.358034 4 6 0 -2.531147 1.247886 -0.203499 5 6 0 -3.327901 0.186481 -0.433085 6 6 0 -2.877757 -1.163357 -0.108449 7 1 0 -1.351465 -2.364216 0.770505 8 1 0 -2.845005 2.263450 -0.443244 9 1 0 -4.320851 0.291817 -0.866131 10 1 0 -3.530200 -1.988170 -0.390874 11 6 0 0.192309 -0.434262 1.758837 12 1 0 0.827533 0.362539 2.115282 13 1 0 0.439684 -1.395506 2.181966 14 6 0 -0.304705 2.113817 0.326154 15 1 0 -0.543244 3.089390 -0.070638 16 1 0 0.721528 2.042201 0.670873 17 8 0 2.591238 0.945039 -0.171322 18 16 0 2.605582 -0.433903 -0.455702 19 8 0 2.293669 -1.301935 -1.515189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473525 0.000000 3 C 2.519242 1.487324 0.000000 4 C 2.834069 2.519409 1.473430 0.000000 5 C 2.439760 2.866437 2.464519 1.346889 0.000000 6 C 1.346962 2.463886 2.864485 2.437882 1.459479 7 H 1.089156 2.189264 3.487387 3.922705 3.443978 8 H 3.923219 3.487333 2.188412 1.089658 2.132392 9 H 3.393479 3.950969 3.467368 2.134523 1.088381 10 H 2.134404 3.467112 3.949351 3.391943 2.184448 11 C 2.448640 1.343358 2.485050 3.754677 4.193057 12 H 3.454812 2.137701 2.764775 4.176280 4.877787 13 H 2.712850 2.135824 3.484478 4.637219 4.851379 14 C 3.753412 2.484891 1.342506 2.446919 3.664804 15 H 4.639611 3.485790 2.136925 2.713033 4.038882 16 H 4.183673 2.774152 2.145465 3.460543 4.589151 17 O 4.923334 3.784164 3.808757 5.131431 5.973286 18 S 4.512938 3.707406 4.160541 5.410916 5.965871 19 O 4.483080 4.099767 4.615271 5.612572 5.915098 6 7 8 9 10 6 C 0.000000 7 H 2.131711 0.000000 8 H 3.443279 5.011900 0.000000 9 H 2.184979 4.307011 2.498858 0.000000 10 H 1.088927 2.497418 4.306798 2.459540 0.000000 11 C 3.666557 2.661721 4.620832 5.271267 4.570882 12 H 4.582850 3.740541 4.862824 5.949763 5.549458 13 H 4.037984 2.477668 5.573946 5.899207 4.767677 14 C 4.189194 4.620166 2.658475 4.568442 5.267281 15 H 4.851519 5.576967 2.473685 4.767551 5.899667 16 H 4.882398 4.870703 3.743043 5.554441 5.953856 17 O 5.861672 5.232888 5.600437 6.977567 6.791460 18 S 5.542536 4.570330 6.081511 6.976432 6.329911 19 O 5.361136 4.431686 6.345629 6.834706 5.970968 11 12 13 14 15 11 C 0.000000 12 H 1.079562 0.000000 13 H 1.078991 1.801553 0.000000 14 C 2.965183 2.747711 4.038997 0.000000 15 H 4.037838 3.754063 5.114163 1.079855 0.000000 16 H 2.756195 2.217841 3.765723 1.084949 1.801691 17 O 3.373848 2.945933 3.955414 3.162280 3.799126 18 S 3.275374 3.225793 3.545855 3.946131 4.740989 19 O 3.985953 4.254450 4.137025 4.670059 5.423886 16 17 18 19 16 H 0.000000 17 O 2.325699 0.000000 18 S 3.309067 1.408034 0.000000 19 O 4.293453 2.635037 1.404735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6587033 0.5411358 0.4849606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7459382249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000366 -0.000039 0.000258 Rot= 1.000000 0.000178 0.000031 0.000015 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) = -0.138902311107E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139222 -0.000028642 -0.000037246 2 6 0.000176641 0.000059115 0.000231435 3 6 0.000305896 0.000318934 -0.000064700 4 6 -0.000100630 -0.000043405 -0.000019933 5 6 -0.000013966 0.000042084 -0.000044711 6 6 -0.000056331 0.000015639 0.000087096 7 1 0.000019790 -0.000046641 -0.000015984 8 1 -0.000028536 0.000027018 0.000020915 9 1 -0.000001538 -0.000027167 0.000059285 10 1 0.000022257 -0.000022920 -0.000009928 11 6 -0.000689696 -0.000402617 0.000093624 12 1 0.000352248 0.000433577 0.000061326 13 1 0.000033713 0.000042881 -0.000153955 14 6 -0.000271329 -0.000359120 -0.000090724 15 1 -0.000025135 0.000070084 -0.000090900 16 1 0.000024367 0.000027374 0.000112559 17 8 0.000027148 -0.000984856 -0.000122329 18 16 0.000187252 0.000538997 -0.000041688 19 8 0.000177071 0.000339664 0.000025857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984856 RMS 0.000230747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt202 Step number 1 out of a maximum of 20 Point Number: 98 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25801 NET REACTION COORDINATE UP TO THIS POINT = 24.39359 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708976 -1.363807 0.523710 2 6 0 -0.841043 -0.240694 0.920378 3 6 0 -1.180063 1.093688 0.356955 4 6 0 -2.533195 1.247045 -0.205861 5 6 0 -3.331055 0.186194 -0.433349 6 6 0 -2.883161 -1.163061 -0.104598 7 1 0 -1.360118 -2.362854 0.780832 8 1 0 -2.845495 2.262120 -0.448546 9 1 0 -4.323464 0.291008 -0.867204 10 1 0 -3.535576 -1.987943 -0.386542 11 6 0 0.180488 -0.431334 1.770912 12 1 0 0.818990 0.368115 2.121880 13 1 0 0.426604 -1.390623 2.197805 14 6 0 -0.305487 2.110889 0.320918 15 1 0 -0.541432 3.084998 -0.081692 16 1 0 0.719820 2.039435 0.667003 17 8 0 2.596422 0.939413 -0.163821 18 16 0 2.613848 -0.435520 -0.460790 19 8 0 2.304117 -1.293579 -1.528661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473783 0.000000 3 C 2.519293 1.487601 0.000000 4 C 2.833401 2.518961 1.473515 0.000000 5 C 2.439182 2.866178 2.464730 1.346751 0.000000 6 C 1.346767 2.464059 2.864697 2.437487 1.459169 7 H 1.088994 2.189172 3.487087 3.921868 3.443324 8 H 3.922283 3.486526 2.188088 1.089405 2.132011 9 H 3.392434 3.950370 3.467540 2.134584 1.088160 10 H 2.134144 3.467193 3.949389 3.391542 2.184237 11 C 2.448488 1.342861 2.485169 3.753487 4.191783 12 H 3.456054 2.137747 2.763625 4.174690 4.877003 13 H 2.713672 2.135670 3.484524 4.636304 4.850704 14 C 3.752921 2.485179 1.341968 2.446713 3.664346 15 H 4.639131 3.486279 2.136721 2.713043 4.038406 16 H 4.183496 2.774794 2.144789 3.460040 4.588558 17 O 4.930920 3.792665 3.815344 5.139006 5.981219 18 S 4.529653 3.725835 4.171444 5.421076 5.977387 19 O 4.508001 4.122910 4.625376 5.621758 5.928289 6 7 8 9 10 6 C 0.000000 7 H 2.131467 0.000000 8 H 3.442613 5.010799 0.000000 9 H 2.184115 4.305860 2.498990 0.000000 10 H 1.088837 2.497185 4.306169 2.458744 0.000000 11 C 3.665912 2.661672 4.619227 5.269443 4.570204 12 H 4.583408 3.742341 4.860328 5.948563 5.550263 13 H 4.038241 2.478996 5.572463 5.897908 4.768072 14 C 4.188582 4.619323 2.658305 4.568122 5.266345 15 H 4.850796 5.576135 2.473947 4.767302 5.898521 16 H 4.881887 4.870241 3.742393 5.553873 5.952992 17 O 5.869390 5.239423 5.607592 6.985700 6.798560 18 S 5.556375 4.587880 6.089485 6.987082 6.342786 19 O 5.380785 4.461359 6.350445 6.846406 5.990708 11 12 13 14 15 11 C 0.000000 12 H 1.081656 0.000000 13 H 1.078447 1.803577 0.000000 14 C 2.966741 2.746848 4.039709 0.000000 15 H 4.039542 3.753389 5.115113 1.080117 0.000000 16 H 2.759383 2.218065 3.767576 1.084498 1.801250 17 O 3.385096 2.951284 3.964147 3.166766 3.802159 18 S 3.301780 3.246155 3.572728 3.951934 4.742737 19 O 4.017517 4.277064 4.173850 4.671336 5.418746 16 17 18 19 16 H 0.000000 17 O 2.328509 0.000000 18 S 3.314311 1.406746 0.000000 19 O 4.294173 2.633341 1.404474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6562950 0.5380185 0.4833998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5384420461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000407 0.000013 0.000180 Rot= 1.000000 0.000176 0.000021 0.000004 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) = -0.139162904380E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059561 0.000028955 0.000199384 2 6 -0.000287699 0.000077163 -0.000102338 3 6 -0.000154747 -0.000258970 0.000112705 4 6 -0.000013105 0.000069710 -0.000078112 5 6 -0.000117327 0.000087375 -0.000053764 6 6 -0.000067528 -0.000179135 0.000044954 7 1 0.000051267 -0.000121375 -0.000005411 8 1 -0.000075462 0.000161917 -0.000012542 9 1 -0.000109147 0.000063732 -0.000005238 10 1 -0.000018707 -0.000062567 -0.000025878 11 6 0.000454948 0.000507923 0.000086445 12 1 -0.000286960 -0.000337251 0.000004851 13 1 0.000003276 -0.000057453 0.000066190 14 6 -0.000035196 0.000138696 -0.000257727 15 1 -0.000024408 -0.000015624 -0.000031247 16 1 0.000242766 -0.000003692 0.000195625 17 8 0.000020179 0.000242943 0.000227575 18 16 0.000210948 -0.000446076 -0.000231042 19 8 0.000147343 0.000103729 -0.000134429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507923 RMS 0.000173323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt203 Step number 1 out of a maximum of 20 Point Number: 99 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25917 NET REACTION COORDINATE UP TO THIS POINT = 24.65276 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716301 -1.363224 0.533057 2 6 0 -0.847655 -0.239542 0.926151 3 6 0 -1.183084 1.092691 0.356090 4 6 0 -2.534703 1.246852 -0.210555 5 6 0 -3.333977 0.186139 -0.434851 6 6 0 -2.888664 -1.163106 -0.099397 7 1 0 -1.369782 -2.362114 0.795605 8 1 0 -2.844966 2.261996 -0.457908 9 1 0 -4.325850 0.291401 -0.870600 10 1 0 -3.541581 -1.988326 -0.379845 11 6 0 0.172484 -0.427236 1.779692 12 1 0 0.808985 0.370824 2.131526 13 1 0 0.414727 -1.385207 2.212929 14 6 0 -0.305333 2.107525 0.316857 15 1 0 -0.537575 3.079880 -0.091668 16 1 0 0.719265 2.034811 0.667320 17 8 0 2.598715 0.934577 -0.153535 18 16 0 2.621228 -0.437715 -0.465923 19 8 0 2.315410 -1.285178 -1.543674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473679 0.000000 3 C 2.519356 1.487389 0.000000 4 C 2.834650 2.519444 1.473678 0.000000 5 C 2.440134 2.866240 2.464501 1.346945 0.000000 6 C 1.347027 2.463826 2.864453 2.438348 1.459896 7 H 1.089398 2.189742 3.487651 3.923523 3.444660 8 H 3.924043 3.487486 2.188999 1.089937 2.132802 9 H 3.393787 3.950703 3.467537 2.134656 1.088471 10 H 2.134429 3.467146 3.949274 3.392468 2.185045 11 C 2.449016 1.343296 2.484831 3.754000 4.192338 12 H 3.455299 2.137740 2.764345 4.175286 4.876939 13 H 2.713620 2.135873 3.484369 4.636825 4.851046 14 C 3.752822 2.484769 1.342339 2.447246 3.664625 15 H 4.639057 3.485781 2.136841 2.713420 4.038735 16 H 4.182900 2.773971 2.145551 3.461193 4.589242 17 O 4.936665 3.797597 3.819257 5.143224 5.986329 18 S 4.546283 3.743033 4.182181 5.430157 5.987874 19 O 4.535813 4.147092 4.637114 5.631339 5.942209 6 7 8 9 10 6 C 0.000000 7 H 2.132054 0.000000 8 H 3.444090 5.012969 0.000000 9 H 2.185371 4.307635 2.499316 0.000000 10 H 1.089008 2.497621 4.307737 2.460299 0.000000 11 C 3.666484 2.662849 4.619937 5.270246 4.571091 12 H 4.582855 3.741745 4.861384 5.948580 5.549774 13 H 4.038387 2.479441 5.573245 5.898495 4.768500 14 C 4.188543 4.619516 2.659672 4.568689 5.266373 15 H 4.850836 5.576300 2.475302 4.767954 5.898627 16 H 4.881770 4.869654 3.744529 5.554986 5.952898 17 O 5.874907 5.245761 5.611448 6.991242 6.804249 18 S 5.569511 4.606835 6.096538 6.996948 6.355472 19 O 5.402150 4.495849 6.355377 6.858934 6.012758 11 12 13 14 15 11 C 0.000000 12 H 1.079731 0.000000 13 H 1.078928 1.801585 0.000000 14 C 2.965334 2.747882 4.038905 0.000000 15 H 4.038073 3.754305 5.114201 1.079956 0.000000 16 H 2.756450 2.218288 3.765392 1.085317 1.802188 17 O 3.387993 2.956765 3.968798 3.167108 3.800325 18 S 3.322536 3.268746 3.597588 3.956735 4.742529 19 O 4.046351 4.303342 4.211255 4.673362 5.413094 16 17 18 19 16 H 0.000000 17 O 2.327370 0.000000 18 S 3.318898 1.407578 0.000000 19 O 4.296336 2.634400 1.404730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6535302 0.5351120 0.4819926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.3220298581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000380 -0.000029 0.000267 Rot= 1.000000 0.000178 0.000028 0.000013 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) = -0.139412693230E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175902 0.000009468 -0.000030621 2 6 0.000194408 0.000013129 0.000264442 3 6 0.000099667 0.000225731 -0.000094126 4 6 -0.000068217 -0.000097607 -0.000021863 5 6 0.000062589 -0.000097323 0.000040136 6 6 -0.000030055 0.000179011 0.000061436 7 1 -0.000023341 0.000111217 -0.000051832 8 1 0.000040184 -0.000137837 0.000047327 9 1 0.000074106 -0.000051337 0.000055948 10 1 0.000026367 0.000065186 0.000014786 11 6 -0.000714477 -0.000381442 0.000048911 12 1 0.000309675 0.000374335 0.000033558 13 1 0.000038437 0.000041779 -0.000152049 14 6 -0.000069843 -0.000224005 -0.000081067 15 1 -0.000006044 0.000024914 -0.000018120 16 1 -0.000124615 0.000023375 0.000008297 17 8 0.000022006 -0.000611178 -0.000016619 18 16 0.000143148 0.000204001 -0.000185761 19 8 0.000201906 0.000328584 0.000077216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714477 RMS 0.000185297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt204 Step number 1 out of a maximum of 20 Point Number: 100 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26075 NET REACTION COORDINATE UP TO THIS POINT = 24.91351 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722917 -1.361832 0.538542 2 6 0 -0.854461 -0.237949 0.932051 3 6 0 -1.186269 1.092376 0.355066 4 6 0 -2.537736 1.245896 -0.211470 5 6 0 -3.337920 0.185688 -0.433741 6 6 0 -2.893982 -1.162520 -0.095844 7 1 0 -1.377421 -2.359899 0.803418 8 1 0 -2.847002 2.260242 -0.460644 9 1 0 -4.329519 0.290263 -0.869306 10 1 0 -3.546922 -1.987605 -0.375848 11 6 0 0.160727 -0.423975 1.790921 12 1 0 0.799473 0.376431 2.138683 13 1 0 0.402252 -1.380223 2.227004 14 6 0 -0.306607 2.104925 0.310473 15 1 0 -0.536656 3.075702 -0.103259 16 1 0 0.716939 2.032291 0.661863 17 8 0 2.604098 0.928786 -0.145416 18 16 0 2.629701 -0.439786 -0.470948 19 8 0 2.327203 -1.277378 -1.556887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473831 0.000000 3 C 2.518886 1.487539 0.000000 4 C 2.833142 2.518502 1.473430 0.000000 5 C 2.438932 2.865733 2.464528 1.346752 0.000000 6 C 1.346687 2.463949 2.864291 2.437366 1.459082 7 H 1.088882 2.189225 3.486511 3.921491 3.442983 8 H 3.921908 3.485796 2.187997 1.089325 2.132017 9 H 3.392024 3.949673 3.467347 2.134589 1.088081 10 H 2.134173 3.467166 3.948822 3.391313 2.184087 11 C 2.448702 1.342710 2.485034 3.752298 4.190625 12 H 3.456075 2.137503 2.763519 4.173267 4.875630 13 H 2.714329 2.135655 3.484436 4.635319 4.849796 14 C 3.751846 2.485067 1.342031 2.447098 3.664175 15 H 4.637977 3.486137 2.136736 2.713709 4.038375 16 H 4.181887 2.774219 2.144707 3.460352 4.588265 17 O 4.943459 3.805764 3.826765 5.152027 5.995240 18 S 4.562293 3.761453 4.194216 5.441622 6.000425 19 O 4.560858 4.171116 4.649278 5.643109 5.957821 6 7 8 9 10 6 C 0.000000 7 H 2.131278 0.000000 8 H 3.442468 5.010312 0.000000 9 H 2.183939 4.305374 2.499135 0.000000 10 H 1.088805 2.497199 4.305959 2.458585 0.000000 11 C 3.665594 2.662492 4.617467 5.267756 4.570173 12 H 4.582913 3.742900 4.858192 5.946594 5.550016 13 H 4.038338 2.480644 5.570825 5.896381 4.768618 14 C 4.187577 4.617823 2.659389 4.568226 5.264928 15 H 4.849698 5.574469 2.475964 4.767736 5.896870 16 H 4.880542 4.868030 3.743483 5.553907 5.951211 17 O 5.882594 5.250546 5.620199 7.000484 6.811276 18 S 5.583379 4.622539 6.106106 7.008737 6.368316 19 O 5.422971 4.524061 6.363089 6.873297 6.033623 11 12 13 14 15 11 C 0.000000 12 H 1.081473 0.000000 13 H 1.078385 1.803169 0.000000 14 C 2.967400 2.748356 4.040028 0.000000 15 H 4.040050 3.754679 5.115363 1.080049 0.000000 16 H 2.759961 2.220289 3.767486 1.084619 1.801560 17 O 3.398445 2.962917 3.975931 3.172277 3.804650 18 S 3.348452 3.290306 3.622830 3.963341 4.745489 19 O 4.077958 4.327387 4.246628 4.675891 5.409623 16 17 18 19 16 H 0.000000 17 O 2.330406 0.000000 18 S 3.324618 1.406989 0.000000 19 O 4.297640 2.633645 1.404397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6517859 0.5319334 0.4802796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.1182683090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000444 0.000028 0.000164 Rot= 1.000000 0.000164 0.000013 -0.000001 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) = -0.139666935382E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128186 -0.000002179 0.000260655 2 6 -0.000298298 0.000038151 -0.000139720 3 6 0.000008619 -0.000141475 0.000105907 4 6 -0.000062977 0.000093601 -0.000107732 5 6 -0.000139753 0.000171471 -0.000065417 6 6 -0.000137528 -0.000237990 0.000040357 7 1 0.000079460 -0.000151370 0.000011659 8 1 -0.000076705 0.000190744 -0.000040068 9 1 -0.000130731 0.000076559 -0.000050571 10 1 -0.000019380 -0.000078329 -0.000019634 11 6 0.000415024 0.000425076 0.000113418 12 1 -0.000205616 -0.000255061 0.000004207 13 1 0.000001352 -0.000080362 0.000067945 14 6 -0.000113224 0.000040511 -0.000142043 15 1 -0.000019663 -0.000005289 -0.000014870 16 1 0.000226193 -0.000016991 0.000095610 17 8 0.000002821 -0.000098426 0.000144331 18 16 0.000189093 -0.000086392 -0.000132517 19 8 0.000153127 0.000117749 -0.000131516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425076 RMS 0.000145820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt205 Step number 1 out of a maximum of 20 Point Number: 101 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26052 NET REACTION COORDINATE UP TO THIS POINT = 25.17403 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731179 -1.361531 0.548758 2 6 0 -0.861111 -0.237204 0.937472 3 6 0 -1.189047 1.091206 0.354054 4 6 0 -2.539010 1.246029 -0.217040 5 6 0 -3.341131 0.186203 -0.435470 6 6 0 -2.900616 -1.162411 -0.089561 7 1 0 -1.388300 -2.359671 0.819580 8 1 0 -2.845650 2.260701 -0.471846 9 1 0 -4.332138 0.291558 -0.873442 10 1 0 -3.554516 -1.987868 -0.367231 11 6 0 0.153534 -0.420725 1.798268 12 1 0 0.791931 0.378719 2.145329 13 1 0 0.391466 -1.375889 2.239793 14 6 0 -0.306513 2.101385 0.307375 15 1 0 -0.532848 3.070469 -0.112396 16 1 0 0.716421 2.027818 0.663652 17 8 0 2.605550 0.923561 -0.136018 18 16 0 2.637114 -0.441561 -0.475802 19 8 0 2.340062 -1.268776 -1.571337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473848 0.000000 3 C 2.519471 1.487479 0.000000 4 C 2.835209 2.519569 1.473947 0.000000 5 C 2.440518 2.866137 2.464517 1.346975 0.000000 6 C 1.347102 2.463815 2.864446 2.438769 1.460296 7 H 1.089585 2.190136 3.487832 3.924257 3.445312 8 H 3.924824 3.487707 2.189557 1.090189 2.133159 9 H 3.394163 3.950572 3.467737 2.134756 1.088584 10 H 2.134454 3.467204 3.949227 3.392919 2.185583 11 C 2.449191 1.343188 2.484797 3.753576 4.191733 12 H 3.455950 2.137950 2.764160 4.174708 4.876452 13 H 2.713932 2.135788 3.484335 4.636612 4.850715 14 C 3.752296 2.484673 1.342202 2.447588 3.664511 15 H 4.638506 3.485782 2.136739 2.713709 4.038541 16 H 4.182300 2.773790 2.145671 3.461885 4.589482 17 O 4.949524 3.810183 3.829784 5.155294 5.999699 18 S 4.580180 3.778450 4.204467 5.450430 6.011250 19 O 4.591122 4.195923 4.661679 5.653646 5.973534 6 7 8 9 10 6 C 0.000000 7 H 2.132386 0.000000 8 H 3.444831 5.013930 0.000000 9 H 2.185806 4.308308 2.499690 0.000000 10 H 1.089067 2.497849 4.308570 2.461042 0.000000 11 C 3.666310 2.663568 4.619369 5.269405 4.571101 12 H 4.583090 3.742966 4.860397 5.947828 5.550252 13 H 4.038473 2.480402 5.572853 5.897884 4.768843 14 C 4.187994 4.618836 2.660786 4.568966 5.265606 15 H 4.850166 5.575554 2.476687 4.768242 5.897643 16 H 4.881378 4.868699 3.745923 5.555646 5.952257 17 O 5.888235 5.257720 5.622838 7.005336 6.817353 18 S 5.597791 4.643396 6.112523 7.018978 6.382722 19 O 5.447172 4.561493 6.368492 6.887666 6.059126 11 12 13 14 15 11 C 0.000000 12 H 1.080330 0.000000 13 H 1.078839 1.802205 0.000000 14 C 2.965712 2.748133 4.038917 0.000000 15 H 4.038588 3.754714 5.114415 1.080073 0.000000 16 H 2.756730 2.218242 3.764975 1.085698 1.802788 17 O 3.400140 2.964897 3.979211 3.172378 3.802541 18 S 3.367492 3.308759 3.645594 3.967982 4.745006 19 O 4.105403 4.350236 4.281729 4.678878 5.404735 16 17 18 19 16 H 0.000000 17 O 2.329735 0.000000 18 S 3.329452 1.407127 0.000000 19 O 4.301037 2.633812 1.404536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6494582 0.5289856 0.4787966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.8985246903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000366 -0.000034 0.000241 Rot= 1.000000 0.000175 0.000022 0.000018 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) = -0.139905267590E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232507 0.000074111 -0.000053160 2 6 0.000143070 -0.000019654 0.000238524 3 6 -0.000082803 0.000133084 -0.000119530 4 6 -0.000000014 -0.000137072 0.000003295 5 6 0.000122147 -0.000250016 0.000105530 6 6 0.000003849 0.000340020 0.000052576 7 1 -0.000069384 0.000238439 -0.000075792 8 1 0.000104041 -0.000287793 0.000071737 9 1 0.000154068 -0.000081939 0.000064620 10 1 0.000031635 0.000140061 0.000026558 11 6 -0.000529997 -0.000197269 0.000012841 12 1 0.000140410 0.000149816 -0.000031298 13 1 0.000036430 0.000059964 -0.000093685 14 6 0.000092647 -0.000096588 -0.000015753 15 1 0.000026750 -0.000028231 0.000048445 16 1 -0.000274139 0.000011505 -0.000127130 17 8 0.000011078 -0.000251531 0.000094319 18 16 0.000137829 -0.000013025 -0.000188911 19 8 0.000184890 0.000216119 -0.000013184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529997 RMS 0.000152487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt206 Step number 1 out of a maximum of 20 Point Number: 102 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26179 NET REACTION COORDINATE UP TO THIS POINT = 25.43582 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737700 -1.359607 0.553636 2 6 0 -0.867665 -0.235337 0.942382 3 6 0 -1.192663 1.090997 0.352750 4 6 0 -2.542546 1.244854 -0.217250 5 6 0 -3.345720 0.185583 -0.433247 6 6 0 -2.906287 -1.161498 -0.085577 7 1 0 -1.395625 -2.356656 0.826020 8 1 0 -2.848354 2.258365 -0.473535 9 1 0 -4.336499 0.290183 -0.870524 10 1 0 -3.560631 -1.986542 -0.362297 11 6 0 0.142797 -0.417263 1.807628 12 1 0 0.782082 0.383311 2.152189 13 1 0 0.379699 -1.370744 2.252595 14 6 0 -0.308171 2.098993 0.300245 15 1 0 -0.532592 3.066575 -0.123509 16 1 0 0.713864 2.025070 0.656287 17 8 0 2.610797 0.917705 -0.126965 18 16 0 2.645569 -0.444010 -0.480337 19 8 0 2.352886 -1.261089 -1.584730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473794 0.000000 3 C 2.518507 1.487431 0.000000 4 C 2.832889 2.518122 1.473348 0.000000 5 C 2.438704 2.865360 2.464390 1.346773 0.000000 6 C 1.346638 2.463829 2.863977 2.437247 1.458973 7 H 1.088721 2.189126 3.485898 3.921060 3.442616 8 H 3.921525 3.485184 2.187878 1.089223 2.132000 9 H 3.391724 3.949128 3.467190 2.134580 1.088023 10 H 2.134258 3.467127 3.948393 3.391085 2.183883 11 C 2.448832 1.342676 2.484948 3.751510 4.189832 12 H 3.455783 2.137293 2.763769 4.172487 4.874662 13 H 2.714768 2.135819 3.484523 4.634760 4.849190 14 C 3.750957 2.484848 1.342066 2.447404 3.664131 15 H 4.637014 3.485832 2.136686 2.714290 4.038532 16 H 4.180519 2.773540 2.144638 3.460637 4.588139 17 O 4.955683 3.817422 3.837508 5.164506 6.009152 18 S 4.595701 3.796115 4.216907 5.462418 6.024463 19 O 4.616840 4.220238 4.675153 5.667010 5.991067 6 7 8 9 10 6 C 0.000000 7 H 2.131082 0.000000 8 H 3.442286 5.009759 0.000000 9 H 2.183810 4.304969 2.499183 0.000000 10 H 1.088778 2.497265 4.305688 2.458402 0.000000 11 C 3.665381 2.662994 4.616240 5.266599 4.570185 12 H 4.582368 3.742800 4.856988 5.945195 5.549595 13 H 4.038382 2.481716 5.569789 5.895343 4.768969 14 C 4.186868 4.616470 2.660201 4.568361 5.263939 15 H 4.848965 5.572958 2.477595 4.768238 5.895764 16 H 4.879556 4.866032 3.744372 5.554021 5.949945 17 O 5.896016 5.261277 5.632035 7.015097 6.824702 18 S 5.611927 4.657900 6.122587 7.031398 6.396113 19 O 5.469577 4.589478 6.377634 6.903941 6.081966 11 12 13 14 15 11 C 0.000000 12 H 1.080892 0.000000 13 H 1.078538 1.802415 0.000000 14 C 2.967679 2.749893 4.040285 0.000000 15 H 4.040119 3.755939 5.115461 1.079883 0.000000 16 H 2.759835 2.222105 3.767149 1.084797 1.801795 17 O 3.408198 2.970576 3.984608 3.177786 3.807696 18 S 3.391072 3.329750 3.669049 3.975016 4.748920 19 O 4.135774 4.374475 4.316312 4.682361 5.402761 16 17 18 19 16 H 0.000000 17 O 2.331973 0.000000 18 S 3.334629 1.407249 0.000000 19 O 4.302021 2.634148 1.404623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6485932 0.5258202 0.4770034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7068276855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000469 0.000026 0.000154 Rot= 1.000000 0.000159 0.000006 -0.000003 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) = -0.140147320881E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156579 -0.000039954 0.000257585 2 6 -0.000183403 -0.000000919 -0.000099906 3 6 0.000131403 -0.000050742 0.000092692 4 6 -0.000122844 0.000089689 -0.000111072 5 6 -0.000144871 0.000276832 -0.000094864 6 6 -0.000190616 -0.000297824 0.000043108 7 1 0.000099862 -0.000211521 0.000049953 8 1 -0.000081917 0.000231352 -0.000071899 9 1 -0.000149514 0.000083128 -0.000078536 10 1 -0.000012771 -0.000097783 -0.000011317 11 6 0.000164560 0.000142386 0.000153566 12 1 -0.000002567 -0.000022577 0.000010484 13 1 -0.000015255 -0.000038545 0.000000277 14 6 -0.000116103 -0.000050477 -0.000024183 15 1 -0.000026027 0.000048577 -0.000024467 16 1 0.000187065 -0.000027601 0.000007971 17 8 -0.000010616 -0.000425312 0.000033743 18 16 0.000104265 0.000084757 -0.000223567 19 8 0.000212772 0.000306536 0.000090432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425312 RMS 0.000140696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt207 Step number 1 out of a maximum of 20 Point Number: 103 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26066 NET REACTION COORDINATE UP TO THIS POINT = 25.69648 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.747129 -1.359596 0.564346 2 6 0 -0.874357 -0.235309 0.947623 3 6 0 -1.194935 1.089443 0.351650 4 6 0 -2.543365 1.245118 -0.223183 5 6 0 -3.349028 0.186735 -0.435169 6 6 0 -2.914154 -1.161034 -0.078511 7 1 0 -1.408264 -2.356921 0.843280 8 1 0 -2.845816 2.259070 -0.485891 9 1 0 -4.339054 0.292475 -0.875290 10 1 0 -3.570055 -1.986235 -0.352139 11 6 0 0.135675 -0.415401 1.814246 12 1 0 0.777489 0.385311 2.154832 13 1 0 0.369421 -1.367661 2.263576 14 6 0 -0.307673 2.095008 0.297684 15 1 0 -0.528545 3.061180 -0.131892 16 1 0 0.713825 2.020258 0.658021 17 8 0 2.611729 0.912492 -0.118884 18 16 0 2.652932 -0.444955 -0.485322 19 8 0 2.367080 -1.252536 -1.597528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473992 0.000000 3 C 2.519514 1.487590 0.000000 4 C 2.835265 2.519532 1.474087 0.000000 5 C 2.440543 2.866048 2.464565 1.346923 0.000000 6 C 1.347085 2.463877 2.864507 2.438848 1.460412 7 H 1.089629 2.190247 3.487784 3.924345 3.445459 8 H 3.924902 3.487627 2.189729 1.090225 2.133158 9 H 3.394107 3.950404 3.467856 2.134776 1.088595 10 H 2.134404 3.467262 3.949216 3.392987 2.185760 11 C 2.449225 1.342994 2.484807 3.753092 4.191132 12 H 3.456593 2.138017 2.763643 4.174002 4.876030 13 H 2.714265 2.135635 3.484255 4.636260 4.850385 14 C 3.751990 2.484740 1.342128 2.447843 3.664480 15 H 4.638206 3.485941 2.136735 2.714023 4.038506 16 H 4.181924 2.773766 2.145611 3.462175 4.589515 17 O 4.962744 3.821999 3.839714 5.166867 6.013100 18 S 4.615074 3.813010 4.226225 5.470518 6.035318 19 O 4.648858 4.244933 4.687442 5.677990 6.008033 6 7 8 9 10 6 C 0.000000 7 H 2.132498 0.000000 8 H 3.444959 5.014043 0.000000 9 H 2.185838 4.308400 2.499778 0.000000 10 H 1.089052 2.497954 4.308715 2.461212 0.000000 11 C 3.666054 2.663836 4.618735 5.268576 4.570905 12 H 4.583364 3.743998 4.859293 5.947206 5.550700 13 H 4.038556 2.481138 5.572297 5.897310 4.769074 14 C 4.187729 4.618295 2.661405 4.569138 5.265164 15 H 4.849853 5.575006 2.477588 4.768475 5.897092 16 H 4.881120 4.867986 3.746547 5.555886 5.951810 17 O 5.902247 5.270215 5.633184 7.019256 6.831653 18 S 5.627673 4.681251 6.127641 7.041572 6.412398 19 O 5.496109 4.629302 6.382899 6.919604 6.110554 11 12 13 14 15 11 C 0.000000 12 H 1.081232 0.000000 13 H 1.078579 1.803124 0.000000 14 C 2.966256 2.747660 4.038968 0.000000 15 H 4.039215 3.754345 5.114611 1.080189 0.000000 16 H 2.757454 2.217554 3.764893 1.085767 1.803043 17 O 3.410445 2.968525 3.987876 3.177228 3.805042 18 S 3.409614 3.343208 3.690833 3.978655 4.747598 19 O 4.161750 4.391987 4.348796 4.685316 5.398229 16 17 18 19 16 H 0.000000 17 O 2.330829 0.000000 18 S 3.338360 1.406641 0.000000 19 O 4.304874 2.633171 1.403888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6468943 0.5228655 0.4754702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.4950204982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000348 -0.000043 0.000194 Rot= 1.000000 0.000172 0.000017 0.000026 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) = -0.140376618222E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205440 0.000112450 -0.000002448 2 6 -0.000015615 -0.000015955 0.000128349 3 6 -0.000163961 0.000049062 -0.000102500 4 6 0.000086383 -0.000095811 0.000012791 5 6 0.000094447 -0.000342867 0.000134765 6 6 0.000016578 0.000373325 0.000030951 7 1 -0.000093149 0.000279274 -0.000078890 8 1 0.000122370 -0.000311351 0.000077074 9 1 0.000170032 -0.000080914 0.000055739 10 1 0.000023799 0.000159793 0.000022928 11 6 -0.000125202 0.000166153 -0.000040534 12 1 -0.000117386 -0.000180001 -0.000070080 13 1 0.000039542 0.000022015 0.000014812 14 6 0.000107806 -0.000020519 -0.000018485 15 1 0.000045322 -0.000085307 0.000096569 16 1 -0.000285615 -0.000004265 -0.000170081 17 8 -0.000005651 0.000115191 0.000218385 18 16 0.000224642 -0.000006368 0.000136502 19 8 0.000081096 -0.000133905 -0.000445847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445847 RMS 0.000150022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt208 Step number 1 out of a maximum of 20 Point Number: 104 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26155 NET REACTION COORDINATE UP TO THIS POINT = 25.95803 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754061 -1.357536 0.570433 2 6 0 -0.880338 -0.233449 0.951381 3 6 0 -1.198428 1.089041 0.349679 4 6 0 -2.546476 1.243891 -0.224531 5 6 0 -3.353801 0.186089 -0.432821 6 6 0 -2.920521 -1.160027 -0.072985 7 1 0 -1.416616 -2.353735 0.851809 8 1 0 -2.847605 2.256639 -0.489886 9 1 0 -4.343495 0.291308 -0.872600 10 1 0 -3.577611 -1.984733 -0.344330 11 6 0 0.127713 -0.411933 1.820253 12 1 0 0.769511 0.388197 2.159558 13 1 0 0.359462 -1.362616 2.274350 14 6 0 -0.309278 2.092629 0.290610 15 1 0 -0.528295 3.057404 -0.142017 16 1 0 0.711525 2.017194 0.650637 17 8 0 2.615665 0.906609 -0.108342 18 16 0 2.660716 -0.447823 -0.488509 19 8 0 2.380415 -1.243863 -1.612524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473799 0.000000 3 C 2.518570 1.487349 0.000000 4 C 2.833251 2.518198 1.473407 0.000000 5 C 2.438948 2.865318 2.464399 1.346886 0.000000 6 C 1.346709 2.463781 2.864010 2.437559 1.459192 7 H 1.088785 2.189319 3.486035 3.921480 3.442916 8 H 3.922037 3.485388 2.188136 1.089381 2.132291 9 H 3.392080 3.949144 3.467246 2.134640 1.088104 10 H 2.134363 3.467152 3.948448 3.391401 2.184122 11 C 2.448936 1.342744 2.484786 3.751557 4.189859 12 H 3.455621 2.137320 2.763987 4.172752 4.874728 13 H 2.714837 2.135970 3.484537 4.634950 4.849288 14 C 3.750911 2.484626 1.342112 2.447607 3.664337 15 H 4.637001 3.485565 2.136655 2.714533 4.038873 16 H 4.180233 2.773062 2.144753 3.460995 4.588432 17 O 4.968057 3.826851 3.845825 5.174453 6.021542 18 S 4.630247 3.828616 4.237629 5.481462 6.048087 19 O 4.676763 4.269316 4.701148 5.691195 6.026417 6 7 8 9 10 6 C 0.000000 7 H 2.131177 0.000000 8 H 3.442779 5.010331 0.000000 9 H 2.184174 4.305399 2.499336 0.000000 10 H 1.088823 2.497361 4.306197 2.458864 0.000000 11 C 3.665477 2.663349 4.616334 5.266661 4.570399 12 H 4.582312 3.742666 4.857381 5.945267 5.549569 13 H 4.038479 2.482014 5.570035 5.895471 4.769178 14 C 4.186951 4.616415 2.660672 4.568667 5.264031 15 H 4.849147 5.572901 2.478192 4.768730 5.895964 16 H 4.879561 4.865642 3.745068 5.554473 5.949964 17 O 5.909449 5.273616 5.640521 7.027987 6.839022 18 S 5.641817 4.696125 6.136425 7.053568 6.426477 19 O 5.520610 4.660708 6.391090 6.936513 6.136390 11 12 13 14 15 11 C 0.000000 12 H 1.080389 0.000000 13 H 1.078753 1.801850 0.000000 14 C 2.967086 2.749880 4.039945 0.000000 15 H 4.039449 3.755823 5.115028 1.079780 0.000000 16 H 2.758532 2.221224 3.766100 1.085057 1.802079 17 O 3.412908 2.969917 3.989618 3.181368 3.809402 18 S 3.427503 3.359739 3.710256 3.985196 4.751469 19 O 4.189360 4.414436 4.382482 4.689195 5.396655 16 17 18 19 16 H 0.000000 17 O 2.331352 0.000000 18 S 3.342650 1.407495 0.000000 19 O 4.305995 2.634851 1.405582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6466814 0.5198707 0.4737751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3144199724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000446 0.000008 0.000145 Rot= 1.000000 0.000168 -0.000003 0.000000 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) = -0.140604171299E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080891 -0.000020021 0.000186645 2 6 -0.000026559 -0.000061370 -0.000022118 3 6 0.000152903 0.000038009 0.000040735 4 6 -0.000185320 -0.000005478 -0.000093071 5 6 -0.000042009 0.000272525 -0.000070591 6 6 -0.000187822 -0.000181715 0.000043286 7 1 0.000081077 -0.000152831 0.000058285 8 1 -0.000048367 0.000135097 -0.000059671 9 1 -0.000095301 0.000051085 -0.000060332 10 1 0.000002084 -0.000054978 0.000003038 11 6 -0.000157932 -0.000151168 0.000197121 12 1 0.000172659 0.000177208 -0.000001940 13 1 -0.000010482 0.000027858 -0.000091672 14 6 -0.000082031 -0.000114466 0.000027513 15 1 -0.000022610 0.000076598 -0.000027954 16 1 0.000093726 -0.000027862 -0.000046884 17 8 -0.000014349 -0.000671736 -0.000078404 18 16 -0.000110814 -0.000217092 -0.000866875 19 8 0.000400255 0.000880340 0.000862888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880340 RMS 0.000247379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt209 Step number 1 out of a maximum of 20 Point Number: 105 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25988 NET REACTION COORDINATE UP TO THIS POINT = 26.21791 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764121 -1.357474 0.579808 2 6 0 -0.887093 -0.234419 0.956649 3 6 0 -1.199940 1.086851 0.348760 4 6 0 -2.547026 1.244052 -0.228759 5 6 0 -3.357054 0.187939 -0.434135 6 6 0 -2.928966 -1.158725 -0.066715 7 1 0 -1.430508 -2.353841 0.867546 8 1 0 -2.844541 2.257011 -0.499537 9 1 0 -4.345976 0.294615 -0.876219 10 1 0 -3.588425 -1.982750 -0.334940 11 6 0 0.118600 -0.411687 1.828698 12 1 0 0.763871 0.389119 2.162804 13 1 0 0.347294 -1.360811 2.286680 14 6 0 -0.307645 2.087366 0.286973 15 1 0 -0.522964 3.050786 -0.151594 16 1 0 0.712919 2.010542 0.649070 17 8 0 2.616469 0.901900 -0.102318 18 16 0 2.668083 -0.447327 -0.494927 19 8 0 2.395653 -1.236229 -1.621194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473920 0.000000 3 C 2.519209 1.487669 0.000000 4 C 2.834548 2.519216 1.474069 0.000000 5 C 2.440045 2.865899 2.464571 1.346736 0.000000 6 C 1.346981 2.463912 2.864396 2.438334 1.460055 7 H 1.089421 2.189792 3.487214 3.923433 3.444793 8 H 3.923876 3.487020 2.189428 1.089919 2.132605 9 H 3.393433 3.950083 3.467817 2.134680 1.088478 10 H 2.134436 3.467284 3.949020 3.392350 2.185238 11 C 2.449261 1.342874 2.484831 3.752354 4.190482 12 H 3.456473 2.137589 2.762994 4.172831 4.875098 13 H 2.715050 2.135755 3.484324 4.635712 4.850119 14 C 3.751533 2.484937 1.342027 2.447853 3.664248 15 H 4.637692 3.486168 2.136748 2.714234 4.038290 16 H 4.181395 2.773895 2.145325 3.461984 4.589106 17 O 4.975906 3.832438 3.847422 5.176363 6.025182 18 S 4.650576 3.845995 4.245835 5.488986 6.058839 19 O 4.707742 4.292472 4.712294 5.702696 6.044088 6 7 8 9 10 6 C 0.000000 7 H 2.132258 0.000000 8 H 3.444084 5.012820 0.000000 9 H 2.185271 4.307550 2.499440 0.000000 10 H 1.088967 2.498057 4.307672 2.460337 0.000000 11 C 3.665831 2.663740 4.617666 5.267625 4.570733 12 H 4.582970 3.743904 4.857748 5.946017 5.550402 13 H 4.038958 2.482061 5.571306 5.896706 4.769652 14 C 4.187305 4.617597 2.661431 4.568927 5.264612 15 H 4.849333 5.574251 2.478076 4.768331 5.896368 16 H 4.880567 4.867222 3.746407 5.555478 5.951153 17 O 5.916020 5.283797 5.640633 7.031597 6.846607 18 S 5.658304 4.721183 6.140235 7.063489 6.444145 19 O 5.547430 4.699191 6.396911 6.953275 6.166112 11 12 13 14 15 11 C 0.000000 12 H 1.081337 0.000000 13 H 1.078371 1.803090 0.000000 14 C 2.967132 2.747896 4.039517 0.000000 15 H 4.040035 3.754578 5.115146 1.080223 0.000000 16 H 2.758973 2.218783 3.765829 1.085619 1.802936 17 O 3.419603 2.970832 3.997040 3.179201 3.804757 18 S 3.449691 3.374789 3.736021 3.986351 4.747363 19 O 4.215044 4.429798 4.413930 4.689905 5.390413 16 17 18 19 16 H 0.000000 17 O 2.327482 0.000000 18 S 3.342531 1.406137 0.000000 19 O 4.304325 2.631984 1.401806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6460947 0.5169540 0.4722429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.1392593351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000372 -0.000076 0.000183 Rot= 1.000000 0.000159 0.000016 0.000039 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) = -0.140784543079E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130058 0.000035527 0.000106873 2 6 -0.000101197 0.000092144 0.000115319 3 6 -0.000186215 -0.000062968 -0.000057931 4 6 0.000220413 0.000056738 -0.000019044 5 6 -0.000083964 -0.000320365 0.000082214 6 6 -0.000021730 0.000177340 0.000059252 7 1 -0.000062132 0.000164645 -0.000073453 8 1 0.000082004 -0.000138458 0.000054184 9 1 0.000104590 -0.000036886 0.000014282 10 1 0.000031675 0.000092070 0.000003439 11 6 0.000009088 0.000281509 -0.000160557 12 1 -0.000122566 -0.000197916 -0.000019021 13 1 0.000027705 -0.000044535 0.000054943 14 6 0.000111360 0.000025485 -0.000105347 15 1 0.000033259 -0.000102338 0.000133076 16 1 -0.000191517 -0.000007132 -0.000110521 17 8 -0.000011930 0.000436275 0.000354444 18 16 0.000569935 0.000809059 0.001563267 19 8 -0.000278720 -0.001260194 -0.001995419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995419 RMS 0.000419888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt210 Step number 1 out of a maximum of 20 Point Number: 106 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 26.47559 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771153 -1.356205 0.588956 2 6 0 -0.891337 -0.233046 0.959464 3 6 0 -1.201627 1.085806 0.345727 4 6 0 -2.547262 1.242742 -0.234085 5 6 0 -3.360185 0.187226 -0.433603 6 6 0 -2.935368 -1.158254 -0.058790 7 1 0 -1.440764 -2.351848 0.881801 8 1 0 -2.841963 2.254962 -0.510731 9 1 0 -4.348349 0.294261 -0.876982 10 1 0 -3.597017 -1.981977 -0.322473 11 6 0 0.116175 -0.409359 1.829426 12 1 0 0.763907 0.390560 2.160281 13 1 0 0.341688 -1.357259 2.292574 14 6 0 -0.307221 2.084699 0.281009 15 1 0 -0.520248 3.046821 -0.160719 16 1 0 0.712052 2.007423 0.645745 17 8 0 2.617108 0.897157 -0.090856 18 16 0 2.672825 -0.450267 -0.494209 19 8 0 2.405502 -1.225280 -1.639570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474055 0.000000 3 C 2.519314 1.487389 0.000000 4 C 2.834478 2.518848 1.473616 0.000000 5 C 2.439843 2.865742 2.464585 1.347133 0.000000 6 C 1.346906 2.463922 2.864489 2.438470 1.459888 7 H 1.089137 2.190256 3.487410 3.923087 3.444033 8 H 3.923834 3.486631 2.188869 1.089940 2.133080 9 H 3.393369 3.949876 3.467481 2.134678 1.088352 10 H 2.134497 3.467395 3.949137 3.392435 2.184922 11 C 2.448936 1.342758 2.484650 3.752520 4.190739 12 H 3.456411 2.137915 2.763928 4.174091 4.876240 13 H 2.714113 2.135740 3.484336 4.635735 4.849880 14 C 3.752032 2.484640 1.342362 2.447855 3.664923 15 H 4.638255 3.485691 2.136900 2.714566 4.039430 16 H 4.181331 2.772901 2.145124 3.461498 4.589251 17 O 4.979620 3.832717 3.848237 5.177901 6.029056 18 S 4.662929 3.855334 4.251633 5.493928 6.066900 19 O 4.735812 4.313774 4.721641 5.709324 6.057448 6 7 8 9 10 6 C 0.000000 7 H 2.131482 0.000000 8 H 3.444273 5.012504 0.000000 9 H 2.185350 4.306885 2.499537 0.000000 10 H 1.088958 2.497300 4.307806 2.460333 0.000000 11 C 3.665803 2.663703 4.617956 5.267988 4.570732 12 H 4.583419 3.743780 4.859279 5.947218 5.550735 13 H 4.038268 2.481254 5.571560 5.896614 4.768872 14 C 4.188002 4.618313 2.660969 4.569171 5.265435 15 H 4.850345 5.574928 2.477885 4.769065 5.897583 16 H 4.880733 4.867606 3.745629 5.555294 5.951541 17 O 5.920788 5.288518 5.641045 7.035558 6.852621 18 S 5.669450 4.736140 6.142591 7.070907 6.456512 19 O 5.570300 4.735000 6.397050 6.964556 6.191734 11 12 13 14 15 11 C 0.000000 12 H 1.081154 0.000000 13 H 1.078831 1.802954 0.000000 14 C 2.966005 2.747560 4.039127 0.000000 15 H 4.038674 3.753906 5.114440 1.079899 0.000000 16 H 2.756267 2.216022 3.764346 1.085322 1.802580 17 O 3.413083 2.959495 3.992576 3.178088 3.803806 18 S 3.455056 3.375985 3.744728 3.988444 4.747268 19 O 4.235643 4.443494 4.442803 4.690783 5.384965 16 17 18 19 16 H 0.000000 17 O 2.324761 0.000000 18 S 3.344304 1.407604 0.000000 19 O 4.305903 2.635911 1.408530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6456899 0.5148436 0.4712831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.9889864218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000238 -0.000038 0.000067 Rot= 1.000000 0.000189 -0.000011 0.000010 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) = -0.140896079152E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131071 0.000166236 0.000116939 2 6 -0.000035280 -0.000182009 -0.000072476 3 6 0.000233442 0.000236382 -0.000087857 4 6 -0.000251560 -0.000203236 -0.000076666 5 6 0.000230009 0.000144368 0.000047885 6 6 -0.000171832 0.000212356 0.000041592 7 1 0.000059802 0.000077480 0.000006643 8 1 0.000035968 -0.000169989 0.000023585 9 1 0.000050730 -0.000055901 0.000007807 10 1 0.000042272 0.000061699 0.000000470 11 6 -0.000088461 0.000016071 0.000325903 12 1 -0.000036957 -0.000122479 -0.000112172 13 1 0.000064543 0.000106442 -0.000114535 14 6 -0.000259164 -0.000268312 0.000043470 15 1 0.000004375 0.000001099 0.000020855 16 1 -0.000023221 -0.000010463 -0.000095016 17 8 -0.000001954 -0.000643343 -0.000118979 18 16 -0.000639868 -0.001805755 -0.003110231 19 8 0.000918226 0.002439352 0.003152784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152784 RMS 0.000741729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt211 Step number 1 out of a maximum of 20 Point Number: 107 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25183 NET REACTION COORDINATE UP TO THIS POINT = 26.72742 # OF POINTS ALONG THE PATH = 211 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782561 -1.355888 0.597587 2 6 0 -0.896438 -0.235782 0.962178 3 6 0 -1.201329 1.082499 0.344086 4 6 0 -2.545878 1.241963 -0.238694 5 6 0 -3.362730 0.189452 -0.434775 6 6 0 -2.945500 -1.156014 -0.051484 7 1 0 -1.459412 -2.350862 0.901250 8 1 0 -2.835775 2.253206 -0.523550 9 1 0 -4.350125 0.297882 -0.879854 10 1 0 -3.613943 -1.977759 -0.305678 11 6 0 0.109109 -0.412251 1.834334 12 1 0 0.760460 0.386386 2.159221 13 1 0 0.331064 -1.357761 2.302875 14 6 0 -0.305153 2.078745 0.277931 15 1 0 -0.514421 3.038321 -0.171739 16 1 0 0.713611 2.000792 0.644075 17 8 0 2.619020 0.894026 -0.084391 18 16 0 2.679093 -0.447836 -0.502484 19 8 0 2.417831 -1.218041 -1.640369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474034 0.000000 3 C 2.519489 1.487570 0.000000 4 C 2.833874 2.519221 1.474067 0.000000 5 C 2.439422 2.866165 2.464916 1.346653 0.000000 6 C 1.346726 2.464345 2.865231 2.438245 1.459888 7 H 1.089317 2.189570 3.487838 3.922789 3.443949 8 H 3.923234 3.487618 2.189694 1.089861 2.131817 9 H 3.392664 3.950422 3.468222 2.134872 1.088485 10 H 2.134612 3.467964 3.950706 3.392912 2.185538 11 C 2.449165 1.342730 2.484425 3.752709 4.191011 12 H 3.455600 2.136660 2.761867 4.172994 4.875274 13 H 2.715773 2.136134 3.484244 4.636263 4.851053 14 C 3.752548 2.484924 1.341646 2.447030 3.664172 15 H 4.637791 3.485894 2.136154 2.712601 4.037091 16 H 4.183340 2.774115 2.144820 3.461123 4.589274 17 O 4.990102 3.837996 3.848919 5.178903 6.033285 18 S 4.684130 3.869706 4.256323 5.497757 6.075718 19 O 4.761380 4.326946 4.725343 5.714431 6.070369 6 7 8 9 10 6 C 0.000000 7 H 2.131625 0.000000 8 H 3.443496 5.012173 0.000000 9 H 2.184715 4.306321 2.498699 0.000000 10 H 1.089355 2.497575 4.307444 2.459712 0.000000 11 C 3.666079 2.662540 4.619159 5.268384 4.570731 12 H 4.582615 3.742038 4.859547 5.946586 5.549802 13 H 4.039751 2.481251 5.572848 5.897834 4.769908 14 C 4.188509 4.619769 2.660236 4.568778 5.267249 15 H 4.849438 5.575626 2.475654 4.766975 5.897968 16 H 4.882451 4.870839 3.745025 5.555509 5.954714 17 O 5.930230 5.304187 5.638707 7.039682 6.866290 18 S 5.686912 4.766467 6.140834 7.078729 6.479329 19 O 5.594079 4.772434 6.395093 6.977222 6.224216 11 12 13 14 15 11 C 0.000000 12 H 1.080569 0.000000 13 H 1.078325 1.801962 0.000000 14 C 2.966322 2.745699 4.039152 0.000000 15 H 4.039748 3.753859 5.115085 1.080177 0.000000 16 H 2.757701 2.214537 3.765348 1.085366 1.802799 17 O 3.418701 2.957319 4.000541 3.175787 3.797905 18 S 3.473730 3.385521 3.769781 3.987278 4.739326 19 O 4.248889 4.444991 4.463552 4.686503 5.373229 16 17 18 19 16 H 0.000000 17 O 2.320813 0.000000 18 S 3.342677 1.406770 0.000000 19 O 4.299294 2.631040 1.398663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6480699 0.5124540 0.4700191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.9201177791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000403 -0.000163 0.000189 Rot= 1.000000 0.000183 -0.000001 0.000054 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) = -0.140920293759E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037715 0.000001469 0.000553572 2 6 -0.000333381 0.000024287 0.000035077 3 6 -0.000581150 -0.000398833 -0.000147953 4 6 0.000226259 0.000057528 -0.000266681 5 6 -0.000198076 -0.000426497 0.000014962 6 6 -0.000456514 0.000126449 0.000229920 7 1 0.000078619 0.000073255 -0.000204363 8 1 0.000090933 -0.000037718 0.000174754 9 1 0.000120330 0.000023656 -0.000028455 10 1 0.000251173 0.000222461 -0.000138259 11 6 -0.000157134 0.000036882 -0.000007838 12 1 0.000189460 0.000128880 0.000089459 13 1 0.000054683 -0.000129632 -0.000073436 14 6 0.000414847 0.000274814 -0.000436127 15 1 0.000013392 0.000017789 0.000272725 16 1 -0.000035957 0.000026390 0.000008713 17 8 0.000036290 -0.000306044 0.000156453 18 16 0.001065263 0.003209227 0.004247077 19 8 -0.000816752 -0.002924363 -0.004479601 ------------------------------------------------------------------- Cartesian Forces: Max 0.004479601 RMS 0.001037103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt212 Step number 1 out of a maximum of 20 Point Number: 108 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24600 NET REACTION COORDINATE UP TO THIS POINT = 26.97342 # OF POINTS ALONG THE PATH = 212 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790598 -1.355568 0.608594 2 6 0 -0.899879 -0.236436 0.964948 3 6 0 -1.201122 1.079930 0.341120 4 6 0 -2.543197 1.240478 -0.246151 5 6 0 -3.363781 0.189465 -0.436782 6 6 0 -2.952584 -1.154841 -0.042720 7 1 0 -1.474027 -2.350552 0.919645 8 1 0 -2.827153 2.251591 -0.538167 9 1 0 -4.349117 0.300645 -0.885663 10 1 0 -3.625127 -1.974312 -0.291482 11 6 0 0.108142 -0.414264 1.834410 12 1 0 0.766476 0.381306 2.154674 13 1 0 0.324606 -1.360370 2.304798 14 6 0 -0.300983 2.073938 0.272814 15 1 0 -0.505771 3.033057 -0.179062 16 1 0 0.716270 1.993532 0.643863 17 8 0 2.618579 0.891857 -0.079343 18 16 0 2.681467 -0.448056 -0.498539 19 8 0 2.424003 -1.206948 -1.657233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474051 0.000000 3 C 2.520054 1.487524 0.000000 4 C 2.834863 2.519629 1.473712 0.000000 5 C 2.440255 2.866540 2.464782 1.346969 0.000000 6 C 1.347113 2.464237 2.865162 2.438551 1.459974 7 H 1.089478 2.191161 3.489610 3.923990 3.444234 8 H 3.924424 3.487695 2.188586 1.090071 2.133216 9 H 3.394387 3.951008 3.467297 2.133918 1.088458 10 H 2.135060 3.467825 3.950238 3.392271 2.184341 11 C 2.448243 1.343016 2.485297 3.754531 4.192499 12 H 3.456258 2.138642 2.765591 4.178047 4.879700 13 H 2.711313 2.134898 3.484099 4.636383 4.849995 14 C 3.754093 2.485066 1.342747 2.447755 3.665446 15 H 4.640174 3.486210 2.137477 2.714581 4.039883 16 H 4.183552 2.772686 2.145394 3.461697 4.590127 17 O 4.996500 3.839679 3.847373 5.176224 6.034049 18 S 4.695603 3.874611 4.256086 5.496541 6.079085 19 O 4.787372 4.343492 4.729140 5.714379 6.077657 6 7 8 9 10 6 C 0.000000 7 H 2.131198 0.000000 8 H 3.444558 5.013570 0.000000 9 H 2.186160 4.307450 2.498663 0.000000 10 H 1.088912 2.497122 4.307653 2.460212 0.000000 11 C 3.666077 2.662568 4.620807 5.270394 4.570609 12 H 4.584724 3.742753 4.864517 5.951424 5.551468 13 H 4.036467 2.476730 5.573356 5.897602 4.766339 14 C 4.189936 4.622828 2.659095 4.568810 5.268463 15 H 4.852213 5.579240 2.475573 4.768298 5.900574 16 H 4.883046 4.872836 3.744280 5.555489 5.955367 17 O 5.935333 5.316072 5.631641 7.039067 6.873412 18 S 5.696477 4.785277 6.134701 7.080927 6.491954 19 O 5.614006 4.810694 6.386583 6.981641 6.248689 11 12 13 14 15 11 C 0.000000 12 H 1.081158 0.000000 13 H 1.078536 1.803115 0.000000 14 C 2.965993 2.746975 4.039158 0.000000 15 H 4.039180 3.754559 5.114811 1.079832 0.000000 16 H 2.754034 2.210055 3.763080 1.085793 1.803109 17 O 3.416240 2.946486 4.002370 3.169412 3.788963 18 S 3.473585 3.375584 3.774362 3.981262 4.730613 19 O 4.264168 4.449785 4.486502 4.681329 5.361549 16 17 18 19 16 H 0.000000 17 O 2.314194 0.000000 18 S 3.335931 1.405364 0.000000 19 O 4.295867 2.632979 1.408821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6478792 0.5110092 0.4696817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8095009411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000058 -0.000187 0.000028 Rot= 1.000000 0.000136 -0.000001 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) = -0.141145554831E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000616732 0.000174263 0.000289262 2 6 -0.000015633 -0.000071360 0.000172242 3 6 0.000561329 0.000390525 -0.000245785 4 6 0.000157255 -0.000084815 -0.000205809 5 6 0.000151870 0.000045779 0.000082711 6 6 -0.000226265 0.000422817 0.000285701 7 1 0.000200226 0.000253483 -0.000194495 8 1 -0.000043316 -0.000213716 0.000132275 9 1 0.000081305 -0.000193262 0.000008312 10 1 0.000191013 -0.000028455 -0.000139417 11 6 -0.000205027 0.000105968 -0.000096186 12 1 -0.000152620 -0.000103532 -0.000060653 13 1 0.000189856 -0.000004075 0.000009990 14 6 -0.000320305 -0.000728665 0.000072650 15 1 -0.000038962 0.000008763 0.000129258 16 1 -0.000227097 0.000080091 -0.000150387 17 8 -0.000037467 0.001589138 0.000717218 18 16 -0.000616003 -0.004012198 -0.004194000 19 8 0.000966574 0.002369252 0.003387114 ------------------------------------------------------------------- Cartesian Forces: Max 0.004194000 RMS 0.001006867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt213 Step number 1 out of a maximum of 20 Point Number: 109 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23735 NET REACTION COORDINATE UP TO THIS POINT = 27.21077 # OF POINTS ALONG THE PATH = 213 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802119 -1.354661 0.620176 2 6 0 -0.903714 -0.238545 0.967429 3 6 0 -1.200078 1.076701 0.338370 4 6 0 -2.539544 1.238907 -0.254652 5 6 0 -3.364792 0.190583 -0.439988 6 6 0 -2.962058 -1.152732 -0.033789 7 1 0 -1.492066 -2.348367 0.942411 8 1 0 -2.817662 2.248581 -0.557410 9 1 0 -4.347583 0.301556 -0.894322 10 1 0 -3.639073 -1.971158 -0.274315 11 6 0 0.106814 -0.418242 1.832696 12 1 0 0.773400 0.374743 2.143941 13 1 0 0.321147 -1.363288 2.306342 14 6 0 -0.298918 2.068420 0.272925 15 1 0 -0.498156 3.026632 -0.183540 16 1 0 0.716428 1.986905 0.648947 17 8 0 2.619738 0.892639 -0.068054 18 16 0 2.685237 -0.445844 -0.506697 19 8 0 2.431231 -1.201729 -1.657634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474256 0.000000 3 C 2.520593 1.487757 0.000000 4 C 2.834733 2.520375 1.473824 0.000000 5 C 2.440015 2.867382 2.465164 1.346984 0.000000 6 C 1.346813 2.464743 2.865912 2.438696 1.460030 7 H 1.089689 2.190464 3.490160 3.924119 3.444474 8 H 3.924460 3.489145 2.189133 1.090162 2.132720 9 H 3.393544 3.951969 3.468020 2.134668 1.088398 10 H 2.134147 3.467862 3.951395 3.393209 2.185360 11 C 2.447675 1.342440 2.485123 3.755846 4.193783 12 H 3.456298 2.138461 2.765402 4.180386 4.882135 13 H 2.711363 2.134952 3.484335 4.638283 4.852112 14 C 3.754687 2.483989 1.341595 2.446801 3.665256 15 H 4.641336 3.485769 2.137127 2.714458 4.040611 16 H 4.184491 2.771086 2.144277 3.460830 4.590088 17 O 5.007677 3.842722 3.845784 5.174255 6.037037 18 S 4.715098 3.885433 4.257694 5.495476 6.083777 19 O 4.809684 4.352073 4.728814 5.712589 6.084002 6 7 8 9 10 6 C 0.000000 7 H 2.131522 0.000000 8 H 3.444410 5.013841 0.000000 9 H 2.185212 4.306931 2.499015 0.000000 10 H 1.089047 2.496467 4.308254 2.460004 0.000000 11 C 3.666227 2.659776 4.623540 5.272228 4.569761 12 H 4.585775 3.740500 4.868705 5.954902 5.551678 13 H 4.037324 2.473546 5.576630 5.900253 4.765778 14 C 4.190729 4.623832 2.658192 4.569022 5.270133 15 H 4.853897 5.580882 2.474924 4.769626 5.903516 16 H 4.884128 4.874234 3.743469 5.555743 5.957269 17 O 5.944843 5.332176 5.625244 7.040998 6.885971 18 S 5.710978 4.813457 6.127348 7.083037 6.509799 19 O 5.632659 4.844304 6.376991 6.985330 6.273292 11 12 13 14 15 11 C 0.000000 12 H 1.081682 0.000000 13 H 1.078606 1.803236 0.000000 14 C 2.963274 2.742099 4.036816 0.000000 15 H 4.037122 3.750538 5.112941 1.079919 0.000000 16 H 2.749113 2.199390 3.758590 1.085801 1.802576 17 O 3.412630 2.927473 4.001310 3.165009 3.780017 18 S 3.481636 3.369624 3.787323 3.979261 4.721918 19 O 4.266049 4.436850 4.493514 4.677034 5.351009 16 17 18 19 16 H 0.000000 17 O 2.309566 0.000000 18 S 3.336164 1.410048 0.000000 19 O 4.292814 2.636034 1.400192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6496902 0.5094711 0.4689323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.7731522930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000104 -0.000229 0.000042 Rot= 1.000000 0.000152 -0.000001 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) = -0.141224903888E-01 A.U. after 14 cycles NFock= 13 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208048 0.000179815 0.000685425 2 6 -0.000704859 -0.000031695 -0.000347542 3 6 -0.000534083 -0.000601028 0.000000355 4 6 0.000081693 -0.000222575 -0.000435588 5 6 0.000217448 -0.000205406 0.000011706 6 6 -0.000412559 0.000399372 0.000302114 7 1 0.000127742 0.000261756 -0.000334570 8 1 0.000004558 -0.000205956 0.000251465 9 1 0.000057617 -0.000032435 0.000047330 10 1 0.000152295 0.000110080 -0.000230198 11 6 0.000603754 0.000096420 0.000275483 12 1 -0.000314737 -0.000208252 -0.000019907 13 1 0.000116541 0.000030706 0.000026112 14 6 0.000704912 0.000338113 -0.000294711 15 1 -0.000106492 0.000027794 0.000214379 16 1 -0.000109962 0.000127792 -0.000063727 17 8 0.000143648 -0.003452111 -0.001088441 18 16 0.000708494 0.005108789 0.004197714 19 8 -0.000527962 -0.001721180 -0.003197399 ------------------------------------------------------------------- Cartesian Forces: Max 0.005108789 RMS 0.001148380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt214 Step number 1 out of a maximum of 20 Point Number: 110 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23990 NET REACTION COORDINATE UP TO THIS POINT = 27.45068 # OF POINTS ALONG THE PATH = 214 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813541 -1.353764 0.631869 2 6 0 -0.907840 -0.241132 0.969313 3 6 0 -1.199877 1.073224 0.337610 4 6 0 -2.535723 1.236759 -0.262606 5 6 0 -3.365262 0.191421 -0.443753 6 6 0 -2.971725 -1.150395 -0.025005 7 1 0 -1.511518 -2.346466 0.964014 8 1 0 -2.807230 2.244958 -0.575770 9 1 0 -4.345148 0.304026 -0.904495 10 1 0 -3.655130 -1.966012 -0.257570 11 6 0 0.107541 -0.423133 1.829486 12 1 0 0.777826 0.365815 2.136308 13 1 0 0.320356 -1.367971 2.304262 14 6 0 -0.296035 2.063866 0.272803 15 1 0 -0.493266 3.021585 -0.184581 16 1 0 0.716822 1.982020 0.653817 17 8 0 2.621749 0.889422 -0.072223 18 16 0 2.687897 -0.443700 -0.502147 19 8 0 2.438313 -1.191494 -1.667723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473809 0.000000 3 C 2.520603 1.487234 0.000000 4 C 2.834156 2.520275 1.473596 0.000000 5 C 2.439754 2.867539 2.465157 1.346730 0.000000 6 C 1.346935 2.464762 2.866255 2.438249 1.459689 7 H 1.089494 2.190180 3.490528 3.923403 3.443697 8 H 3.923851 3.489356 2.188791 1.090070 2.132098 9 H 3.393776 3.952650 3.468028 2.134486 1.088641 10 H 2.134807 3.468149 3.952146 3.392762 2.184766 11 C 2.447635 1.343138 2.484778 3.757517 4.195909 12 H 3.454775 2.138161 2.765331 4.182456 4.883883 13 H 2.711202 2.135491 3.484001 4.640110 4.854593 14 C 3.756587 2.484441 1.342573 2.446829 3.666014 15 H 4.642564 3.485494 2.137310 2.713544 4.040465 16 H 4.186965 2.771547 2.144676 3.460390 4.590677 17 O 5.019903 3.849799 3.847931 5.172660 6.039002 18 S 4.730450 3.890444 4.256881 5.492497 6.086667 19 O 4.836602 4.365076 4.731462 5.710674 6.090323 6 7 8 9 10 6 C 0.000000 7 H 2.130951 0.000000 8 H 3.443664 5.013081 0.000000 9 H 2.185208 4.306495 2.498092 0.000000 10 H 1.089201 2.496415 4.307255 2.459209 0.000000 11 C 3.667414 2.658872 4.625998 5.275401 4.570992 12 H 4.585772 3.737892 4.872287 5.957782 5.551502 13 H 4.038642 2.471736 5.579394 5.904119 4.767088 14 C 4.192790 4.626683 2.656873 4.569287 5.273019 15 H 4.855270 5.583197 2.471965 4.768689 5.905831 16 H 4.886534 4.878270 3.741653 5.555857 5.960835 17 O 5.953994 5.350575 5.618261 7.040811 6.898338 18 S 5.723496 4.837895 6.118065 7.084116 6.527729 19 O 5.654089 4.884789 6.365319 6.988164 6.302259 11 12 13 14 15 11 C 0.000000 12 H 1.079751 0.000000 13 H 1.078620 1.800973 0.000000 14 C 2.961638 2.740293 4.035377 0.000000 15 H 4.035285 3.749042 5.111216 1.079503 0.000000 16 H 2.745576 2.193997 3.755476 1.085242 1.802199 17 O 3.414754 2.924351 4.004987 3.164147 3.776515 18 S 3.477812 3.356357 3.786220 3.973950 4.714748 19 O 4.272394 4.433179 4.504836 4.673292 5.342649 16 17 18 19 16 H 0.000000 17 O 2.312932 0.000000 18 S 3.332492 1.402292 0.000000 19 O 4.292350 2.628588 1.407144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6522607 0.5079323 0.4683953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.7267092471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000147 -0.000210 0.000049 Rot= 1.000000 0.000107 0.000004 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) = -0.141277264582E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469985 0.000054475 0.000563406 2 6 0.000044191 -0.000107282 0.000279016 3 6 0.000230941 0.000239781 -0.000370814 4 6 0.000253401 0.000084138 -0.000468587 5 6 -0.000097225 -0.000313005 -0.000152354 6 6 -0.000459981 0.000292973 0.000438851 7 1 0.000229357 0.000145147 -0.000318263 8 1 -0.000035792 -0.000092305 0.000289625 9 1 0.000121323 -0.000049814 0.000111660 10 1 0.000288705 0.000087007 -0.000229213 11 6 -0.000436511 -0.000496615 -0.000203856 12 1 0.000248313 0.000497021 0.000125515 13 1 0.000042792 -0.000040676 -0.000001255 14 6 -0.000281828 -0.000481157 0.000078472 15 1 -0.000087853 0.000162221 0.000028811 16 1 0.000072900 0.000107114 -0.000064793 17 8 -0.000126559 0.004537283 0.001900498 18 16 -0.000233412 -0.005890655 -0.004077682 19 8 0.000697223 0.001264349 0.002070962 ------------------------------------------------------------------- Cartesian Forces: Max 0.005890655 RMS 0.001223914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt215 Step number 1 out of a maximum of 20 Point Number: 111 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23665 NET REACTION COORDINATE UP TO THIS POINT = 27.68733 # OF POINTS ALONG THE PATH = 215 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823155 -1.352383 0.644165 2 6 0 -0.910351 -0.242315 0.971902 3 6 0 -1.198958 1.070593 0.334698 4 6 0 -2.531598 1.234528 -0.272492 5 6 0 -3.365290 0.191196 -0.448159 6 6 0 -2.979518 -1.148497 -0.015945 7 1 0 -1.527495 -2.344072 0.984742 8 1 0 -2.796733 2.241484 -0.594998 9 1 0 -4.341686 0.305249 -0.915370 10 1 0 -3.666565 -1.962124 -0.243133 11 6 0 0.109229 -0.426776 1.826234 12 1 0 0.789758 0.362006 2.121251 13 1 0 0.321000 -1.371299 2.302036 14 6 0 -0.295792 2.061399 0.274029 15 1 0 -0.491116 3.019212 -0.184581 16 1 0 0.715633 1.980854 0.660760 17 8 0 2.621982 0.892357 -0.057512 18 16 0 2.690182 -0.443278 -0.509210 19 8 0 2.443237 -1.188026 -1.671519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474068 0.000000 3 C 2.521152 1.487633 0.000000 4 C 2.834478 2.521513 1.473596 0.000000 5 C 2.440080 2.869013 2.465603 1.347013 0.000000 6 C 1.347030 2.465453 2.866654 2.438291 1.459592 7 H 1.089428 2.190528 3.491480 3.923677 3.443585 8 H 3.924190 3.490398 2.188197 1.090077 2.132721 9 H 3.394539 3.954199 3.467731 2.133839 1.088413 10 H 2.134770 3.468540 3.952258 3.392285 2.183939 11 C 2.447068 1.342926 2.485587 3.760126 4.198456 12 H 3.456621 2.139293 2.765657 4.186013 4.888299 13 H 2.710405 2.135435 3.484756 4.642827 4.857334 14 C 3.758158 2.484313 1.342046 2.445655 3.666202 15 H 4.644566 3.485795 2.137243 2.712267 4.040795 16 H 4.190011 2.771843 2.144889 3.460126 4.592005 17 O 5.028962 3.850266 3.845151 5.169399 6.040833 18 S 4.746257 3.898450 4.257863 5.489813 6.088926 19 O 4.857109 4.373625 4.732003 5.707454 6.094083 6 7 8 9 10 6 C 0.000000 7 H 2.130526 0.000000 8 H 3.443935 5.013369 0.000000 9 H 2.185829 4.306855 2.497703 0.000000 10 H 1.088870 2.495833 4.307057 2.459405 0.000000 11 C 3.668087 2.657630 4.628887 5.278532 4.571235 12 H 4.588754 3.739542 4.875794 5.962886 5.554341 13 H 4.039318 2.469511 5.582586 5.907889 4.767351 14 C 4.194032 4.629296 2.653742 4.568150 5.274307 15 H 4.856993 5.586252 2.467625 4.767235 5.907674 16 H 4.889265 4.882783 3.739194 5.555926 5.963871 17 O 5.961847 5.364600 5.609948 7.040830 6.908571 18 S 5.734644 4.861452 6.109136 7.083249 6.541095 19 O 5.669988 4.915168 6.354348 6.988334 6.322120 11 12 13 14 15 11 C 0.000000 12 H 1.082743 0.000000 13 H 1.078591 1.804650 0.000000 14 C 2.960473 2.734700 4.034435 0.000000 15 H 4.034677 3.744094 5.110712 1.079759 0.000000 16 H 2.742761 2.181558 3.753192 1.085831 1.802507 17 O 3.406250 2.895743 3.998266 3.160694 3.772405 18 S 3.480789 3.343563 3.791748 3.975287 4.713266 19 O 4.273333 4.418336 4.508505 4.673992 5.340624 16 17 18 19 16 H 0.000000 17 O 2.309742 0.000000 18 S 3.338276 1.411595 0.000000 19 O 4.297201 2.639121 1.402353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6513904 0.5068056 0.4678656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6407339262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000000 -0.000090 -0.000052 Rot= 1.000000 0.000124 -0.000002 0.000037 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) = -0.141426155365E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575814 0.000255709 0.000495724 2 6 -0.000342217 -0.000159704 -0.000110681 3 6 -0.000177199 -0.000346786 0.000024352 4 6 0.000155368 -0.000273968 -0.000450241 5 6 0.000300063 0.000103594 -0.000112647 6 6 -0.000310225 0.000430544 0.000352507 7 1 0.000265280 0.000138488 -0.000255406 8 1 -0.000124909 -0.000138597 0.000254327 9 1 -0.000019888 -0.000151136 0.000150373 10 1 0.000183332 -0.000076065 -0.000181543 11 6 0.000727748 0.000457677 -0.000160907 12 1 -0.000676261 -0.000578812 -0.000024094 13 1 0.000014740 0.000149639 0.000145404 14 6 0.000420235 0.000141518 0.000073405 15 1 -0.000043752 0.000034478 0.000026376 16 1 -0.000127071 0.000099089 -0.000132023 17 8 0.000176594 -0.004848710 -0.001704309 18 16 0.000300458 0.005141950 0.003043267 19 8 -0.000146483 -0.000378908 -0.001433884 ------------------------------------------------------------------- Cartesian Forces: Max 0.005141950 RMS 0.001095867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt216 Step number 1 out of a maximum of 20 Point Number: 112 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23511 NET REACTION COORDINATE UP TO THIS POINT = 27.92244 # OF POINTS ALONG THE PATH = 216 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.835078 -1.351046 0.656371 2 6 0 -0.913993 -0.245114 0.973377 3 6 0 -1.198529 1.067506 0.334497 4 6 0 -2.527118 1.232080 -0.281525 5 6 0 -3.365152 0.191891 -0.452981 6 6 0 -2.989090 -1.145972 -0.007227 7 1 0 -1.546167 -2.340810 1.008938 8 1 0 -2.786185 2.236872 -0.615837 9 1 0 -4.338563 0.305311 -0.927133 10 1 0 -3.681158 -1.958082 -0.225730 11 6 0 0.111671 -0.432069 1.820113 12 1 0 0.796115 0.351899 2.109216 13 1 0 0.321460 -1.375610 2.299691 14 6 0 -0.295428 2.058991 0.277988 15 1 0 -0.489939 3.015993 -0.182798 16 1 0 0.713335 1.980875 0.669910 17 8 0 2.624071 0.888197 -0.062161 18 16 0 2.692656 -0.440880 -0.506443 19 8 0 2.450047 -1.179113 -1.677390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473763 0.000000 3 C 2.521545 1.487313 0.000000 4 C 2.833921 2.521716 1.473675 0.000000 5 C 2.439763 2.869434 2.465984 1.346733 0.000000 6 C 1.346909 2.465595 2.867467 2.437988 1.459450 7 H 1.089681 2.189258 3.491753 3.923404 3.443906 8 H 3.923809 3.491555 2.188882 1.090178 2.131589 9 H 3.393883 3.955071 3.468785 2.134723 1.088675 10 H 2.134152 3.468331 3.953667 3.392941 2.184922 11 C 2.447170 1.343093 2.484432 3.761580 4.200545 12 H 3.454555 2.137995 2.764114 4.187390 4.889437 13 H 2.711412 2.136229 3.484418 4.645118 4.860594 14 C 3.760592 2.484973 1.342322 2.444848 3.666550 15 H 4.645926 3.485883 2.136889 2.709648 4.039233 16 H 4.194793 2.774043 2.145220 3.459258 4.592974 17 O 5.041280 3.856764 3.847306 5.167313 6.042216 18 S 4.762448 3.903345 4.257197 5.485929 6.091001 19 O 4.882448 4.383569 4.733613 5.703899 6.098801 6 7 8 9 10 6 C 0.000000 7 H 2.131257 0.000000 8 H 3.443139 5.013253 0.000000 9 H 2.184840 4.306716 2.497541 0.000000 10 H 1.089139 2.495811 4.307063 2.459084 0.000000 11 C 3.669270 2.655131 4.631918 5.281635 4.571623 12 H 4.588107 3.734645 4.879745 5.965442 5.552833 13 H 4.041577 2.466918 5.586393 5.912166 4.768435 14 C 4.196302 4.632158 2.652251 4.568879 5.277668 15 H 4.857832 5.588487 2.463189 4.765894 5.909919 16 H 4.893224 4.888482 3.737020 5.556954 5.969014 17 O 5.970631 5.381879 5.603244 7.040327 6.919824 18 S 5.747052 4.886075 6.099181 7.083207 6.557911 19 O 5.689882 4.953344 6.341449 6.989394 6.348684 11 12 13 14 15 11 C 0.000000 12 H 1.080116 0.000000 13 H 1.079016 1.801629 0.000000 14 C 2.957915 2.731121 4.032904 0.000000 15 H 4.032706 3.742280 5.109530 1.079820 0.000000 16 H 2.739940 2.175320 3.751766 1.085038 1.801790 17 O 3.405615 2.888584 4.000648 3.163848 3.773476 18 S 3.474827 3.326715 3.790867 3.974082 4.709949 19 O 4.273008 4.406571 4.515159 4.674019 5.336312 16 17 18 19 16 H 0.000000 17 O 2.319652 0.000000 18 S 3.341618 1.403045 0.000000 19 O 4.302501 2.629262 1.405334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6544792 0.5054567 0.4673177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6281967113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000148 -0.000177 0.000066 Rot= 1.000000 0.000116 0.000004 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) = -0.141593283691E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303632 0.000097427 0.000682896 2 6 -0.000076038 -0.000004097 0.000010641 3 6 -0.000227310 -0.000059654 -0.000316230 4 6 0.000214410 -0.000027261 -0.000540989 5 6 -0.000020947 -0.000390421 -0.000243541 6 6 -0.000375186 0.000205937 0.000488126 7 1 0.000134917 0.000135058 -0.000400657 8 1 -0.000043801 -0.000076842 0.000364921 9 1 0.000098336 0.000012252 0.000204555 10 1 0.000194893 0.000092220 -0.000247560 11 6 -0.000161744 -0.000590060 0.000025896 12 1 0.000187267 0.000389954 0.000171331 13 1 -0.000060482 0.000165020 -0.000090801 14 6 0.000008326 0.000049188 -0.000012129 15 1 -0.000014633 0.000071920 0.000017562 16 1 0.000120933 0.000017458 -0.000005687 17 8 -0.000125897 0.003651725 0.001638664 18 16 0.000054688 -0.004189631 -0.002461241 19 8 0.000395899 0.000449806 0.000714241 ------------------------------------------------------------------- Cartesian Forces: Max 0.004189631 RMS 0.000872309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt217 Step number 1 out of a maximum of 20 Point Number: 113 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23299 NET REACTION COORDINATE UP TO THIS POINT = 28.15543 # OF POINTS ALONG THE PATH = 217 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844358 -1.348549 0.668744 2 6 0 -0.917786 -0.245018 0.976756 3 6 0 -1.198759 1.065538 0.331521 4 6 0 -2.524290 1.229303 -0.290446 5 6 0 -3.365785 0.190786 -0.456407 6 6 0 -2.996457 -1.144049 0.001514 7 1 0 -1.559834 -2.336909 1.026608 8 1 0 -2.778994 2.232609 -0.630488 9 1 0 -4.336988 0.304938 -0.934116 10 1 0 -3.690608 -1.954359 -0.214227 11 6 0 0.109535 -0.433976 1.821394 12 1 0 0.799625 0.348260 2.104194 13 1 0 0.316016 -1.376522 2.303240 14 6 0 -0.294970 2.056543 0.277181 15 1 0 -0.486623 3.013459 -0.184758 16 1 0 0.712575 1.977709 0.673354 17 8 0 2.624500 0.887664 -0.048924 18 16 0 2.696299 -0.441534 -0.512148 19 8 0 2.458321 -1.172546 -1.686932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473495 0.000000 3 C 2.521573 1.487559 0.000000 4 C 2.833315 2.521959 1.473327 0.000000 5 C 2.439314 2.869944 2.466175 1.346913 0.000000 6 C 1.346978 2.465812 2.867560 2.437413 1.458724 7 H 1.088979 2.188770 3.491441 3.922075 3.442387 8 H 3.922530 3.490840 2.187386 1.089553 2.131589 9 H 3.393580 3.955354 3.468260 2.134159 1.088335 10 H 2.134311 3.468260 3.953091 3.391432 2.183073 11 C 2.445965 1.343319 2.485940 3.763429 4.201970 12 H 3.454030 2.138363 2.765935 4.190340 4.892046 13 H 2.709166 2.135914 3.485094 4.645952 4.860840 14 C 3.761459 2.484852 1.342341 2.444666 3.667302 15 H 4.647475 3.486071 2.137306 2.710437 4.041144 16 H 4.195465 2.773202 2.145252 3.459237 4.593743 17 O 5.048405 3.857821 3.846257 5.165761 6.044435 18 S 4.778572 3.913703 4.260812 5.485927 6.095227 19 O 4.908486 4.399278 4.738925 5.704863 6.106806 6 7 8 9 10 6 C 0.000000 7 H 2.130169 0.000000 8 H 3.442170 5.011268 0.000000 9 H 2.184489 4.305390 2.497089 0.000000 10 H 1.088573 2.495238 4.305231 2.457737 0.000000 11 C 3.669245 2.653230 4.633141 5.283030 4.571259 12 H 4.588953 3.733412 4.882189 5.968082 5.553316 13 H 4.040355 2.463929 5.586741 5.912549 4.767030 14 C 4.197358 4.632919 2.650516 4.568727 5.278179 15 H 4.859921 5.589778 2.462390 4.766857 5.911480 16 H 4.894248 4.889229 3.735777 5.556997 5.969672 17 O 5.977087 5.391038 5.598646 7.041694 6.927122 18 S 5.758893 4.906616 6.094577 7.085366 6.570387 19 O 5.710190 4.986442 6.335663 6.994707 6.370983 11 12 13 14 15 11 C 0.000000 12 H 1.080783 0.000000 13 H 1.078519 1.802323 0.000000 14 C 2.958192 2.730265 4.032884 0.000000 15 H 4.032971 3.741259 5.109432 1.079725 0.000000 16 H 2.738225 2.170250 3.750287 1.085503 1.802002 17 O 3.401451 2.873507 3.998539 3.161634 3.770483 18 S 3.483794 3.326619 3.803467 3.976320 4.709050 19 O 4.286097 4.408715 4.533492 4.676042 5.334029 16 17 18 19 16 H 0.000000 17 O 2.316320 0.000000 18 S 3.345641 1.409432 0.000000 19 O 4.306122 2.637263 1.403969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6530395 0.5037374 0.4665645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.5077744726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000145 -0.000095 0.000087 Rot= 1.000000 0.000126 0.000008 0.000031 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) = -0.141908312316E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000461848 0.000111709 0.000199887 2 6 0.000029408 0.000070552 0.000156830 3 6 0.000077798 -0.000278068 0.000022542 4 6 0.000039136 -0.000219652 -0.000295586 5 6 0.000094704 0.000287112 -0.000184666 6 6 -0.000100786 0.000037654 0.000350257 7 1 0.000205978 -0.000173079 -0.000117765 8 1 -0.000166133 0.000172922 0.000100029 9 1 -0.000075160 -0.000015820 0.000106293 10 1 0.000016135 -0.000218551 -0.000119947 11 6 -0.000148176 0.000017046 -0.000296541 12 1 0.000024129 0.000155321 0.000115761 13 1 -0.000011392 0.000024933 0.000079505 14 6 0.000226352 0.000015016 0.000070520 15 1 -0.000027370 0.000038097 -0.000060426 16 1 -0.000037652 0.000057360 -0.000031111 17 8 0.000088607 -0.002705128 -0.000906065 18 16 0.000086781 0.002290937 0.000986755 19 8 0.000139489 0.000331638 -0.000176273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705128 RMS 0.000525996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt218 Step number 1 out of a maximum of 20 Point Number: 114 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23366 NET REACTION COORDINATE UP TO THIS POINT = 28.38909 # OF POINTS ALONG THE PATH = 218 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856084 -1.347102 0.680949 2 6 0 -0.923264 -0.246785 0.981094 3 6 0 -1.198104 1.061967 0.329653 4 6 0 -2.520704 1.226780 -0.298713 5 6 0 -3.366660 0.191266 -0.459654 6 6 0 -3.005711 -1.141826 0.009930 7 1 0 -1.576069 -2.334045 1.046817 8 1 0 -2.770651 2.228880 -0.646626 9 1 0 -4.336255 0.305704 -0.940638 10 1 0 -3.703100 -1.951008 -0.201003 11 6 0 0.105030 -0.435686 1.824264 12 1 0 0.799969 0.346346 2.099574 13 1 0 0.307035 -1.375515 2.315232 14 6 0 -0.292442 2.051509 0.276360 15 1 0 -0.480593 3.007113 -0.190507 16 1 0 0.713146 1.972936 0.676354 17 8 0 2.625485 0.882249 -0.046053 18 16 0 2.700518 -0.440382 -0.514067 19 8 0 2.469077 -1.161037 -1.697161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473410 0.000000 3 C 2.521896 1.487530 0.000000 4 C 2.833078 2.522125 1.473526 0.000000 5 C 2.439138 2.870162 2.466528 1.346786 0.000000 6 C 1.346866 2.465937 2.868164 2.437373 1.458742 7 H 1.089185 2.187950 3.491429 3.922023 3.442800 8 H 3.922568 3.491594 2.188083 1.089826 2.131210 9 H 3.393016 3.955604 3.468942 2.134636 1.088373 10 H 2.134012 3.468316 3.954063 3.392041 2.183903 11 C 2.446184 1.343134 2.484952 3.763683 4.202616 12 H 3.454690 2.138302 2.763518 4.189728 4.892290 13 H 2.711231 2.137192 3.485583 4.647662 4.863212 14 C 3.762875 2.485305 1.342482 2.444593 3.667837 15 H 4.648720 3.486612 2.137518 2.709861 4.041140 16 H 4.198050 2.774503 2.145448 3.459089 4.594527 17 O 5.057965 3.863078 3.846205 5.163894 6.046017 18 S 4.797169 3.924893 4.262414 5.485159 6.100212 19 O 4.939337 4.417792 4.743200 5.705721 6.116860 6 7 8 9 10 6 C 0.000000 7 H 2.130821 0.000000 8 H 3.442089 5.011493 0.000000 9 H 2.183865 4.305447 2.497232 0.000000 10 H 1.088861 2.495602 4.305753 2.457782 0.000000 11 C 3.669762 2.652222 4.634086 5.283877 4.571625 12 H 4.589605 3.733410 4.882098 5.968696 5.554108 13 H 4.042687 2.464496 5.588955 5.915009 4.769047 14 C 4.198833 4.634046 2.650449 4.569610 5.280208 15 H 4.861079 5.590976 2.461311 4.767225 5.913343 16 H 4.896505 4.891609 3.735321 5.557947 5.972464 17 O 5.984178 5.402960 5.593960 7.042621 6.935585 18 S 5.773011 4.930671 6.089025 7.089060 6.586830 19 O 5.734792 5.026786 6.328500 7.002585 6.399868 11 12 13 14 15 11 C 0.000000 12 H 1.081809 0.000000 13 H 1.079413 1.803967 0.000000 14 C 2.956371 2.724895 4.032476 0.000000 15 H 4.031765 3.736843 5.109453 1.080067 0.000000 16 H 2.736597 2.163074 3.750063 1.085070 1.801662 17 O 3.404076 2.867650 4.006042 3.159971 3.766117 18 S 3.493476 3.325981 3.822063 3.973928 4.702061 19 O 4.302940 4.412859 4.562864 4.673460 5.323912 16 17 18 19 16 H 0.000000 17 O 2.317005 0.000000 18 S 3.345273 1.404998 0.000000 19 O 4.305654 2.631661 1.404500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6542033 0.5016747 0.4657801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.4238412448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000230 -0.000118 0.000174 Rot= 1.000000 0.000180 0.000013 0.000039 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) = -0.142126898765E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181422 0.000007626 0.000264911 2 6 -0.000021216 0.000194912 0.000071906 3 6 -0.000033660 -0.000099520 -0.000143389 4 6 0.000066238 -0.000016534 -0.000221431 5 6 -0.000061181 0.000030498 -0.000091060 6 6 -0.000110762 -0.000132186 0.000264795 7 1 0.000052128 -0.000131178 -0.000143686 8 1 -0.000046463 0.000073139 0.000116678 9 1 -0.000025810 0.000075964 0.000061257 10 1 0.000034392 -0.000042751 -0.000094937 11 6 0.000233985 0.000010790 0.000372190 12 1 -0.000200615 -0.000264893 0.000018321 13 1 -0.000055544 0.000416508 -0.000299052 14 6 -0.000027217 0.000031193 -0.000218987 15 1 -0.000027947 -0.000085403 0.000040272 16 1 0.000085220 0.000028165 0.000098552 17 8 -0.000068688 0.001630416 0.000888776 18 16 0.000134067 -0.001957004 -0.001128287 19 8 0.000254494 0.000230258 0.000143172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957004 RMS 0.000414392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt219 Step number 1 out of a maximum of 20 Point Number: 115 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24627 NET REACTION COORDINATE UP TO THIS POINT = 28.63536 # OF POINTS ALONG THE PATH = 219 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863781 -1.345362 0.690611 2 6 0 -0.928526 -0.246115 0.986474 3 6 0 -1.198565 1.059805 0.327146 4 6 0 -2.519331 1.224757 -0.304686 5 6 0 -3.368067 0.190828 -0.461154 6 6 0 -3.011740 -1.140510 0.016409 7 1 0 -1.586810 -2.331454 1.060556 8 1 0 -2.766071 2.225939 -0.656722 9 1 0 -4.336547 0.306109 -0.943957 10 1 0 -3.710757 -1.948498 -0.192675 11 6 0 0.097346 -0.434025 1.833082 12 1 0 0.791611 0.344508 2.109336 13 1 0 0.296244 -1.372058 2.325177 14 6 0 -0.290845 2.047162 0.271630 15 1 0 -0.475676 3.001152 -0.199657 16 1 0 0.713691 1.967877 0.674104 17 8 0 2.626037 0.878244 -0.034750 18 16 0 2.705250 -0.441534 -0.519635 19 8 0 2.480002 -1.151610 -1.710129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473288 0.000000 3 C 2.521794 1.487637 0.000000 4 C 2.832997 2.522146 1.473378 0.000000 5 C 2.439123 2.870175 2.466430 1.346790 0.000000 6 C 1.346968 2.465917 2.868022 2.437224 1.458595 7 H 1.089014 2.188027 3.491313 3.921750 3.442439 8 H 3.922196 3.491091 2.187450 1.089576 2.131272 9 H 3.393190 3.955518 3.468528 2.134211 1.088274 10 H 2.134313 3.468329 3.953632 3.391400 2.183171 11 C 2.445770 1.343305 2.485710 3.764121 4.202742 12 H 3.452470 2.137412 2.765620 4.191024 4.892235 13 H 2.708916 2.135401 3.484328 4.646192 4.861423 14 C 3.762830 2.485309 1.342353 2.444308 3.667730 15 H 4.648827 3.486650 2.137503 2.709822 4.041315 16 H 4.197759 2.774205 2.145157 3.458712 4.594286 17 O 5.062513 3.865489 3.845974 5.164083 6.048442 18 S 4.812238 3.938386 4.267415 5.488076 6.106430 19 O 4.966844 4.439555 4.751074 5.711018 6.128784 6 7 8 9 10 6 C 0.000000 7 H 2.130497 0.000000 8 H 3.441866 5.010942 0.000000 9 H 2.184061 4.305330 2.496927 0.000000 10 H 1.088662 2.495676 4.305078 2.457496 0.000000 11 C 3.669582 2.652059 4.633971 5.283857 4.571539 12 H 4.588148 3.730630 4.883438 5.968424 5.552338 13 H 4.040641 2.462844 5.587046 5.913225 4.767381 14 C 4.198769 4.634028 2.649631 4.569094 5.279837 15 H 4.861242 5.591015 2.460848 4.766924 5.913107 16 H 4.896271 4.891410 3.734493 5.557382 5.972021 17 O 5.988532 5.408321 5.592670 7.044968 6.940488 18 S 5.784452 4.948795 6.088478 7.094076 6.598711 19 O 5.756760 5.060403 6.327621 7.012653 6.423644 11 12 13 14 15 11 C 0.000000 12 H 1.079090 0.000000 13 H 1.077787 1.799605 0.000000 14 C 2.957214 2.729085 4.031476 0.000000 15 H 4.032471 3.741019 5.108387 1.079986 0.000000 16 H 2.737196 2.168245 3.749062 1.085064 1.801586 17 O 3.406630 2.871776 4.007625 3.157283 3.762254 18 S 3.512335 3.345349 3.842153 3.974455 4.698166 19 O 4.329702 4.435915 4.593592 4.673018 5.316295 16 17 18 19 16 H 0.000000 17 O 2.312324 0.000000 18 S 3.346129 1.408263 0.000000 19 O 4.305301 2.636006 1.404357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6521378 0.4994969 0.4649099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.2769690274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000293 -0.000092 0.000191 Rot= 1.000000 0.000154 0.000023 0.000024 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) = -0.142362764436E-01 A.U. after 12 cycles NFock= 11 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303861 -0.000046013 -0.000046427 2 6 0.000039924 0.000323463 0.000056413 3 6 -0.000060476 -0.000247463 0.000115715 4 6 0.000001386 -0.000057091 -0.000067382 5 6 -0.000054452 0.000204734 -0.000076808 6 6 0.000024411 -0.000133645 0.000207104 7 1 0.000065589 -0.000182147 -0.000029124 8 1 -0.000091539 0.000159742 -0.000022137 9 1 -0.000080730 0.000020413 0.000029922 10 1 -0.000008241 -0.000158731 -0.000026642 11 6 -0.000783001 -0.000244481 -0.000339761 12 1 0.000665714 0.000803309 0.000174052 13 1 0.000058158 -0.000399577 0.000197648 14 6 0.000119454 0.000060968 -0.000239587 15 1 -0.000037051 -0.000064391 0.000006600 16 1 0.000127528 0.000049557 0.000143743 17 8 0.000070851 -0.001585066 -0.000494109 18 16 0.000036289 0.001038442 0.000272826 19 8 0.000210047 0.000457978 0.000137953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585066 RMS 0.000348653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt220 Step number 1 out of a maximum of 20 Point Number: 116 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25100 NET REACTION COORDINATE UP TO THIS POINT = 28.88636 # OF POINTS ALONG THE PATH = 220 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873376 -1.344442 0.699419 2 6 0 -0.934560 -0.246646 0.991086 3 6 0 -1.198972 1.056639 0.325162 4 6 0 -2.518133 1.222991 -0.309581 5 6 0 -3.370544 0.191349 -0.461565 6 6 0 -3.019635 -1.139074 0.022933 7 1 0 -1.599993 -2.329776 1.074627 8 1 0 -2.761241 2.223394 -0.667460 9 1 0 -4.338497 0.307462 -0.945227 10 1 0 -3.721029 -1.946340 -0.182679 11 6 0 0.089088 -0.432604 1.840515 12 1 0 0.790835 0.349973 2.106594 13 1 0 0.282765 -1.367668 2.345058 14 6 0 -0.287251 2.040848 0.266606 15 1 0 -0.468427 2.992733 -0.209884 16 1 0 0.716115 1.960732 0.672150 17 8 0 2.627391 0.872033 -0.028833 18 16 0 2.710469 -0.441524 -0.522940 19 8 0 2.492211 -1.139616 -1.721809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473635 0.000000 3 C 2.521920 1.487253 0.000000 4 C 2.832932 2.521759 1.473349 0.000000 5 C 2.438863 2.869852 2.466453 1.346844 0.000000 6 C 1.346744 2.466026 2.868329 2.437503 1.458733 7 H 1.089221 2.188426 3.491465 3.921883 3.442501 8 H 3.922514 3.491223 2.187990 1.089948 2.131396 9 H 3.392708 3.955139 3.468684 2.134470 1.088276 10 H 2.134057 3.468586 3.954308 3.392303 2.184109 11 C 2.446388 1.343118 2.484601 3.763178 4.202135 12 H 3.456762 2.139463 2.762646 4.189193 4.892615 13 H 2.712491 2.138180 3.486085 4.647973 4.863572 14 C 3.763417 2.485259 1.342882 2.444938 3.668457 15 H 4.648849 3.486142 2.137388 2.709838 4.041457 16 H 4.198855 2.774702 2.146007 3.459541 4.595303 17 O 5.069518 3.870294 3.847135 5.165115 6.051926 18 S 4.829188 3.951771 4.271710 5.491304 6.114166 19 O 4.996263 4.460937 4.757989 5.716629 6.142604 6 7 8 9 10 6 C 0.000000 7 H 2.130544 0.000000 8 H 3.442325 5.011460 0.000000 9 H 2.183849 4.305141 2.497136 0.000000 10 H 1.088994 2.495323 4.306145 2.458123 0.000000 11 C 3.669722 2.653081 4.633427 5.283140 4.571838 12 H 4.591142 3.736585 4.880813 5.968707 5.556144 13 H 4.043558 2.466662 5.589004 5.915073 4.770187 14 C 4.199667 4.634495 2.650742 4.570095 5.281132 15 H 4.861553 5.591021 2.461352 4.767479 5.913933 16 H 4.897561 4.892321 3.735714 5.558626 5.973625 17 O 5.994675 5.416639 5.592082 7.048554 6.947613 18 S 5.798159 4.969688 6.087881 7.101214 6.613956 19 O 5.781399 5.097320 6.326156 7.025361 6.451672 11 12 13 14 15 11 C 0.000000 12 H 1.084285 0.000000 13 H 1.080009 1.807011 0.000000 14 C 2.955806 2.721559 4.032724 0.000000 15 H 4.030868 3.733094 5.109316 1.079793 0.000000 16 H 2.736110 2.158184 3.750288 1.085185 1.801708 17 O 3.411674 2.864530 4.018568 3.154132 3.756892 18 S 3.529539 3.350510 3.870001 3.971383 4.690151 19 O 4.354885 4.446372 4.633904 4.668464 5.303547 16 17 18 19 16 H 0.000000 17 O 2.308596 0.000000 18 S 3.343131 1.405872 0.000000 19 O 4.300897 2.632712 1.404370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6528169 0.4971388 0.4638985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.1500091478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000266 -0.000058 0.000191 Rot= 1.000000 0.000208 0.000007 0.000030 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) = -0.142558296956E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030890 0.000015514 0.000291558 2 6 -0.000000469 -0.000097971 0.000283300 3 6 0.000416470 0.000312781 -0.000189660 4 6 -0.000098598 0.000042361 -0.000129036 5 6 -0.000066059 0.000115541 -0.000027075 6 6 -0.000200258 -0.000145991 0.000096997 7 1 0.000057782 -0.000064675 -0.000058445 8 1 -0.000009825 -0.000007509 0.000053551 9 1 -0.000050724 0.000055930 -0.000005690 10 1 0.000058267 0.000031997 -0.000053031 11 6 0.000947451 0.000580295 0.000631617 12 1 -0.000962212 -0.001170718 -0.000167509 13 1 -0.000065972 0.000768717 -0.000536778 14 6 -0.000378748 -0.000360184 -0.000196148 15 1 -0.000020291 0.000019928 -0.000010001 16 1 0.000020457 0.000016743 0.000091744 17 8 -0.000022458 0.000728596 0.000540543 18 16 0.000108903 -0.001096739 -0.000709591 19 8 0.000235394 0.000255383 0.000093656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170718 RMS 0.000385295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt221 Step number 1 out of a maximum of 20 Point Number: 117 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25370 NET REACTION COORDINATE UP TO THIS POINT = 29.14007 # OF POINTS ALONG THE PATH = 221 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880640 -1.343219 0.708081 2 6 0 -0.939972 -0.246301 0.996872 3 6 0 -1.199006 1.054323 0.322610 4 6 0 -2.517156 1.221366 -0.314682 5 6 0 -3.372411 0.191485 -0.462393 6 6 0 -3.025530 -1.137862 0.028798 7 1 0 -1.610577 -2.327786 1.088133 8 1 0 -2.756783 2.220823 -0.677312 9 1 0 -4.339572 0.308524 -0.947604 10 1 0 -3.728706 -1.943819 -0.174761 11 6 0 0.080769 -0.430359 1.850345 12 1 0 0.776372 0.345913 2.123301 13 1 0 0.271739 -1.363498 2.353071 14 6 0 -0.285607 2.035648 0.260896 15 1 0 -0.462466 2.985314 -0.222254 16 1 0 0.716619 1.955189 0.669184 17 8 0 2.628649 0.866979 -0.019393 18 16 0 2.715247 -0.442437 -0.528035 19 8 0 2.503173 -1.129129 -1.734206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473596 0.000000 3 C 2.522186 1.487734 0.000000 4 C 2.833424 2.522247 1.473623 0.000000 5 C 2.439406 2.870169 2.466659 1.346824 0.000000 6 C 1.346985 2.466089 2.868482 2.437699 1.459026 7 H 1.089379 2.188748 3.492002 3.922532 3.443097 8 H 3.922925 3.491475 2.187975 1.089879 2.131526 9 H 3.393508 3.955515 3.468835 2.134261 1.088361 10 H 2.134356 3.468620 3.954190 3.392024 2.183850 11 C 2.446468 1.343207 2.485172 3.763609 4.202368 12 H 3.451917 2.136679 2.765222 4.190168 4.891019 13 H 2.709085 2.134397 3.483063 4.645037 4.860518 14 C 3.763091 2.485387 1.342053 2.444209 3.667758 15 H 4.648972 3.486778 2.137310 2.709577 4.041154 16 H 4.198424 2.774569 2.145062 3.458871 4.594702 17 O 5.074238 3.873919 3.847468 5.166440 6.055185 18 S 4.843715 3.965405 4.276128 5.494707 6.120927 19 O 5.022790 4.482568 4.764880 5.722200 6.154999 6 7 8 9 10 6 C 0.000000 7 H 2.130775 0.000000 8 H 3.442613 5.012029 0.000000 9 H 2.184514 4.306016 2.497032 0.000000 10 H 1.088788 2.495756 4.305977 2.458353 0.000000 11 C 3.669834 2.653648 4.633521 5.283359 4.572058 12 H 4.587264 3.730652 4.882818 5.966971 5.551548 13 H 4.040438 2.464353 5.585923 5.912217 4.767627 14 C 4.199073 4.634590 2.649762 4.569252 5.280236 15 H 4.861368 5.591450 2.460775 4.766895 5.913285 16 H 4.897013 4.892365 3.734721 5.557929 5.972890 17 O 5.999287 5.422562 5.591837 7.051919 6.952747 18 S 5.809492 4.987915 6.087558 7.107071 6.625970 19 O 5.803000 5.130820 6.325057 7.036245 6.475484 11 12 13 14 15 11 C 0.000000 12 H 1.077482 0.000000 13 H 1.077011 1.797091 0.000000 14 C 2.956648 2.729754 4.030140 0.000000 15 H 4.032071 3.742030 5.107204 1.080083 0.000000 16 H 2.736838 2.169745 3.747943 1.085187 1.801684 17 O 3.416241 2.879857 4.019781 3.152339 3.752798 18 S 3.549270 3.377916 3.888426 3.970950 4.684106 19 O 4.382388 4.476376 4.662624 4.666212 5.292415 16 17 18 19 16 H 0.000000 17 O 2.305255 0.000000 18 S 3.343121 1.407404 0.000000 19 O 4.298961 2.634534 1.404054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6512287 0.4949274 0.4630222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.0119264104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000358 -0.000124 0.000210 Rot= 1.000000 0.000151 0.000030 0.000026 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) = -0.142768376169E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172721 -0.000003047 0.000025397 2 6 -0.000120176 0.000331478 -0.000168706 3 6 -0.000535790 -0.000435108 0.000170147 4 6 0.000008969 -0.000091564 -0.000068864 5 6 0.000019954 0.000017085 0.000006328 6 6 0.000027490 0.000081587 0.000134639 7 1 0.000043295 0.000026368 -0.000087186 8 1 -0.000036268 0.000002958 0.000028486 9 1 -0.000013829 -0.000015411 0.000034685 10 1 0.000023122 -0.000055561 -0.000020046 11 6 -0.001418973 -0.000597296 -0.000439421 12 1 0.001243690 0.001414950 0.000223979 13 1 0.000169092 -0.000839740 0.000373952 14 6 0.000386527 0.000279745 -0.000361034 15 1 -0.000042739 -0.000077486 0.000082083 16 1 0.000098693 0.000058191 0.000130308 17 8 0.000067380 -0.000777989 -0.000159233 18 16 0.000078799 0.000450841 0.000217304 19 8 0.000173487 0.000230000 -0.000122819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418973 RMS 0.000401196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt222 Step number 1 out of a maximum of 20 Point Number: 118 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25103 NET REACTION COORDINATE UP TO THIS POINT = 29.39110 # OF POINTS ALONG THE PATH = 222 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887674 -1.341915 0.715006 2 6 0 -0.945742 -0.245637 1.001820 3 6 0 -1.200422 1.052032 0.321183 4 6 0 -2.517484 1.219834 -0.317497 5 6 0 -3.375004 0.191538 -0.461925 6 6 0 -3.031148 -1.136689 0.033605 7 1 0 -1.619610 -2.325390 1.098582 8 1 0 -2.754723 2.218242 -0.684158 9 1 0 -4.342031 0.308820 -0.947304 10 1 0 -3.735490 -1.942107 -0.167940 11 6 0 0.070712 -0.428342 1.860434 12 1 0 0.774571 0.352892 2.124556 13 1 0 0.256787 -1.359747 2.374070 14 6 0 -0.282054 2.029686 0.253238 15 1 0 -0.455600 2.976807 -0.235501 16 1 0 0.719253 1.948233 0.663847 17 8 0 2.630542 0.860753 -0.011886 18 16 0 2.720203 -0.443308 -0.531692 19 8 0 2.514807 -1.117547 -1.746816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473541 0.000000 3 C 2.521586 1.487305 0.000000 4 C 2.832893 2.521622 1.473337 0.000000 5 C 2.439015 2.869666 2.466275 1.346697 0.000000 6 C 1.346832 2.465832 2.867883 2.437278 1.458757 7 H 1.089133 2.188339 3.490995 3.921743 3.442602 8 H 3.922264 3.490793 2.187831 1.089743 2.131118 9 H 3.392945 3.954907 3.468592 2.134380 1.088343 10 H 2.134068 3.468291 3.953565 3.391722 2.183762 11 C 2.445792 1.343048 2.485273 3.762795 4.201257 12 H 3.456407 2.139684 2.764335 4.189611 4.892329 13 H 2.711370 2.137846 3.486328 4.647080 4.862022 14 C 3.762837 2.485550 1.343065 2.445147 3.668321 15 H 4.648189 3.486453 2.137619 2.710174 4.041276 16 H 4.198066 2.774798 2.146101 3.459779 4.595245 17 O 5.078818 3.878338 3.850170 5.169575 6.059452 18 S 4.857395 3.978679 4.281909 5.499572 6.128576 19 O 5.049035 4.504512 4.773533 5.729769 6.168834 6 7 8 9 10 6 C 0.000000 7 H 2.130639 0.000000 8 H 3.441969 5.011110 0.000000 9 H 2.184055 4.305379 2.496935 0.000000 10 H 1.088769 2.495582 4.305448 2.458042 0.000000 11 C 3.668868 2.652621 4.632757 5.281960 4.570881 12 H 4.590688 3.736029 4.881016 5.968072 5.555466 13 H 4.042035 2.465807 5.587840 5.913102 4.768567 14 C 4.199010 4.633611 2.651104 4.570131 5.280033 15 H 4.860731 5.589990 2.462251 4.767512 5.912525 16 H 4.896882 4.891127 3.736112 5.558784 5.972550 17 O 6.003880 5.426641 5.594265 7.056657 6.957495 18 S 5.820514 5.003399 6.089492 7.114323 6.637371 19 O 5.824764 5.162226 6.326505 7.049111 6.499151 11 12 13 14 15 11 C 0.000000 12 H 1.084207 0.000000 13 H 1.079797 1.806513 0.000000 14 C 2.957943 2.725790 4.034419 0.000000 15 H 4.032987 3.737395 5.111072 1.079824 0.000000 16 H 2.738710 2.163757 3.752528 1.085289 1.801963 17 O 3.423460 2.875229 4.032136 3.149589 3.748594 18 S 3.569635 3.387488 3.918129 3.968043 4.676606 19 O 4.411446 4.492008 4.705211 4.661300 5.279311 16 17 18 19 16 H 0.000000 17 O 2.300490 0.000000 18 S 3.339548 1.406703 0.000000 19 O 4.293520 2.633827 1.404746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508938 0.4926362 0.4620520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.8672520955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000248 -0.000053 0.000163 Rot= 1.000000 0.000205 0.000008 0.000017 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) = -0.143015299656E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180361 0.000013796 0.000185890 2 6 -0.000011634 0.000003117 0.000304572 3 6 0.000701397 0.000476808 -0.000159647 4 6 0.000016534 0.000109114 -0.000102556 5 6 -0.000168291 -0.000004571 -0.000060665 6 6 -0.000120973 -0.000133492 0.000163062 7 1 0.000053701 -0.000099559 -0.000057446 8 1 -0.000025406 0.000096563 0.000023905 9 1 -0.000013233 0.000025583 -0.000008216 10 1 0.000009284 -0.000065300 -0.000066255 11 6 0.000996524 0.000712230 0.000532211 12 1 -0.000944595 -0.001112511 -0.000217222 13 1 -0.000038967 0.000664569 -0.000462310 14 6 -0.000568171 -0.000566380 -0.000095671 15 1 -0.000027271 -0.000010965 0.000041412 16 1 0.000002767 0.000012071 0.000031631 17 8 0.000032931 -0.000084726 0.000167782 18 16 0.000002907 -0.000540049 -0.000665860 19 8 0.000282857 0.000503700 0.000445383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112511 RMS 0.000365932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt223 Step number 1 out of a maximum of 20 Point Number: 119 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25208 NET REACTION COORDINATE UP TO THIS POINT = 29.64318 # OF POINTS ALONG THE PATH = 223 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897241 -1.340783 0.723819 2 6 0 -0.952019 -0.245540 1.006333 3 6 0 -1.201473 1.049495 0.318509 4 6 0 -2.517446 1.218289 -0.322552 5 6 0 -3.378594 0.191865 -0.461772 6 6 0 -3.039576 -1.135418 0.040735 7 1 0 -1.632786 -2.323640 1.112085 8 1 0 -2.750803 2.215926 -0.694609 9 1 0 -4.344882 0.310148 -0.948207 10 1 0 -3.746247 -1.939929 -0.157766 11 6 0 0.063703 -0.425580 1.866445 12 1 0 0.763908 0.351701 2.132665 13 1 0 0.247520 -1.354430 2.381030 14 6 0 -0.281650 2.024086 0.249039 15 1 0 -0.451309 2.969243 -0.244368 16 1 0 0.718698 1.941999 0.662251 17 8 0 2.634572 0.854888 -0.003722 18 16 0 2.726292 -0.444069 -0.536317 19 8 0 2.527684 -1.106667 -1.757825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474047 0.000000 3 C 2.522261 1.487429 0.000000 4 C 2.833443 2.521764 1.473511 0.000000 5 C 2.439066 2.869655 2.466622 1.347035 0.000000 6 C 1.346741 2.466203 2.868733 2.438141 1.459152 7 H 1.089356 2.189321 3.491968 3.922509 3.442766 8 H 3.923097 3.491080 2.188011 1.090028 2.131938 9 H 3.392962 3.954812 3.468750 2.134406 1.088266 10 H 2.134243 3.468976 3.954665 3.392853 2.184522 11 C 2.447139 1.343093 2.484477 3.762492 4.201338 12 H 3.454137 2.137692 2.764200 4.188837 4.890498 13 H 2.710449 2.135023 3.483164 4.644704 4.860170 14 C 3.762697 2.484772 1.341912 2.444342 3.667880 15 H 4.648056 3.485655 2.136587 2.709405 4.041050 16 H 4.198045 2.773989 2.145176 3.459222 4.595019 17 O 5.087987 3.885201 3.854471 5.174650 6.066924 18 S 4.875356 3.993640 4.288217 5.505082 6.138371 19 O 5.078713 4.526637 4.781926 5.737488 6.184663 6 7 8 9 10 6 C 0.000000 7 H 2.130428 0.000000 8 H 3.443200 5.012162 0.000000 9 H 2.184374 4.305475 2.497477 0.000000 10 H 1.089048 2.495291 4.307000 2.458863 0.000000 11 C 3.669800 2.655140 4.632278 5.281968 4.572353 12 H 4.588484 3.734056 4.880779 5.966007 5.553301 13 H 4.041033 2.466808 5.585422 5.911413 4.768488 14 C 4.199048 4.633912 2.650280 4.569555 5.280373 15 H 4.860931 5.590211 2.461275 4.767189 5.913044 16 H 4.897081 4.891575 3.735444 5.558449 5.973067 17 O 6.013256 5.436765 5.597500 7.064104 6.967754 18 S 5.835769 5.025095 6.090912 7.123202 6.653921 19 O 5.850644 5.198742 6.327122 7.063640 6.528149 11 12 13 14 15 11 C 0.000000 12 H 1.079503 0.000000 13 H 1.077659 1.799785 0.000000 14 C 2.955696 2.727291 4.029861 0.000000 15 H 4.030582 3.738792 5.106390 1.079609 0.000000 16 H 2.735788 2.166382 3.747353 1.085440 1.801694 17 O 3.427316 2.883875 4.033131 3.152025 3.748475 18 S 3.586501 3.407003 3.934969 3.969420 4.672588 19 O 4.435135 4.513719 4.731876 4.660631 5.270483 16 17 18 19 16 H 0.000000 17 O 2.301283 0.000000 18 S 3.340707 1.406898 0.000000 19 O 4.292268 2.633630 1.403768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6513272 0.4900196 0.4606762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.7170778477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000413 -0.000091 0.000189 Rot= 1.000000 0.000154 0.000015 0.000025 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) = -0.143270686017E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200466 0.000130287 0.000283435 2 6 -0.000215296 -0.000048803 -0.000077329 3 6 -0.000585888 -0.000473182 0.000091491 4 6 -0.000247210 -0.000239372 -0.000141467 5 6 0.000160917 0.000135471 0.000021133 6 6 -0.000214152 0.000149155 -0.000009868 7 1 0.000097075 0.000056811 -0.000057087 8 1 -0.000038334 -0.000090117 0.000057626 9 1 -0.000031363 0.000004481 -0.000010620 10 1 0.000083349 0.000090559 -0.000025202 11 6 -0.000806105 -0.000285553 -0.000112539 12 1 0.000620309 0.000648049 0.000038064 13 1 0.000164250 -0.000478387 0.000179291 14 6 0.000535673 0.000299267 -0.000235820 15 1 -0.000037521 0.000151642 -0.000005650 16 1 0.000017639 0.000054528 0.000044944 17 8 0.000041687 -0.000320986 0.000052631 18 16 0.000109311 0.000156276 0.000263812 19 8 0.000145194 0.000059873 -0.000356842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806105 RMS 0.000255822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt224 Step number 1 out of a maximum of 20 Point Number: 120 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25450 NET REACTION COORDINATE UP TO THIS POINT = 29.89768 # OF POINTS ALONG THE PATH = 224 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.904981 -1.338674 0.732802 2 6 0 -0.958332 -0.244312 1.011737 3 6 0 -1.204527 1.047966 0.317710 4 6 0 -2.519283 1.216565 -0.325910 5 6 0 -3.381640 0.191585 -0.462642 6 6 0 -3.045744 -1.133990 0.046369 7 1 0 -1.642370 -2.320276 1.125823 8 1 0 -2.750571 2.212744 -0.702275 9 1 0 -4.347278 0.309487 -0.950972 10 1 0 -3.752913 -1.937930 -0.150304 11 6 0 0.055767 -0.423654 1.873557 12 1 0 0.761952 0.354869 2.133200 13 1 0 0.237906 -1.351214 2.392771 14 6 0 -0.281021 2.020217 0.243047 15 1 0 -0.448413 2.963670 -0.254793 16 1 0 0.718171 1.938291 0.658705 17 8 0 2.638061 0.848030 0.004622 18 16 0 2.731770 -0.445862 -0.540063 19 8 0 2.541592 -1.095603 -1.771342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473628 0.000000 3 C 2.521703 1.487370 0.000000 4 C 2.833281 2.521910 1.473517 0.000000 5 C 2.439528 2.869882 2.466202 1.346454 0.000000 6 C 1.347005 2.465918 2.867862 2.437388 1.459132 7 H 1.089483 2.188733 3.491391 3.922467 3.443505 8 H 3.922632 3.491001 2.187996 1.089733 2.130905 9 H 3.393574 3.955234 3.468686 2.134258 1.088497 10 H 2.133972 3.468194 3.953338 3.391684 2.184087 11 C 2.446042 1.342868 2.484888 3.762825 4.201442 12 H 3.455682 2.139175 2.764675 4.190017 4.892280 13 H 2.710650 2.136228 3.484617 4.646160 4.861556 14 C 3.762878 2.485503 1.343023 2.445278 3.668205 15 H 4.648344 3.486441 2.137614 2.710339 4.041222 16 H 4.198205 2.774717 2.146096 3.459981 4.595308 17 O 5.094228 3.891212 3.860503 5.181049 6.073389 18 S 4.890477 4.008186 4.296712 5.512086 6.147041 19 O 5.108996 4.551889 4.795043 5.748726 6.201147 6 7 8 9 10 6 C 0.000000 7 H 2.131186 0.000000 8 H 3.442125 5.011819 0.000000 9 H 2.184561 4.306421 2.496740 0.000000 10 H 1.088618 2.495813 4.305515 2.458704 0.000000 11 C 3.669137 2.653291 4.632606 5.282260 4.571116 12 H 4.590219 3.735234 4.881540 5.968116 5.554757 13 H 4.041676 2.465700 5.586779 5.912906 4.768449 14 C 4.198975 4.633837 2.651297 4.570199 5.279743 15 H 4.860827 5.590325 2.462531 4.767651 5.912388 16 H 4.897032 4.891396 3.736277 5.559032 5.972452 17 O 6.019617 5.442183 5.603526 7.070937 6.973531 18 S 5.847828 5.041995 6.095127 7.131081 6.665531 19 O 5.875702 5.234399 6.332066 7.078405 6.554241 11 12 13 14 15 11 C 0.000000 12 H 1.082686 0.000000 13 H 1.078483 1.803529 0.000000 14 C 2.957109 2.726510 4.032015 0.000000 15 H 4.032126 3.738093 5.108704 1.079801 0.000000 16 H 2.737413 2.164088 3.749464 1.085297 1.801888 17 O 3.431959 2.879902 4.037409 3.154665 3.750941 18 S 3.603755 3.415800 3.954811 3.971363 4.671173 19 O 4.462750 4.529507 4.765726 4.661893 5.264765 16 17 18 19 16 H 0.000000 17 O 2.302710 0.000000 18 S 3.343025 1.406990 0.000000 19 O 4.293543 2.634590 1.405126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6505193 0.4874196 0.4593399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.5326144811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000291 -0.000033 0.000105 Rot= 1.000000 0.000183 0.000005 0.000006 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) = -0.143507317308E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262791 0.000007437 0.000072463 2 6 -0.000184334 0.000111870 -0.000024346 3 6 0.000537521 0.000498929 -0.000113227 4 6 0.000274296 0.000250124 -0.000039154 5 6 -0.000340115 -0.000412333 0.000038031 6 6 0.000106021 0.000024696 0.000148972 7 1 -0.000023456 0.000090539 -0.000100217 8 1 -0.000006652 0.000107184 0.000017223 9 1 0.000062437 -0.000023790 0.000016175 10 1 -0.000064206 -0.000070052 -0.000047920 11 6 0.000632547 0.000508466 0.000218534 12 1 -0.000457117 -0.000478780 -0.000136442 13 1 0.000036095 0.000032361 -0.000014513 14 6 -0.000578377 -0.000499565 -0.000004181 15 1 -0.000023016 -0.000024211 0.000003709 16 1 0.000023633 -0.000020994 -0.000009828 17 8 0.000017938 -0.000385783 -0.000011588 18 16 -0.000072846 -0.000442756 -0.000830508 19 8 0.000322422 0.000726657 0.000816816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830508 RMS 0.000304094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt225 Step number 1 out of a maximum of 20 Point Number: 121 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25643 NET REACTION COORDINATE UP TO THIS POINT = 30.15411 # OF POINTS ALONG THE PATH = 225 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.914917 -1.336920 0.740830 2 6 0 -0.964378 -0.244167 1.014511 3 6 0 -1.206080 1.045681 0.314560 4 6 0 -2.520023 1.215095 -0.330171 5 6 0 -3.386777 0.191756 -0.460490 6 6 0 -3.055032 -1.132331 0.054100 7 1 0 -1.655690 -2.317363 1.137686 8 1 0 -2.747871 2.210433 -0.711677 9 1 0 -4.351732 0.310372 -0.949088 10 1 0 -3.765446 -1.935234 -0.138640 11 6 0 0.049526 -0.421863 1.877450 12 1 0 0.754876 0.354914 2.134964 13 1 0 0.228110 -1.347246 2.403135 14 6 0 -0.281377 2.015020 0.238116 15 1 0 -0.445568 2.956502 -0.264050 16 1 0 0.717388 1.932346 0.655127 17 8 0 2.642599 0.841398 0.012776 18 16 0 2.738296 -0.446761 -0.544331 19 8 0 2.556165 -1.084290 -1.781108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473952 0.000000 3 C 2.522091 1.487299 0.000000 4 C 2.833015 2.521437 1.473372 0.000000 5 C 2.438523 2.869439 2.466847 1.347393 0.000000 6 C 1.346595 2.466184 2.868833 2.438095 1.458790 7 H 1.089018 2.188887 3.491382 3.921725 3.441876 8 H 3.922665 3.490793 2.187906 1.090028 2.132217 9 H 3.392265 3.954416 3.468806 2.134653 1.088088 10 H 2.134456 3.469214 3.954945 3.392982 2.184276 11 C 2.447094 1.343220 2.484523 3.762420 4.201271 12 H 3.454519 2.137789 2.763399 4.188288 4.890429 13 H 2.712182 2.137074 3.484988 4.646373 4.861717 14 C 3.762536 2.484594 1.341842 2.444252 3.668222 15 H 4.647821 3.485421 2.136447 2.709286 4.041425 16 H 4.198151 2.773932 2.145201 3.459203 4.595479 17 O 5.103536 3.897718 3.865893 5.187477 6.082712 18 S 4.908809 4.022540 4.303855 5.518835 6.158836 19 O 5.139510 4.573349 4.804486 5.758479 6.220201 6 7 8 9 10 6 C 0.000000 7 H 2.129933 0.000000 8 H 3.443085 5.011380 0.000000 9 H 2.183852 4.304446 2.497792 0.000000 10 H 1.089260 2.495215 4.307015 2.458313 0.000000 11 C 3.669830 2.654794 4.632278 5.281720 4.572627 12 H 4.588822 3.734495 4.880118 5.965803 5.554039 13 H 4.042670 2.468034 5.587092 5.912702 4.770203 14 C 4.199149 4.633304 2.650262 4.569800 5.280643 15 H 4.860975 5.589535 2.461217 4.767536 5.913238 16 H 4.897411 4.891256 3.735439 5.558802 5.973611 17 O 6.029951 5.451466 5.608588 7.080101 6.985387 18 S 5.864365 5.063146 6.098091 7.141818 6.684219 19 O 5.903883 5.270631 6.334958 7.096223 6.586697 11 12 13 14 15 11 C 0.000000 12 H 1.080377 0.000000 13 H 1.079152 1.801872 0.000000 14 C 2.955557 2.725400 4.031342 0.000000 15 H 4.030445 3.736923 5.107833 1.079591 0.000000 16 H 2.735400 2.163242 3.748419 1.085479 1.801735 17 O 3.434656 2.881640 4.041501 3.158766 3.753275 18 S 3.618719 3.428595 3.974854 3.973791 4.668805 19 O 4.484093 4.544400 4.795506 4.662042 5.257364 16 17 18 19 16 H 0.000000 17 O 2.304174 0.000000 18 S 3.344087 1.406726 0.000000 19 O 4.291437 2.633204 1.403293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6525532 0.4846948 0.4577384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.3862529074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000450 -0.000073 0.000169 Rot= 1.000000 0.000168 0.000000 0.000023 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) = -0.143716443394E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316652 0.000103703 0.000291805 2 6 0.000036695 -0.000236633 0.000190004 3 6 -0.000555874 -0.000529147 0.000073625 4 6 -0.000624998 -0.000474395 -0.000166686 5 6 0.000458140 0.000619738 -0.000082013 6 6 -0.000415030 -0.000039966 -0.000019887 7 1 0.000132389 -0.000103906 0.000047992 8 1 -0.000043163 -0.000112119 0.000042068 9 1 -0.000104544 0.000061096 -0.000043227 10 1 0.000160704 0.000144102 0.000015093 11 6 -0.000588836 -0.000439979 0.000150978 12 1 0.000395666 0.000293111 0.000006849 13 1 -0.000002427 0.000206658 -0.000291929 14 6 0.000608818 0.000410030 -0.000203891 15 1 -0.000023790 0.000156847 -0.000013814 16 1 0.000011951 0.000030279 0.000015925 17 8 -0.000002529 -0.000193817 0.000112037 18 16 0.000146797 0.000252329 0.000618573 19 8 0.000093379 -0.000147931 -0.000743501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743501 RMS 0.000297786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt226 Step number 1 out of a maximum of 20 Point Number: 122 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25851 NET REACTION COORDINATE UP TO THIS POINT = 30.41262 # OF POINTS ALONG THE PATH = 226 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923570 -1.334645 0.751959 2 6 0 -0.970265 -0.243001 1.019952 3 6 0 -1.209209 1.044265 0.314070 4 6 0 -2.521771 1.213110 -0.334605 5 6 0 -3.388904 0.191586 -0.463320 6 6 0 -3.061860 -1.130740 0.061021 7 1 0 -1.667427 -2.313838 1.156516 8 1 0 -2.747154 2.206778 -0.721421 9 1 0 -4.352941 0.309851 -0.955210 10 1 0 -3.773004 -1.932916 -0.128510 11 6 0 0.044740 -0.421024 1.880961 12 1 0 0.757310 0.354494 2.131464 13 1 0 0.222920 -1.345067 2.404546 14 6 0 -0.281322 2.012191 0.233535 15 1 0 -0.443782 2.952062 -0.273124 16 1 0 0.716071 1.930358 0.653817 17 8 0 2.645208 0.834648 0.021003 18 16 0 2.742748 -0.448724 -0.547159 19 8 0 2.570884 -1.073030 -1.794726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473872 0.000000 3 C 2.522156 1.487419 0.000000 4 C 2.833641 2.522351 1.473807 0.000000 5 C 2.439976 2.870327 2.466266 1.346105 0.000000 6 C 1.347099 2.466252 2.868274 2.437591 1.459602 7 H 1.089998 2.189303 3.492353 3.923354 3.444488 8 H 3.923113 3.491580 2.188368 1.089863 2.130601 9 H 3.394206 3.955933 3.468932 2.134059 1.088720 10 H 2.133907 3.468448 3.953800 3.391982 2.184752 11 C 2.446139 1.342857 2.484875 3.763789 4.202482 12 H 3.455914 2.139386 2.765121 4.191788 4.893927 13 H 2.708980 2.134324 3.482813 4.645487 4.861196 14 C 3.763915 2.485757 1.343258 2.445593 3.668416 15 H 4.649346 3.486783 2.137841 2.710309 4.041057 16 H 4.199712 2.775117 2.146460 3.460498 4.595883 17 O 5.110172 3.902675 3.871221 5.193011 6.087577 18 S 4.924133 4.035421 4.311460 5.524674 6.165563 19 O 5.172443 4.599033 4.818616 5.770054 6.236262 6 7 8 9 10 6 C 0.000000 7 H 2.131730 0.000000 8 H 3.442424 5.012826 0.000000 9 H 2.185159 4.307565 2.496305 0.000000 10 H 1.088639 2.495967 4.305924 2.459627 0.000000 11 C 3.669720 2.653127 4.633833 5.283715 4.571539 12 H 4.591156 3.734952 4.883766 5.970277 5.555491 13 H 4.040770 2.463636 5.586467 5.913139 4.767531 14 C 4.199901 4.635484 2.651440 4.570466 5.280795 15 H 4.861611 5.592037 2.462101 4.767394 5.913345 16 H 4.898418 4.893564 3.736525 5.559667 5.974004 17 O 6.036139 5.459044 5.613511 7.085371 6.991081 18 S 5.876096 5.082401 6.100908 7.147778 6.695754 19 O 5.930847 5.311564 6.339610 7.110309 6.615180 11 12 13 14 15 11 C 0.000000 12 H 1.082560 0.000000 13 H 1.076914 1.802403 0.000000 14 C 2.956496 2.725591 4.029731 0.000000 15 H 4.031928 3.737916 5.106831 1.080024 0.000000 16 H 2.735976 2.160668 3.746553 1.085415 1.802320 17 O 3.434907 2.872064 4.037315 3.161702 3.756569 18 S 3.629846 3.429598 3.983155 3.976253 4.668448 19 O 4.507460 4.554322 4.818799 4.665567 5.254031 16 17 18 19 16 H 0.000000 17 O 2.307077 0.000000 18 S 3.348103 1.406899 0.000000 19 O 4.296049 2.634697 1.405603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6518798 0.4822655 0.4564621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.2072373897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000233 -0.000050 0.000013 Rot= 1.000000 0.000174 -0.000003 0.000007 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) = -0.143902203656E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251250 0.000026170 0.000074376 2 6 -0.000298574 0.000133985 -0.000233516 3 6 0.000554330 0.000701235 -0.000129341 4 6 0.000690140 0.000512681 0.000025748 5 6 -0.000627469 -0.000967768 0.000179318 6 6 0.000230692 0.000220933 0.000075813 7 1 -0.000101295 0.000345048 -0.000193046 8 1 0.000041088 0.000064849 0.000037865 9 1 0.000161706 -0.000082919 0.000056097 10 1 -0.000081929 0.000003539 -0.000038070 11 6 0.000541250 0.000879468 -0.000314743 12 1 -0.000440165 -0.000355117 -0.000091501 13 1 0.000186193 -0.000607935 0.000537987 14 6 -0.000781487 -0.000609354 0.000019118 15 1 0.000012458 -0.000140107 0.000058625 16 1 -0.000047013 -0.000042158 -0.000062130 17 8 -0.000028979 -0.000288627 0.000012071 18 16 -0.000122503 -0.000719923 -0.001264731 19 8 0.000362807 0.000925999 0.001250060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264731 RMS 0.000448090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt227 Step number 1 out of a maximum of 20 Point Number: 123 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25477 NET REACTION COORDINATE UP TO THIS POINT = 30.66739 # OF POINTS ALONG THE PATH = 227 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.933791 -1.332285 0.760650 2 6 0 -0.974934 -0.243596 1.020877 3 6 0 -1.209932 1.041546 0.310225 4 6 0 -2.521202 1.211449 -0.339774 5 6 0 -3.394046 0.191699 -0.460679 6 6 0 -3.071553 -1.128319 0.069819 7 1 0 -1.682720 -2.309438 1.170722 8 1 0 -2.742741 2.203867 -0.732862 9 1 0 -4.356848 0.310729 -0.953325 10 1 0 -3.787821 -1.928532 -0.113482 11 6 0 0.041679 -0.420854 1.880753 12 1 0 0.754156 0.353071 2.127199 13 1 0 0.214781 -1.342797 2.418099 14 6 0 -0.281382 2.006694 0.228711 15 1 0 -0.440254 2.943945 -0.283124 16 1 0 0.715344 1.924352 0.650940 17 8 0 2.647638 0.828258 0.030012 18 16 0 2.748204 -0.449267 -0.550910 19 8 0 2.584705 -1.061087 -1.802509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473895 0.000000 3 C 2.522287 1.487226 0.000000 4 C 2.833119 2.521799 1.473361 0.000000 5 C 2.438548 2.869946 2.467162 1.347726 0.000000 6 C 1.346607 2.466385 2.869101 2.438270 1.458724 7 H 1.089047 2.188861 3.491858 3.921899 3.441771 8 H 3.922927 3.491536 2.188270 1.090181 2.132394 9 H 3.392405 3.955008 3.468967 2.134792 1.088051 10 H 2.134723 3.469598 3.955553 3.393377 2.184258 11 C 2.447002 1.343246 2.484291 3.763444 4.202586 12 H 3.454409 2.137688 2.762794 4.189359 4.891905 13 H 2.713597 2.139134 3.486837 4.649262 4.864738 14 C 3.763269 2.484421 1.341775 2.443846 3.668534 15 H 4.648253 3.485215 2.136255 2.708338 4.041196 16 H 4.199481 2.773787 2.145255 3.459042 4.596180 17 O 5.117740 3.905600 3.873609 5.196198 6.094910 18 S 4.941759 4.046550 4.316354 5.528941 6.176261 19 O 5.201936 4.616366 4.825347 5.777049 6.254234 6 7 8 9 10 6 C 0.000000 7 H 2.129762 0.000000 8 H 3.443236 5.011706 0.000000 9 H 2.183957 4.304394 2.497582 0.000000 10 H 1.089486 2.495139 4.307267 2.458337 0.000000 11 C 3.670450 2.654138 4.633912 5.283394 4.573307 12 H 4.589485 3.733921 4.881976 5.967728 5.554810 13 H 4.044800 2.467965 5.590557 5.916117 4.772086 14 C 4.199834 4.634666 2.649866 4.569784 5.281876 15 H 4.861237 5.590654 2.459965 4.766833 5.914052 16 H 4.898682 4.893451 3.735156 5.559189 5.975579 17 O 6.044743 5.467938 5.615199 7.092080 7.002543 18 S 5.892027 5.104638 6.101041 7.156905 6.715592 19 O 5.958472 5.348775 6.339224 7.126581 6.649388 11 12 13 14 15 11 C 0.000000 12 H 1.080425 0.000000 13 H 1.081057 1.803197 0.000000 14 C 2.954082 2.722327 4.032207 0.000000 15 H 4.029453 3.734822 5.108995 1.079655 0.000000 16 H 2.732445 2.156333 3.748023 1.085597 1.802069 17 O 3.431697 2.865183 4.041687 3.163439 3.756229 18 S 3.638553 3.433983 4.003953 3.977177 4.663889 19 O 4.521427 4.559974 4.848653 4.663859 5.243967 16 17 18 19 16 H 0.000000 17 O 2.306671 0.000000 18 S 3.348288 1.407002 0.000000 19 O 4.292642 2.632815 1.402696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6557322 0.4799592 0.4551378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.1156697391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000406 -0.000094 0.000177 Rot= 1.000000 0.000192 -0.000011 0.000030 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) = -0.144070078555E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267476 0.000089421 0.000290252 2 6 0.000139065 -0.000375613 0.000289648 3 6 -0.000624002 -0.000590244 -0.000037726 4 6 -0.000920839 -0.000760687 -0.000200950 5 6 0.000791776 0.000893523 -0.000117400 6 6 -0.000561586 -0.000048158 0.000050463 7 1 0.000161286 -0.000100260 0.000027031 8 1 0.000003442 -0.000191898 0.000079099 9 1 -0.000115248 0.000055151 -0.000021269 10 1 0.000263673 0.000210075 0.000019988 11 6 -0.000641853 -0.001046290 0.000805022 12 1 0.000461792 0.000244607 -0.000022221 13 1 -0.000136302 0.000967048 -0.000944180 14 6 0.000745884 0.000534174 -0.000262131 15 1 -0.000005245 0.000164375 0.000062745 16 1 -0.000025463 0.000030094 -0.000024180 17 8 -0.000008681 -0.000431543 0.000011096 18 16 0.000171743 0.000761014 0.001274677 19 8 0.000033083 -0.000404789 -0.001279966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279966 RMS 0.000496028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt228 Step number 1 out of a maximum of 20 Point Number: 124 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25210 NET REACTION COORDINATE UP TO THIS POINT = 30.91949 # OF POINTS ALONG THE PATH = 228 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942762 -1.330029 0.770945 2 6 0 -0.979940 -0.243306 1.025037 3 6 0 -1.211482 1.039419 0.308151 4 6 0 -2.521921 1.208919 -0.344179 5 6 0 -3.396141 0.191858 -0.462159 6 6 0 -3.079499 -1.126135 0.077953 7 1 0 -1.695879 -2.305559 1.188735 8 1 0 -2.739836 2.199608 -0.742850 9 1 0 -4.358789 0.311029 -0.956149 10 1 0 -3.798108 -1.924551 -0.100059 11 6 0 0.037326 -0.422085 1.883656 12 1 0 0.758693 0.349366 2.121591 13 1 0 0.210867 -1.342044 2.413228 14 6 0 -0.279351 2.002762 0.222108 15 1 0 -0.435872 2.938689 -0.293464 16 1 0 0.716107 1.920382 0.646746 17 8 0 2.649783 0.822388 0.037193 18 16 0 2.751414 -0.450465 -0.552093 19 8 0 2.598661 -1.048601 -1.815122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473959 0.000000 3 C 2.522545 1.487589 0.000000 4 C 2.832875 2.522185 1.473606 0.000000 5 C 2.439056 2.870391 2.466672 1.346325 0.000000 6 C 1.346841 2.466678 2.869164 2.437532 1.459139 7 H 1.089568 2.189121 3.492699 3.922209 3.442881 8 H 3.922402 3.491488 2.187808 1.089904 2.130864 9 H 3.393098 3.955882 3.469084 2.134196 1.088540 10 H 2.134107 3.469077 3.955046 3.392179 2.184464 11 C 2.446066 1.343138 2.485505 3.764727 4.203388 12 H 3.455789 2.139284 2.765200 4.193005 4.895224 13 H 2.708387 2.133617 3.482212 4.645303 4.861195 14 C 3.765057 2.486030 1.343243 2.445402 3.669056 15 H 4.650337 3.487055 2.137928 2.710402 4.041872 16 H 4.201211 2.775108 2.146238 3.460193 4.596525 17 O 5.124720 3.909786 3.876840 5.200132 6.099189 18 S 4.955739 4.056262 4.320222 5.532164 6.181674 19 O 5.233686 4.639116 4.835836 5.786228 6.269522 6 7 8 9 10 6 C 0.000000 7 H 2.130559 0.000000 8 H 3.442332 5.011725 0.000000 9 H 2.184352 4.305595 2.496644 0.000000 10 H 1.088832 2.495099 4.306020 2.458673 0.000000 11 C 3.670265 2.652242 4.635130 5.284674 4.571989 12 H 4.591871 3.734136 4.885501 5.971815 5.556155 13 H 4.040623 2.462402 5.586661 5.913300 4.767369 14 C 4.201381 4.637084 2.650260 4.570784 5.282919 15 H 4.863076 5.593448 2.460983 4.767916 5.915500 16 H 4.900144 4.895916 3.735302 5.560022 5.976567 17 O 6.051700 5.476757 5.617222 7.097062 7.009979 18 S 5.903645 5.123501 6.100253 7.162270 6.728558 19 O 5.985921 5.389450 6.340361 7.140906 6.680373 11 12 13 14 15 11 C 0.000000 12 H 1.082645 0.000000 13 H 1.075588 1.801676 0.000000 14 C 2.956503 2.723838 4.028530 0.000000 15 H 4.032192 3.736853 5.105794 1.079941 0.000000 16 H 2.734564 2.155243 3.744216 1.085375 1.802221 17 O 3.432648 2.853890 4.034677 3.163432 3.756239 18 S 3.646910 3.429177 4.005299 3.975329 4.659618 19 O 4.542458 4.564812 4.864835 4.663054 5.236633 16 17 18 19 16 H 0.000000 17 O 2.305699 0.000000 18 S 3.346730 1.406322 0.000000 19 O 4.291814 2.633303 1.405824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6567352 0.4778386 0.4540756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.9850486348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000179 -0.000108 -0.000066 Rot= 1.000000 0.000162 -0.000018 0.000023 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) = -0.144279525050E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054715 0.000090821 0.000311412 2 6 -0.000176519 0.000135673 -0.000115384 3 6 0.000584643 0.000470227 0.000012595 4 6 0.000481976 0.000411643 -0.000126611 5 6 -0.000512266 -0.000523356 0.000099778 6 6 -0.000053628 0.000132605 0.000084039 7 1 0.000061926 0.000118828 -0.000122898 8 1 -0.000020567 0.000044717 0.000031832 9 1 0.000085574 -0.000011151 -0.000017944 10 1 0.000030352 0.000026029 -0.000066181 11 6 0.000348972 0.001402476 -0.001079516 12 1 -0.000466618 -0.000299723 0.000015831 13 1 0.000252627 -0.001123345 0.000933904 14 6 -0.000733493 -0.000650762 0.000000844 15 1 -0.000021268 -0.000102269 0.000079450 16 1 -0.000000703 -0.000032084 -0.000043912 17 8 -0.000083713 0.000325415 0.000363124 18 16 -0.000091914 -0.001305922 -0.001757304 19 8 0.000369335 0.000890178 0.001396939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757304 RMS 0.000537122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt229 Step number 1 out of a maximum of 20 Point Number: 125 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24877 NET REACTION COORDINATE UP TO THIS POINT = 31.16826 # OF POINTS ALONG THE PATH = 229 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.953514 -1.327506 0.783269 2 6 0 -0.983510 -0.244429 1.025909 3 6 0 -1.212008 1.036206 0.305270 4 6 0 -2.520158 1.207039 -0.351647 5 6 0 -3.399060 0.192300 -0.463389 6 6 0 -3.088905 -1.123092 0.087910 7 1 0 -1.712856 -2.300736 1.211143 8 1 0 -2.733665 2.195812 -0.758452 9 1 0 -4.359373 0.312307 -0.961633 10 1 0 -3.812504 -1.919049 -0.082664 11 6 0 0.039029 -0.423635 1.877801 12 1 0 0.762865 0.344278 2.110663 13 1 0 0.206869 -1.343089 2.421970 14 6 0 -0.279421 1.997587 0.220009 15 1 0 -0.432565 2.930954 -0.300740 16 1 0 0.715075 1.915503 0.648538 17 8 0 2.649704 0.817360 0.047366 18 16 0 2.755374 -0.450465 -0.555996 19 8 0 2.610134 -1.037683 -1.820907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474056 0.000000 3 C 2.522985 1.487131 0.000000 4 C 2.834261 2.523035 1.473764 0.000000 5 C 2.439994 2.871172 2.467025 1.347089 0.000000 6 C 1.347004 2.466694 2.869243 2.438481 1.459584 7 H 1.090032 2.189671 3.493800 3.924097 3.444209 8 H 3.924195 3.493102 2.188979 1.090297 2.131635 9 H 3.394382 3.956859 3.469148 2.134325 1.088508 10 H 2.134387 3.469365 3.955579 3.393366 2.184876 11 C 2.446469 1.342915 2.483764 3.765498 4.204879 12 H 3.454787 2.138479 2.763753 4.193515 4.895964 13 H 2.711612 2.138467 3.486356 4.651105 4.866770 14 C 3.765115 2.484321 1.342103 2.443903 3.668548 15 H 4.650037 3.485196 2.136550 2.707863 4.040640 16 H 4.201979 2.773608 2.145844 3.459628 4.596947 17 O 5.131434 3.909626 3.876496 5.199859 6.102386 18 S 4.973576 4.064987 4.323435 5.533563 6.188601 19 O 5.262377 4.652729 4.840497 5.789421 6.282207 6 7 8 9 10 6 C 0.000000 7 H 2.131199 0.000000 8 H 3.443493 5.014010 0.000000 9 H 2.185406 4.307320 2.496357 0.000000 10 H 1.089146 2.495625 4.307280 2.459797 0.000000 11 C 3.671092 2.652742 4.636719 5.286771 4.573182 12 H 4.591387 3.732885 4.887302 5.973052 5.555838 13 H 4.044547 2.463439 5.593357 5.919432 4.770773 14 C 4.201105 4.638175 2.649528 4.569733 5.283401 15 H 4.862353 5.594239 2.458658 4.765912 5.915579 16 H 4.900778 4.897759 3.735238 5.559939 5.978078 17 O 6.057939 5.487151 5.615170 7.099318 7.018901 18 S 5.917992 5.148918 6.096992 7.167007 6.746688 19 O 6.010817 5.429261 6.335652 7.150864 6.711823 11 12 13 14 15 11 C 0.000000 12 H 1.080673 0.000000 13 H 1.081520 1.803677 0.000000 14 C 2.951610 2.719258 4.030537 0.000000 15 H 4.027618 3.732936 5.107785 1.079725 0.000000 16 H 2.727581 2.146821 3.744564 1.086000 1.802594 17 O 3.421430 2.835694 4.034071 3.162674 3.753509 18 S 3.647276 3.422394 4.019943 3.975565 4.654256 19 O 4.546216 4.558450 4.885792 4.661301 5.226758 16 17 18 19 16 H 0.000000 17 O 2.304368 0.000000 18 S 3.348362 1.408045 0.000000 19 O 4.290771 2.633096 1.402113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6607195 0.4760921 0.4531565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.9273226472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000249 -0.000141 0.000123 Rot= 1.000000 0.000189 -0.000012 0.000034 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) = -0.144422397282E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118290 0.000153379 0.000214532 2 6 -0.000215410 -0.000365711 -0.000023522 3 6 -0.000531684 -0.000205648 -0.000270546 4 6 -0.000192744 -0.000405148 -0.000130378 5 6 0.000323428 -0.000139903 0.000152166 6 6 -0.000185671 0.000360402 0.000146589 7 1 0.000025552 0.000348041 -0.000275364 8 1 0.000084752 -0.000192728 0.000141555 9 1 0.000082358 -0.000099081 0.000085727 10 1 0.000151365 0.000153526 -0.000060676 11 6 -0.000281851 -0.001375343 0.001294589 12 1 0.000349836 0.000217906 -0.000077928 13 1 -0.000076631 0.001134278 -0.001007670 14 6 0.000595222 0.000336269 -0.000216440 15 1 -0.000000107 0.000124391 0.000134287 16 1 -0.000201286 0.000037870 -0.000116530 17 8 0.000055106 -0.001337040 -0.000437388 18 16 0.000151581 0.001858342 0.002264446 19 8 -0.000015526 -0.000603801 -0.001817450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002264446 RMS 0.000628812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt230 Step number 1 out of a maximum of 20 Point Number: 126 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24981 NET REACTION COORDINATE UP TO THIS POINT = 31.41807 # OF POINTS ALONG THE PATH = 230 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.962776 -1.324496 0.791975 2 6 0 -0.987140 -0.244959 1.026963 3 6 0 -1.212326 1.033833 0.301102 4 6 0 -2.519060 1.203948 -0.357489 5 6 0 -3.402658 0.192012 -0.461590 6 6 0 -3.098340 -1.120181 0.097854 7 1 0 -1.726824 -2.295215 1.224717 8 1 0 -2.727809 2.190773 -0.771738 9 1 0 -4.362495 0.311982 -0.960000 10 1 0 -3.826752 -1.913604 -0.065001 11 6 0 0.037094 -0.426843 1.877067 12 1 0 0.769603 0.339058 2.099127 13 1 0 0.206780 -1.343509 2.414762 14 6 0 -0.278202 1.994182 0.214423 15 1 0 -0.429875 2.927027 -0.306988 16 1 0 0.714566 1.911916 0.644835 17 8 0 2.652354 0.811965 0.052634 18 16 0 2.757488 -0.451307 -0.554576 19 8 0 2.623708 -1.024898 -1.832321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473935 0.000000 3 C 2.523063 1.487579 0.000000 4 C 2.832622 2.522463 1.473172 0.000000 5 C 2.438131 2.870794 2.467371 1.347441 0.000000 6 C 1.346497 2.467067 2.870215 2.438130 1.458573 7 H 1.088685 2.188558 3.492898 3.921117 3.440690 8 H 3.922702 3.492570 2.187735 1.090413 2.132290 9 H 3.392068 3.956163 3.469151 2.134683 1.088160 10 H 2.134447 3.469893 3.956847 3.393337 2.184205 11 C 2.445953 1.343434 2.485617 3.766517 4.205258 12 H 3.455713 2.139336 2.764715 4.195034 4.897618 13 H 2.709386 2.135005 3.483271 4.648131 4.864080 14 C 3.766295 2.485270 1.342524 2.443972 3.669746 15 H 4.651124 3.485895 2.136863 2.708551 4.042481 16 H 4.202876 2.773794 2.145249 3.458643 4.597149 17 O 5.139117 3.913097 3.879010 5.202440 6.108350 18 S 4.985634 4.070146 4.324031 5.533595 6.194344 19 O 5.292686 4.671406 4.848198 5.795771 6.298957 6 7 8 9 10 6 C 0.000000 7 H 2.128752 0.000000 8 H 3.443239 5.011177 0.000000 9 H 2.183628 4.303165 2.497498 0.000000 10 H 1.089324 2.493732 4.307326 2.457900 0.000000 11 C 3.671139 2.650995 4.638186 5.286888 4.572897 12 H 4.592979 3.733112 4.889029 5.974731 5.557375 13 H 4.042494 2.461864 5.590774 5.916751 4.769027 14 C 4.203096 4.638763 2.647968 4.570614 5.285931 15 H 4.864616 5.594641 2.457349 4.767639 5.918533 16 H 4.902147 4.898632 3.732880 5.559841 5.980137 17 O 6.066771 5.495957 5.614878 7.105175 7.030034 18 S 5.929905 5.164778 6.092309 7.172247 6.762411 19 O 6.039576 5.466838 6.332781 7.166256 6.746973 11 12 13 14 15 11 C 0.000000 12 H 1.082813 0.000000 13 H 1.076190 1.802061 0.000000 14 C 2.953838 2.718353 4.027019 0.000000 15 H 4.029467 3.731719 5.103992 1.079386 0.000000 16 H 2.728948 2.142866 3.740090 1.085178 1.801712 17 O 3.420934 2.820732 4.025736 3.164170 3.755390 18 S 3.648839 3.408593 4.014860 3.973310 4.651206 19 O 4.561557 4.555696 4.897016 4.661018 5.221946 16 17 18 19 16 H 0.000000 17 O 2.305562 0.000000 18 S 3.346182 1.405565 0.000000 19 O 4.290221 2.632099 1.406960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6640668 0.4742594 0.4521528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.8451627248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000180 -0.000100 -0.000099 Rot= 1.000000 0.000143 -0.000034 0.000029 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) = -0.144610304504E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210146 0.000256256 0.000442801 2 6 0.000035099 -0.000064078 0.000139041 3 6 0.000019674 -0.000294946 0.000147321 4 6 -0.000661360 -0.000398383 -0.000311553 5 6 0.000451345 0.000700192 -0.000113953 6 6 -0.000616733 0.000095897 0.000075317 7 1 0.000285370 -0.000316634 0.000081144 8 1 -0.000045161 -0.000252250 0.000120322 9 1 -0.000075330 0.000072880 -0.000052875 10 1 0.000242329 0.000135879 -0.000084702 11 6 0.000203921 0.001243923 -0.001127987 12 1 -0.000476797 -0.000305014 0.000059124 13 1 0.000131849 -0.000854214 0.000699434 14 6 -0.000034263 -0.000131689 -0.000046166 15 1 -0.000025349 0.000196341 -0.000056723 16 1 0.000165540 0.000019692 0.000031749 17 8 -0.000162412 0.001144935 0.000843434 18 16 -0.000099795 -0.002455314 -0.003167925 19 8 0.000451928 0.001206529 0.002322197 ------------------------------------------------------------------- Cartesian Forces: Max 0.003167925 RMS 0.000752660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt231 Step number 1 out of a maximum of 20 Point Number: 127 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24461 NET REACTION COORDINATE UP TO THIS POINT = 31.66268 # OF POINTS ALONG THE PATH = 231 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973933 -1.321815 0.804753 2 6 0 -0.990710 -0.246665 1.028436 3 6 0 -1.213292 1.030414 0.299897 4 6 0 -2.518404 1.201122 -0.363191 5 6 0 -3.403872 0.193012 -0.465389 6 6 0 -3.107940 -1.116320 0.107234 7 1 0 -1.744780 -2.290507 1.250791 8 1 0 -2.722447 2.184742 -0.785284 9 1 0 -4.362053 0.313523 -0.968253 10 1 0 -3.841177 -1.906291 -0.047320 11 6 0 0.039574 -0.430996 1.869685 12 1 0 0.777122 0.329287 2.085508 13 1 0 0.205108 -1.348316 2.414169 14 6 0 -0.276377 1.989293 0.211128 15 1 0 -0.424632 2.920539 -0.315555 16 1 0 0.715781 1.907518 0.644714 17 8 0 2.652019 0.808920 0.063065 18 16 0 2.761816 -0.449939 -0.560069 19 8 0 2.632456 -1.016366 -1.833399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474011 0.000000 3 C 2.523180 1.487025 0.000000 4 C 2.832975 2.523204 1.473820 0.000000 5 C 2.439812 2.871964 2.466890 1.345653 0.000000 6 C 1.347120 2.467301 2.869717 2.437085 1.459391 7 H 1.090791 2.189828 3.495024 3.923633 3.444666 8 H 3.922299 3.492883 2.188068 1.089635 2.129240 9 H 3.394259 3.958097 3.469414 2.133769 1.088810 10 H 2.134066 3.469404 3.956081 3.391978 2.184740 11 C 2.445783 1.342820 2.483873 3.767333 4.207051 12 H 3.454675 2.138774 2.764368 4.197227 4.899628 13 H 2.709086 2.136322 3.484302 4.650901 4.867472 14 C 3.767961 2.485513 1.343555 2.444943 3.669541 15 H 4.653277 3.486824 2.138536 2.709713 4.041995 16 H 4.205801 2.774862 2.146982 3.460465 4.598195 17 O 5.146802 3.913525 3.878888 5.202767 6.110026 18 S 5.005020 4.079966 4.328102 5.535837 6.199843 19 O 5.317139 4.680798 4.850777 5.797424 6.306449 6 7 8 9 10 6 C 0.000000 7 H 2.131817 0.000000 8 H 3.441250 5.012912 0.000000 9 H 2.184930 4.307580 2.494643 0.000000 10 H 1.088843 2.495515 4.304962 2.459066 0.000000 11 C 3.671887 2.650421 4.638934 5.289851 4.572924 12 H 4.593153 3.730960 4.891947 5.978028 5.556568 13 H 4.043768 2.458299 5.593709 5.921271 4.768929 14 C 4.203972 4.642606 2.648452 4.570765 5.286793 15 H 4.865709 5.599216 2.458047 4.767162 5.919714 16 H 4.904418 4.903580 3.734054 5.561194 5.982467 17 O 6.073354 5.508990 5.612260 7.106774 7.038902 18 S 5.945031 5.193872 6.088465 7.176280 6.781105 19 O 6.060379 5.504167 6.326185 7.172185 6.774214 11 12 13 14 15 11 C 0.000000 12 H 1.081011 0.000000 13 H 1.079510 1.802657 0.000000 14 C 2.951006 2.716391 4.028009 0.000000 15 H 4.027846 3.731474 5.105986 1.080089 0.000000 16 H 2.725152 2.137863 3.740616 1.085846 1.802462 17 O 3.409711 2.799207 4.021036 3.160807 3.750742 18 S 3.648926 3.397835 4.023671 3.971802 4.644713 19 O 4.558347 4.539920 4.903472 4.655683 5.210456 16 17 18 19 16 H 0.000000 17 O 2.300923 0.000000 18 S 3.345947 1.408928 0.000000 19 O 4.285298 2.632228 1.399622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6686861 0.4727604 0.4512929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.8169636021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000154 -0.000215 -0.000008 Rot= 1.000000 0.000165 -0.000019 0.000042 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) = -0.144598490214E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271703 -0.000076618 0.000475386 2 6 -0.000415914 -0.000161861 -0.000241595 3 6 0.000684834 0.000950313 -0.000494659 4 6 0.001185677 0.000767289 -0.000186195 5 6 -0.001027900 -0.001395584 0.000253893 6 6 0.000088066 0.000193937 0.000383867 7 1 -0.000035307 0.000619243 -0.000526104 8 1 0.000023928 0.000291412 0.000065179 9 1 0.000183754 -0.000086000 0.000046308 10 1 0.000086925 0.000028870 -0.000173652 11 6 0.000095221 -0.000791693 0.000576210 12 1 0.000180546 0.000268668 0.000041756 13 1 0.000038097 0.000371742 -0.000265707 14 6 -0.000766632 -0.000661323 -0.000059447 15 1 -0.000067519 -0.000175408 0.000200597 16 1 -0.000183652 -0.000036911 -0.000095864 17 8 0.000121264 -0.002149149 -0.000810596 18 16 0.000295387 0.003637477 0.004865260 19 8 -0.000215072 -0.001594404 -0.004054638 ------------------------------------------------------------------- Cartesian Forces: Max 0.004865260 RMS 0.001124255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt232 Step number 1 out of a maximum of 20 Point Number: 128 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24446 NET REACTION COORDINATE UP TO THIS POINT = 31.90714 # OF POINTS ALONG THE PATH = 232 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.980432 -1.319061 0.814245 2 6 0 -0.991389 -0.247526 1.027652 3 6 0 -1.211493 1.028305 0.294528 4 6 0 -2.514119 1.199074 -0.372830 5 6 0 -3.406146 0.192264 -0.464399 6 6 0 -3.114686 -1.113651 0.117523 7 1 0 -1.756136 -2.284539 1.265078 8 1 0 -2.713014 2.181248 -0.804212 9 1 0 -4.361778 0.313358 -0.970892 10 1 0 -3.853040 -1.900671 -0.029978 11 6 0 0.043029 -0.434613 1.864617 12 1 0 0.787480 0.323490 2.070717 13 1 0 0.207378 -1.350238 2.411850 14 6 0 -0.277838 1.987325 0.210859 15 1 0 -0.425122 2.917327 -0.317131 16 1 0 0.712651 1.906075 0.648375 17 8 0 2.651500 0.804260 0.066394 18 16 0 2.760378 -0.451189 -0.555042 19 8 0 2.642225 -1.004478 -1.846193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473749 0.000000 3 C 2.524183 1.487838 0.000000 4 C 2.834603 2.524423 1.473555 0.000000 5 C 2.439609 2.872400 2.468084 1.348245 0.000000 6 C 1.346903 2.467164 2.870793 2.439227 1.459108 7 H 1.088901 2.188751 3.494787 3.923371 3.442118 8 H 3.925333 3.495520 2.188852 1.091015 2.133533 9 H 3.394454 3.958320 3.469400 2.134483 1.088317 10 H 2.134863 3.469944 3.957521 3.393917 2.183761 11 C 2.445388 1.343701 2.485786 3.770160 4.208812 12 H 3.455146 2.139724 2.765412 4.199777 4.902095 13 H 2.709211 2.137526 3.486217 4.654028 4.869258 14 C 3.767637 2.484122 1.341056 2.441922 3.669404 15 H 4.652524 3.485024 2.135628 2.705439 4.041554 16 H 4.204962 2.772291 2.144299 3.457565 4.597815 17 O 5.150007 3.911638 3.876204 5.199271 6.111576 18 S 5.010332 4.077027 4.322780 5.529637 6.200666 19 O 5.342831 4.694157 4.854486 5.797786 6.318571 6 7 8 9 10 6 C 0.000000 7 H 2.129206 0.000000 8 H 3.444894 5.014063 0.000000 9 H 2.185462 4.305578 2.497042 0.000000 10 H 1.089184 2.494300 4.308266 2.458874 0.000000 11 C 3.672138 2.649277 4.643398 5.291682 4.573638 12 H 4.594262 3.731066 4.895911 5.980498 5.558258 13 H 4.044257 2.458331 5.598494 5.923486 4.769957 14 C 4.203864 4.641719 2.645384 4.569165 5.287398 15 H 4.865333 5.597713 2.452246 4.765010 5.919981 16 H 4.903984 4.902700 3.731073 5.559551 5.983060 17 O 6.076998 5.514053 5.606430 7.106548 7.045209 18 S 5.950426 5.203163 6.078637 7.175136 6.790727 19 O 6.083595 5.537521 6.317686 7.180453 6.803694 11 12 13 14 15 11 C 0.000000 12 H 1.082315 0.000000 13 H 1.079279 1.803956 0.000000 14 C 2.950195 2.713359 4.027297 0.000000 15 H 4.026746 3.728299 5.104851 1.079523 0.000000 16 H 2.721480 2.129138 3.737475 1.085859 1.802598 17 O 3.401843 2.779033 4.014569 3.162520 3.752032 18 S 3.638545 3.374472 4.016036 3.970354 4.642296 19 O 4.566254 4.532744 4.917211 4.659304 5.208378 16 17 18 19 16 H 0.000000 17 O 2.304742 0.000000 18 S 3.346355 1.405058 0.000000 19 O 4.291555 2.632415 1.409667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6709043 0.4719157 0.4510665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.7688617678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000051 -0.000065 -0.000051 Rot= 1.000000 0.000130 -0.000022 0.000024 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) = -0.144632789379E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366858 0.000490067 0.000153759 2 6 0.000339572 -0.000161581 0.000274529 3 6 -0.001532796 -0.001552122 0.000254500 4 6 -0.001165911 -0.001299713 -0.000290677 5 6 0.001395020 0.001163677 -0.000091012 6 6 -0.000520493 0.000581204 0.000186882 7 1 0.000278895 -0.000226120 -0.000042484 8 1 0.000002089 -0.000589819 0.000306059 9 1 -0.000030848 -0.000104724 0.000144488 10 1 0.000270425 0.000032478 -0.000100098 11 6 -0.000186847 -0.000005693 -0.000293698 12 1 -0.000286914 -0.000169016 0.000048232 13 1 -0.000048931 0.000393753 -0.000244980 14 6 0.001669548 0.001127004 -0.000331548 15 1 0.000037621 0.000267879 0.000067691 16 1 -0.000058640 0.000173275 -0.000023927 17 8 -0.000229994 0.001759094 0.001176543 18 16 -0.000196444 -0.004048086 -0.005852480 19 8 0.000631506 0.002168443 0.004658220 ------------------------------------------------------------------- Cartesian Forces: Max 0.005852480 RMS 0.001324219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt233 Step number 1 out of a maximum of 20 Point Number: 129 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23739 NET REACTION COORDINATE UP TO THIS POINT = 32.14453 # OF POINTS ALONG THE PATH = 233 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.990304 -1.316004 0.822850 2 6 0 -0.993538 -0.249563 1.027565 3 6 0 -1.213023 1.025347 0.295059 4 6 0 -2.511761 1.194568 -0.379783 5 6 0 -3.405890 0.192527 -0.468121 6 6 0 -3.124176 -1.109863 0.126626 7 1 0 -1.774143 -2.278250 1.287435 8 1 0 -2.702326 2.171617 -0.827990 9 1 0 -4.360692 0.311945 -0.977466 10 1 0 -3.873097 -1.892756 -0.002064 11 6 0 0.046009 -0.441279 1.855974 12 1 0 0.803730 0.310550 2.046150 13 1 0 0.213337 -1.355878 2.396144 14 6 0 -0.275740 1.986079 0.211395 15 1 0 -0.423779 2.916132 -0.316212 16 1 0 0.710902 1.907407 0.655182 17 8 0 2.652096 0.803667 0.074938 18 16 0 2.764207 -0.448642 -0.561884 19 8 0 2.645774 -1.000283 -1.839793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474024 0.000000 3 C 2.522826 1.486652 0.000000 4 C 2.832175 2.524113 1.473353 0.000000 5 C 2.438473 2.872623 2.466718 1.345866 0.000000 6 C 1.346435 2.468081 2.870539 2.437602 1.459214 7 H 1.090176 2.189166 3.494770 3.922265 3.442283 8 H 3.923741 3.496448 2.189337 1.091709 2.131034 9 H 3.392653 3.958935 3.469306 2.134196 1.088733 10 H 2.134956 3.471611 3.959748 3.395214 2.187212 11 C 2.445212 1.343010 2.484473 3.770516 4.209362 12 H 3.456699 2.140425 2.764878 4.202276 4.904732 13 H 2.707930 2.133891 3.481278 4.651528 4.868304 14 C 3.770591 2.485852 1.344807 2.444539 3.671023 15 H 4.654292 3.485970 2.138136 2.706934 4.041545 16 H 4.208919 2.774221 2.146906 3.459024 4.598978 17 O 5.157932 3.912473 3.877724 5.198557 6.112905 18 S 5.027444 4.084928 4.327280 5.528937 6.204030 19 O 5.355611 4.693603 4.852945 5.792164 6.318774 6 7 8 9 10 6 C 0.000000 7 H 2.129600 0.000000 8 H 3.443451 5.013767 0.000000 9 H 2.183925 4.304547 2.496177 0.000000 10 H 1.091039 2.493396 4.309523 2.459647 0.000000 11 C 3.672563 2.647764 4.645883 5.292895 4.573673 12 H 4.596803 3.731350 4.900682 5.984439 5.560797 13 H 4.043542 2.455624 5.598156 5.923228 4.768500 14 C 4.207806 4.646243 2.646330 4.571974 5.294516 15 H 4.867944 5.601497 2.451121 4.766375 5.926372 16 H 4.908270 4.908658 3.730915 5.561663 5.990514 17 O 6.085194 5.528106 5.599679 7.108343 7.060792 18 S 5.965260 5.231068 6.067912 7.177422 6.815620 19 O 6.096813 5.563130 6.299751 7.180258 6.831503 11 12 13 14 15 11 C 0.000000 12 H 1.084231 0.000000 13 H 1.075302 1.802233 0.000000 14 C 2.949615 2.709055 4.022561 0.000000 15 H 4.026326 3.725129 5.100281 1.079483 0.000000 16 H 2.720351 2.119755 3.731963 1.084711 1.802396 17 O 3.393180 2.746870 3.999897 3.160529 3.751868 18 S 3.637953 3.349879 4.009981 3.970781 4.641693 19 O 4.553016 4.495771 4.897587 4.654134 5.204013 16 17 18 19 16 H 0.000000 17 O 2.307198 0.000000 18 S 3.353846 1.409393 0.000000 19 O 4.292236 2.630679 1.396919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6762530 0.4710402 0.4503894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.8132668648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000052 -0.000183 -0.000140 Rot= 1.000000 0.000137 -0.000042 0.000037 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) = -0.144065042930E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008535 -0.000077008 0.001362008 2 6 -0.000578145 -0.000212596 -0.000210089 3 6 0.001889708 0.001937834 -0.000805495 4 6 0.000914154 0.001077386 -0.000915082 5 6 -0.001021447 -0.001310422 -0.000048735 6 6 -0.001427188 0.000134260 0.000641613 7 1 0.000253701 0.000200117 -0.000479371 8 1 0.000020144 -0.000547902 0.000791534 9 1 0.000166056 0.000029731 -0.000016758 10 1 0.001011507 0.000750238 -0.000530995 11 6 0.001518294 0.001313995 -0.001471474 12 1 -0.001137616 -0.000422737 0.000320036 13 1 0.000109990 -0.001130670 0.001138782 14 6 -0.002305525 -0.001588295 0.000296423 15 1 0.000072628 0.000045010 -0.000049026 16 1 0.000319942 -0.000072833 -0.000010486 17 8 0.000139307 -0.002586032 -0.000930586 18 16 0.000457132 0.005142844 0.007461970 19 8 -0.000394109 -0.002682921 -0.006544268 ------------------------------------------------------------------- Cartesian Forces: Max 0.007461970 RMS 0.001776932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt234 Step number 1 out of a maximum of 20 Point Number: 130 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24041 NET REACTION COORDINATE UP TO THIS POINT = 32.38493 # OF POINTS ALONG THE PATH = 234 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.996560 -1.313466 0.833646 2 6 0 -0.993761 -0.250183 1.025895 3 6 0 -1.211412 1.024552 0.290931 4 6 0 -2.509652 1.192172 -0.385893 5 6 0 -3.406991 0.191484 -0.469682 6 6 0 -3.129702 -1.106879 0.134786 7 1 0 -1.785168 -2.273442 1.305722 8 1 0 -2.698265 2.165742 -0.835005 9 1 0 -4.358724 0.311179 -0.984274 10 1 0 -3.877229 -1.885752 0.005196 11 6 0 0.054165 -0.444195 1.844047 12 1 0 0.809297 0.303209 2.033841 13 1 0 0.217439 -1.360690 2.393322 14 6 0 -0.278331 1.985662 0.212988 15 1 0 -0.422007 2.915792 -0.315595 16 1 0 0.708629 1.907628 0.660004 17 8 0 2.650548 0.800634 0.076918 18 16 0 2.762577 -0.449962 -0.555490 19 8 0 2.653445 -0.992164 -1.851046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474156 0.000000 3 C 2.525336 1.487445 0.000000 4 C 2.833507 2.524174 1.473639 0.000000 5 C 2.439848 2.873239 2.468421 1.346705 0.000000 6 C 1.347255 2.467843 2.871797 2.437458 1.458773 7 H 1.090457 2.190481 3.497965 3.923891 3.443578 8 H 3.921948 3.493562 2.186499 1.088630 2.129189 9 H 3.394720 3.959657 3.469960 2.133841 1.088544 10 H 2.133251 3.468617 3.957031 3.390698 2.182096 11 C 2.445816 1.343563 2.484164 3.771404 4.211536 12 H 3.453541 2.138508 2.764297 4.202475 4.904814 13 H 2.708617 2.137776 3.485834 4.655981 4.872630 14 C 3.771177 2.484283 1.341808 2.442761 3.670644 15 H 4.656887 3.485669 2.137247 2.708149 4.044221 16 H 4.209946 2.772752 2.145367 3.458773 4.599965 17 O 5.161169 3.909700 3.874361 5.195686 6.112578 18 S 5.032367 4.080535 4.322408 5.524650 6.203418 19 O 5.378973 4.704194 4.857194 5.794443 6.327565 6 7 8 9 10 6 C 0.000000 7 H 2.130665 0.000000 8 H 3.440448 5.012266 0.000000 9 H 2.184875 4.306685 2.493754 0.000000 10 H 1.087306 2.493670 4.302383 2.457111 0.000000 11 C 3.673926 2.649356 4.643809 5.295619 4.573327 12 H 4.594614 3.728343 4.899215 5.984775 5.556121 13 H 4.045832 2.454878 5.599923 5.928285 4.769187 14 C 4.207166 4.648074 2.643256 4.570223 5.289905 15 H 4.869942 5.604911 2.452288 4.767482 5.924212 16 H 4.908757 4.910939 3.729424 5.561508 5.987371 17 O 6.087137 5.534932 5.595080 7.106025 7.059298 18 S 5.968834 5.241295 6.061422 7.174686 6.816369 19 O 6.115675 5.595368 6.296468 7.184742 6.847908 11 12 13 14 15 11 C 0.000000 12 H 1.079287 0.000000 13 H 1.080890 1.802243 0.000000 14 C 2.945354 2.707229 4.024638 0.000000 15 H 4.022474 3.723110 5.102490 1.079436 0.000000 16 H 2.713181 2.114645 3.731964 1.086280 1.801812 17 O 3.378394 2.732614 3.994629 3.162457 3.750806 18 S 3.618467 3.329745 4.000330 3.971139 4.639765 19 O 4.550850 4.491238 4.907605 4.660793 5.204626 16 17 18 19 16 H 0.000000 17 O 2.310081 0.000000 18 S 3.354752 1.405874 0.000000 19 O 4.300753 2.632713 1.408672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6787633 0.4705601 0.4502419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.7888569755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000002 -0.000086 0.000023 Rot= 1.000000 0.000059 -0.000010 0.000021 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) = -0.144791999585E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437481 0.000479264 0.000621843 2 6 0.000181463 -0.000491002 0.000025352 3 6 -0.001067349 -0.000978354 -0.000033623 4 6 0.000458896 -0.000629868 -0.000303936 5 6 0.000138597 -0.000223516 -0.000029769 6 6 0.000395472 0.000702389 0.000795687 7 1 0.000236851 0.000445114 -0.000565062 8 1 -0.000231267 0.000769922 -0.000053118 9 1 0.000010254 -0.000069857 0.000131033 10 1 -0.000349280 -0.000704997 -0.000327096 11 6 -0.001002049 -0.001971554 0.000309249 12 1 0.000748732 0.000942546 0.000261468 13 1 -0.000136831 0.000931353 -0.000608330 14 6 0.001180331 0.000718118 -0.000006386 15 1 -0.000112112 0.000152541 -0.000025921 16 1 -0.000230873 0.000046240 -0.000152300 17 8 -0.000185972 0.001015857 0.000818519 18 16 -0.000118673 -0.002933311 -0.004680203 19 8 0.000521293 0.001799115 0.003822594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680203 RMS 0.001087148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt235 Step number 1 out of a maximum of 20 Point Number: 131 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22069 NET REACTION COORDINATE UP TO THIS POINT = 32.60562 # OF POINTS ALONG THE PATH = 235 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006065 -1.309249 0.845885 2 6 0 -0.995522 -0.252382 1.026883 3 6 0 -1.211651 1.021836 0.289040 4 6 0 -2.504723 1.188719 -0.396962 5 6 0 -3.407178 0.190806 -0.473323 6 6 0 -3.137267 -1.102882 0.144423 7 1 0 -1.800705 -2.263852 1.328803 8 1 0 -2.686267 2.159892 -0.860100 9 1 0 -4.355279 0.308759 -0.994910 10 1 0 -3.890501 -1.879244 0.022202 11 6 0 0.056288 -0.452816 1.838087 12 1 0 0.827727 0.292830 2.008047 13 1 0 0.223546 -1.366950 2.380951 14 6 0 -0.279101 1.985589 0.216653 15 1 0 -0.422142 2.915731 -0.313271 16 1 0 0.703088 1.909617 0.671993 17 8 0 2.649752 0.798934 0.083700 18 16 0 2.765440 -0.447973 -0.560785 19 8 0 2.657905 -0.986859 -1.848994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473406 0.000000 3 C 2.524902 1.488206 0.000000 4 C 2.834285 2.526221 1.473256 0.000000 5 C 2.439998 2.874563 2.468227 1.347623 0.000000 6 C 1.346942 2.467621 2.871121 2.438164 1.458797 7 H 1.089333 2.187575 3.496260 3.923537 3.442928 8 H 3.925303 3.498341 2.188650 1.091162 2.132278 9 H 3.394891 3.961123 3.469785 2.134580 1.088514 10 H 2.134114 3.469432 3.957739 3.392414 2.182716 11 C 2.443612 1.343328 2.486326 3.774766 4.213367 12 H 3.456538 2.141069 2.765049 4.206175 4.909381 13 H 2.707567 2.135858 3.484563 4.657434 4.873975 14 C 3.772836 2.485608 1.343022 2.442318 3.671808 15 H 4.658639 3.487366 2.138444 2.706791 4.044907 16 H 4.210802 2.772268 2.145002 3.457226 4.600038 17 O 5.167398 3.909334 3.873278 5.191491 6.112814 18 S 5.048542 4.087026 4.324325 5.520888 6.206198 19 O 5.396196 4.707192 4.855873 5.787423 6.329660 6 7 8 9 10 6 C 0.000000 7 H 2.130024 0.000000 8 H 3.443568 5.014482 0.000000 9 H 2.185032 4.306253 2.496091 0.000000 10 H 1.088594 2.494469 4.306188 2.457212 0.000000 11 C 3.672856 2.643415 4.650599 5.297905 4.572666 12 H 4.598074 3.729162 4.905135 5.990122 5.560859 13 H 4.045596 2.451334 5.604466 5.930437 4.769855 14 C 4.208679 4.648645 2.642769 4.571091 5.293104 15 H 4.871410 5.605793 2.448791 4.767652 5.927380 16 H 4.909359 4.911031 3.727959 5.561330 5.989888 17 O 6.091813 5.544142 5.587134 7.104516 7.067625 18 S 5.980649 5.264754 6.050757 7.173963 6.833004 19 O 6.129534 5.622126 6.280138 7.182816 6.868722 11 12 13 14 15 11 C 0.000000 12 H 1.086275 0.000000 13 H 1.076251 1.805259 0.000000 14 C 2.947432 2.701776 4.021984 0.000000 15 H 4.025462 3.718911 5.100696 1.080021 0.000000 16 H 2.712788 2.101090 3.726445 1.085266 1.802540 17 O 3.372064 2.697968 3.981821 3.162912 3.751659 18 S 3.618579 3.301881 3.994941 3.974401 4.640737 19 O 4.544027 4.456896 4.895203 4.661368 5.203397 16 17 18 19 16 H 0.000000 17 O 2.317155 0.000000 18 S 3.366195 1.408375 0.000000 19 O 4.308858 2.631431 1.400516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6814426 0.4697334 0.4497574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.7900077397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000057 -0.000090 -0.000207 Rot= 1.000000 0.000112 -0.000014 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) = -0.144712551848E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000686997 0.000522902 0.000583883 2 6 -0.000251181 0.000462870 -0.000103145 3 6 0.000232735 -0.000150778 0.000055732 4 6 -0.000491428 -0.000769768 -0.000681145 5 6 0.001029514 0.000498100 -0.000314772 6 6 -0.000489334 0.000558952 0.000579827 7 1 0.000210855 -0.000242354 -0.000398337 8 1 -0.000065962 -0.000436451 0.000589830 9 1 0.000006465 -0.000025456 0.000247793 10 1 0.000103030 -0.000271108 -0.000232898 11 6 0.002032236 0.001803762 -0.001550886 12 1 -0.001724573 -0.001088792 0.000333969 13 1 -0.000068224 -0.000562447 0.000871663 14 6 -0.000249593 -0.000041025 0.000012664 15 1 -0.000006195 -0.000179909 0.000101203 16 1 0.000220043 0.000047325 -0.000063216 17 8 0.000011982 -0.001526366 -0.000394215 18 16 0.000257014 0.002619266 0.003689546 19 8 -0.000070387 -0.001218725 -0.003327493 ------------------------------------------------------------------- Cartesian Forces: Max 0.003689546 RMS 0.000999490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt236 Step number 1 out of a maximum of 20 Point Number: 132 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23692 NET REACTION COORDINATE UP TO THIS POINT = 32.84254 # OF POINTS ALONG THE PATH = 236 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014800 -1.304699 0.855765 2 6 0 -0.997352 -0.252453 1.025766 3 6 0 -1.212659 1.019940 0.287568 4 6 0 -2.504333 1.184738 -0.401375 5 6 0 -3.407733 0.189915 -0.475331 6 6 0 -3.145727 -1.099436 0.154093 7 1 0 -1.813026 -2.257002 1.343242 8 1 0 -2.683194 2.152963 -0.867734 9 1 0 -4.355108 0.306687 -0.998799 10 1 0 -3.903380 -1.874865 0.040542 11 6 0 0.061901 -0.454591 1.827232 12 1 0 0.826409 0.286584 2.000118 13 1 0 0.225060 -1.368164 2.379014 14 6 0 -0.279270 1.983729 0.215289 15 1 0 -0.421894 2.912948 -0.314592 16 1 0 0.702415 1.908914 0.672594 17 8 0 2.647897 0.794310 0.089880 18 16 0 2.766857 -0.449027 -0.559104 19 8 0 2.669395 -0.977720 -1.857946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473541 0.000000 3 C 2.523931 1.486700 0.000000 4 C 2.831491 2.524528 1.473167 0.000000 5 C 2.438432 2.873833 2.467652 1.345836 0.000000 6 C 1.346653 2.468342 2.871642 2.436675 1.458509 7 H 1.088681 2.187311 3.494744 3.920098 3.440596 8 H 3.920794 3.494772 2.186535 1.089468 2.128965 9 H 3.393084 3.960559 3.469647 2.133836 1.088657 10 H 2.134576 3.471007 3.959912 3.393199 2.185202 11 C 2.445224 1.343587 2.483810 3.773546 4.213733 12 H 3.451694 2.136826 2.761963 4.203295 4.905624 13 H 2.709481 2.137845 3.484856 4.658053 4.875662 14 C 3.773067 2.484557 1.343625 2.443270 3.671785 15 H 4.657857 3.485322 2.138079 2.707543 4.044252 16 H 4.212377 2.772264 2.146166 3.458479 4.600653 17 O 5.170412 3.906333 3.872194 5.190303 6.111908 18 S 5.059472 4.088975 4.325652 5.520825 6.208126 19 O 5.423359 4.720894 4.864589 5.793556 6.340859 6 7 8 9 10 6 C 0.000000 7 H 2.128409 0.000000 8 H 3.440373 5.009330 0.000000 9 H 2.183791 4.303468 2.494235 0.000000 10 H 1.090056 2.492516 4.305487 2.458345 0.000000 11 C 3.674793 2.645427 4.647335 5.298676 4.575248 12 H 4.594206 3.723967 4.901556 5.986821 5.557221 13 H 4.047801 2.452887 5.603360 5.932342 4.771710 14 C 4.210253 4.648493 2.642050 4.571535 5.296552 15 H 4.872182 5.604644 2.448881 4.767693 5.930431 16 H 4.911946 4.912440 3.727535 5.562304 5.994149 17 O 6.095612 5.548086 5.584219 7.103878 7.074332 18 S 5.990854 5.278543 6.047202 7.175431 6.847236 19 O 6.154573 5.654756 6.279483 7.192460 6.900036 11 12 13 14 15 11 C 0.000000 12 H 1.078750 0.000000 13 H 1.079675 1.800936 0.000000 14 C 2.942816 2.699711 4.021348 0.000000 15 H 4.020172 3.716710 5.099213 1.079149 0.000000 16 H 2.707325 2.099917 3.725450 1.085555 1.801857 17 O 3.356415 2.687865 3.973231 3.162081 3.751779 18 S 3.607133 3.294856 3.992252 3.974528 4.640129 19 O 4.544582 4.458668 4.907041 4.665095 5.203394 16 17 18 19 16 H 0.000000 17 O 2.316635 0.000000 18 S 3.367326 1.407558 0.000000 19 O 4.313386 2.633359 1.405705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6860752 0.4685971 0.4491032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.7746373658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000238 -0.000107 0.000114 Rot= 1.000000 0.000120 -0.000023 0.000014 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) = -0.145149718333E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042282 0.000279222 0.000470319 2 6 0.000037716 -0.000331359 0.000162620 3 6 0.000779457 0.000749269 -0.000478394 4 6 0.000944293 0.000521060 -0.000451293 5 6 -0.000976033 -0.001048885 -0.000074279 6 6 -0.000818315 -0.000059483 0.000350232 7 1 0.000309202 -0.000484107 -0.000023670 8 1 -0.000160176 0.000459437 0.000065285 9 1 0.000034978 0.000050174 0.000093373 10 1 0.000540544 0.000381152 -0.000231275 11 6 -0.001288145 -0.001562501 0.000259362 12 1 0.001232201 0.001161208 0.000304157 13 1 -0.000116749 0.000412967 -0.000392190 14 6 -0.000708317 -0.000560158 0.000285029 15 1 -0.000050799 0.000170645 -0.000162888 16 1 0.000058471 -0.000030715 -0.000126660 17 8 -0.000052663 -0.000600338 -0.000041246 18 16 -0.000005485 -0.000286820 -0.001296559 19 8 0.000282100 0.000779233 0.001288079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562501 RMS 0.000593047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt237 Step number 1 out of a maximum of 20 Point Number: 133 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22439 NET REACTION COORDINATE UP TO THIS POINT = 33.06693 # OF POINTS ALONG THE PATH = 237 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024957 -1.301379 0.868514 2 6 0 -1.000990 -0.254323 1.028382 3 6 0 -1.210138 1.016943 0.282254 4 6 0 -2.499623 1.181431 -0.411279 5 6 0 -3.410156 0.189417 -0.475863 6 6 0 -3.154733 -1.095244 0.164071 7 1 0 -1.828302 -2.251369 1.365536 8 1 0 -2.674873 2.147684 -0.883523 9 1 0 -4.355830 0.307218 -1.000886 10 1 0 -3.911775 -1.866644 0.050558 11 6 0 0.058315 -0.461008 1.827913 12 1 0 0.836570 0.278378 1.988076 13 1 0 0.218803 -1.372645 2.379372 14 6 0 -0.279425 1.980954 0.213611 15 1 0 -0.419512 2.908641 -0.322348 16 1 0 0.701347 1.907587 0.673150 17 8 0 2.647881 0.788888 0.096475 18 16 0 2.770437 -0.447774 -0.562868 19 8 0 2.679244 -0.966456 -1.863185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473224 0.000000 3 C 2.526310 1.488814 0.000000 4 C 2.833288 2.525849 1.473368 0.000000 5 C 2.438974 2.874671 2.469740 1.348085 0.000000 6 C 1.347266 2.468357 2.873456 2.437919 1.457776 7 H 1.090039 2.187763 3.498212 3.923245 3.442448 8 H 3.922762 3.496699 2.187021 1.089667 2.131112 9 H 3.393407 3.960834 3.470668 2.134805 1.088038 10 H 2.132759 3.468196 3.958232 3.390904 2.180855 11 C 2.442681 1.343166 2.486438 3.775530 4.214347 12 H 3.455052 2.140423 2.764837 4.207445 4.910559 13 H 2.705962 2.136285 3.485672 4.658420 4.874602 14 C 3.774849 2.486157 1.341737 2.441107 3.672391 15 H 4.660457 3.488112 2.137558 2.705184 4.044958 16 H 4.215253 2.774527 2.144719 3.456804 4.601825 17 O 5.176936 3.907813 3.869216 5.187359 6.114470 18 S 5.076741 4.097947 4.324882 5.518226 6.213961 19 O 5.450124 4.734175 4.864573 5.791554 6.351495 6 7 8 9 10 6 C 0.000000 7 H 2.130624 0.000000 8 H 3.441556 5.012646 0.000000 9 H 2.183269 4.305197 2.495337 0.000000 10 H 1.086764 2.493600 4.303169 2.455280 0.000000 11 C 3.673459 2.641686 4.650535 5.298769 4.571260 12 H 4.598297 3.726757 4.906182 5.991306 5.558946 13 H 4.045399 2.447582 5.604692 5.930882 4.767503 14 C 4.211039 4.651721 2.640014 4.570938 5.293823 15 H 4.873308 5.608862 2.445532 4.766803 5.927757 16 H 4.913808 4.916852 3.725552 5.562249 5.992774 17 O 6.101217 5.557866 5.580182 7.105503 7.076937 18 S 6.004607 5.302838 6.040748 7.179524 6.858677 19 O 6.177511 5.691538 6.270899 7.201255 6.922014 11 12 13 14 15 11 C 0.000000 12 H 1.085369 0.000000 13 H 1.077472 1.805721 0.000000 14 C 2.946730 2.700544 4.023106 0.000000 15 H 4.025726 3.719420 5.102563 1.080499 0.000000 16 H 2.712418 2.098008 3.728803 1.085574 1.802622 17 O 3.356481 2.668261 3.972941 3.162888 3.752022 18 S 3.615469 3.282446 4.002874 3.975337 4.636718 19 O 4.555102 4.447164 4.921183 4.664121 5.195464 16 17 18 19 16 H 0.000000 17 O 2.317981 0.000000 18 S 3.369956 1.406800 0.000000 19 O 4.313374 2.631061 1.402915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881667 0.4670807 0.4482929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.7029209353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000116 -0.000119 -0.000044 Rot= 1.000000 0.000145 -0.000009 0.000036 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) = -0.145299194032E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666085 0.000145075 0.000253607 2 6 -0.000268409 0.000739584 -0.000357542 3 6 -0.001159497 -0.001679677 0.000509103 4 6 -0.000977326 -0.001398415 -0.000137808 5 6 0.001304184 0.001427157 -0.000142133 6 6 0.000931491 0.000326402 0.000568490 7 1 0.000071078 0.000086083 -0.000433129 8 1 -0.000111316 0.000149823 -0.000025946 9 1 -0.000169926 0.000106178 0.000015663 10 1 -0.000709070 -0.000838790 -0.000051592 11 6 0.001508924 0.001312339 -0.000514911 12 1 -0.001166714 -0.000913792 0.000137959 13 1 0.000009546 -0.000154142 0.000403771 14 6 0.001158396 0.000986161 -0.000532765 15 1 0.000003090 -0.000256864 0.000275173 16 1 0.000031117 0.000086831 0.000078822 17 8 -0.000124253 -0.000028639 0.000396667 18 16 0.000212914 0.000225354 0.000749080 19 8 0.000121856 -0.000320670 -0.001192509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679677 RMS 0.000687768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt238 Step number 1 out of a maximum of 20 Point Number: 134 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24541 NET REACTION COORDINATE UP TO THIS POINT = 33.31234 # OF POINTS ALONG THE PATH = 238 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032829 -1.297446 0.878705 2 6 0 -1.003657 -0.254421 1.030163 3 6 0 -1.211191 1.013091 0.281076 4 6 0 -2.498107 1.177515 -0.417548 5 6 0 -3.409905 0.189486 -0.478517 6 6 0 -3.161645 -1.091589 0.173748 7 1 0 -1.839430 -2.244763 1.378952 8 1 0 -2.668300 2.141880 -0.899042 9 1 0 -4.355311 0.307466 -1.005652 10 1 0 -3.927926 -1.861128 0.071615 11 6 0 0.058492 -0.461900 1.826500 12 1 0 0.834521 0.272325 1.987158 13 1 0 0.213111 -1.371732 2.386298 14 6 0 -0.275806 1.975792 0.208208 15 1 0 -0.414574 2.901250 -0.330488 16 1 0 0.703217 1.903103 0.671709 17 8 0 2.643805 0.782824 0.106562 18 16 0 2.772530 -0.448341 -0.564959 19 8 0 2.690176 -0.953901 -1.873311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473104 0.000000 3 C 2.524051 1.486872 0.000000 4 C 2.832346 2.525804 1.473521 0.000000 5 C 2.439131 2.874578 2.467722 1.345843 0.000000 6 C 1.346688 2.468038 2.871493 2.436954 1.458847 7 H 1.088604 2.186694 3.494800 3.920874 3.441242 8 H 3.923414 3.497875 2.188609 1.091239 2.130414 9 H 3.394182 3.961546 3.469736 2.133556 1.088845 10 H 2.135539 3.471552 3.960513 3.393672 2.185408 11 C 2.443374 1.343637 2.485162 3.776193 4.215115 12 H 3.451746 2.138271 2.764849 4.208134 4.909336 13 H 2.706030 2.137290 3.485395 4.659497 4.875532 14 C 3.775021 2.485805 1.344265 2.442835 3.672201 15 H 4.659393 3.486639 2.138633 2.705541 4.043215 16 H 4.215721 2.774314 2.147015 3.458531 4.601878 17 O 5.176353 3.902934 3.865808 5.183602 6.110792 18 S 5.088872 4.103853 4.326846 5.517676 6.215851 19 O 5.477079 4.750141 4.871459 5.794865 6.361114 6 7 8 9 10 6 C 0.000000 7 H 2.128516 0.000000 8 H 3.442324 5.011878 0.000000 9 H 2.184760 4.304633 2.494484 0.000000 10 H 1.090783 2.493616 4.307309 2.458854 0.000000 11 C 3.673879 2.642160 4.652273 5.300441 4.574822 12 H 4.595440 3.722320 4.908680 5.991036 5.558942 13 H 4.045101 2.447418 5.607268 5.932581 4.769220 14 C 4.211661 4.650661 2.641518 4.571558 5.298924 15 H 4.872722 5.606590 2.445235 4.765813 5.931743 16 H 4.914601 4.916303 3.727117 5.563120 5.998086 17 O 6.100917 5.557397 5.574651 7.102860 7.083739 18 S 6.014473 5.317527 6.035187 7.181335 6.877304 19 O 6.201066 5.723712 6.264689 7.209908 6.957376 11 12 13 14 15 11 C 0.000000 12 H 1.080332 0.000000 13 H 1.079386 1.802328 0.000000 14 C 2.944990 2.701720 4.023559 0.000000 15 H 4.023328 3.720614 5.102283 1.079779 0.000000 16 H 2.709695 2.099305 3.728882 1.085634 1.802818 17 O 3.345350 2.659090 3.968322 3.155571 3.745988 18 S 3.617356 3.284591 4.014124 3.970713 4.629511 19 O 4.566885 4.455369 4.945170 4.659708 5.184783 16 17 18 19 16 H 0.000000 17 O 2.310908 0.000000 18 S 3.367595 1.408290 0.000000 19 O 4.311335 2.634059 1.405048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6909031 0.4658138 0.4478810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.6587404461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000226 -0.000135 0.000119 Rot= 1.000000 0.000188 -0.000005 0.000031 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) = -0.145556983192E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348374 0.000106338 -0.000031868 2 6 0.000148614 0.000087497 0.000262238 3 6 0.001229638 0.001333079 -0.000667530 4 6 0.000913447 0.000982765 -0.000350639 5 6 -0.001026460 -0.000982839 0.000235010 6 6 -0.001081755 -0.000130549 -0.000025668 7 1 0.000177183 -0.000502784 0.000123120 8 1 0.000080961 -0.000405435 0.000380647 9 1 0.000161509 -0.000100398 0.000077587 10 1 0.000820511 0.000620156 -0.000103383 11 6 -0.000851127 -0.000737018 0.000283661 12 1 0.000718974 0.000651535 0.000121148 13 1 0.000013099 0.000328057 -0.000339069 14 6 -0.001154261 -0.001014101 0.000096117 15 1 0.000017624 -0.000094315 0.000063697 16 1 -0.000072872 -0.000018028 -0.000073036 17 8 0.000040169 -0.001271228 -0.000457667 18 16 -0.000010143 0.000550718 -0.000362992 19 8 0.000223264 0.000596549 0.000768626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333079 RMS 0.000578239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt239 Step number 1 out of a maximum of 20 Point Number: 135 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24324 NET REACTION COORDINATE UP TO THIS POINT = 33.55559 # OF POINTS ALONG THE PATH = 239 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.042636 -1.295189 0.886480 2 6 0 -1.008549 -0.255728 1.032376 3 6 0 -1.209537 1.009617 0.275297 4 6 0 -2.496313 1.174667 -0.422171 5 6 0 -3.414859 0.189856 -0.475052 6 6 0 -3.171360 -1.087999 0.181479 7 1 0 -1.853027 -2.241355 1.393166 8 1 0 -2.663952 2.136302 -0.904608 9 1 0 -4.359527 0.308646 -1.001450 10 1 0 -3.936907 -1.853847 0.080654 11 6 0 0.051234 -0.463017 1.831190 12 1 0 0.832696 0.270857 1.985717 13 1 0 0.204425 -1.369462 2.393666 14 6 0 -0.273552 1.968661 0.201750 15 1 0 -0.407121 2.892364 -0.341258 16 1 0 0.705348 1.893891 0.664740 17 8 0 2.646032 0.776209 0.112505 18 16 0 2.777898 -0.447446 -0.568367 19 8 0 2.701891 -0.941136 -1.879840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473465 0.000000 3 C 2.525813 1.488174 0.000000 4 C 2.831710 2.524911 1.472920 0.000000 5 C 2.437648 2.874232 2.469509 1.347730 0.000000 6 C 1.346838 2.468694 2.873594 2.437158 1.457134 7 H 1.089914 2.187699 3.497503 3.921539 3.440980 8 H 3.920352 3.494863 2.185615 1.088848 2.130031 9 H 3.391836 3.960305 3.470429 2.134742 1.087936 10 H 2.133007 3.469155 3.959275 3.391171 2.181300 11 C 2.443211 1.343211 2.485760 3.774870 4.214119 12 H 3.453745 2.139237 2.764421 4.206792 4.909549 13 H 2.706734 2.136545 3.485226 4.657845 4.874447 14 C 3.775080 2.485572 1.342104 2.441387 3.672875 15 H 4.660241 3.486985 2.137462 2.705873 4.045730 16 H 4.215544 2.773709 2.144852 3.456774 4.602060 17 O 5.183950 3.907304 3.866057 5.185398 6.117469 18 S 5.106152 4.115376 4.328330 5.519957 6.226162 19 O 5.503490 4.766356 4.873327 5.798511 6.377083 6 7 8 9 10 6 C 0.000000 7 H 2.129886 0.000000 8 H 3.439937 5.010114 0.000000 9 H 2.182128 4.303398 2.494931 0.000000 10 H 1.087544 2.493072 4.302609 2.454778 0.000000 11 C 3.673862 2.642075 4.649009 5.298503 4.572096 12 H 4.597198 3.724974 4.905141 5.990307 5.558125 13 H 4.045852 2.448327 5.603265 5.930643 4.768154 14 C 4.211991 4.651714 2.639345 4.571491 5.295885 15 H 4.874172 5.608381 2.445869 4.767909 5.929917 16 H 4.914679 4.916924 3.724754 5.562566 5.994767 17 O 6.109180 5.566625 5.574971 7.108964 7.088956 18 S 6.030443 5.339587 6.033452 7.190415 6.891139 19 O 6.226209 5.757639 6.262106 7.224759 6.982135 11 12 13 14 15 11 C 0.000000 12 H 1.083112 0.000000 13 H 1.077724 1.803274 0.000000 14 C 2.945101 2.699789 4.021943 0.000000 15 H 4.023456 3.718098 5.100682 1.079780 0.000000 16 H 2.709887 2.096530 3.726874 1.085447 1.801823 17 O 3.350006 2.655653 3.971026 3.154977 3.742427 18 S 3.632191 3.289850 4.030696 3.967619 4.620633 19 O 4.585447 4.461541 4.968264 4.653299 5.170001 16 17 18 19 16 H 0.000000 17 O 2.306607 0.000000 18 S 3.361231 1.406522 0.000000 19 O 4.300982 2.630937 1.403378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6951749 0.4638299 0.4466821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.5971697533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000249 -0.000139 0.000110 Rot= 1.000000 0.000157 -0.000013 0.000035 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) = -0.145842601304E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027230 -0.000093325 0.000431361 2 6 -0.000362864 0.000368669 -0.000188995 3 6 -0.000623077 -0.001242795 0.000432917 4 6 -0.000928178 -0.001084795 0.000009755 5 6 0.000787641 0.001370286 -0.000270252 6 6 0.000435001 -0.000171984 0.000518391 7 1 0.000077999 0.000044028 -0.000276384 8 1 -0.000163802 0.000530301 -0.000343165 9 1 -0.000217050 0.000190520 -0.000100558 10 1 -0.000428838 -0.000581449 -0.000076478 11 6 0.000496607 0.000579202 -0.000121456 12 1 -0.000229299 -0.000175279 0.000059171 13 1 0.000023476 -0.000224919 0.000192949 14 6 0.000825416 0.000530727 -0.000484240 15 1 -0.000071894 0.000023996 0.000096201 16 1 0.000101489 0.000084350 0.000168789 17 8 -0.000114641 0.000232292 0.000533217 18 16 0.000207392 -0.000240120 0.000195141 19 8 0.000157393 -0.000139705 -0.000776366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370286 RMS 0.000459122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt240 Step number 1 out of a maximum of 20 Point Number: 136 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24800 NET REACTION COORDINATE UP TO THIS POINT = 33.80359 # OF POINTS ALONG THE PATH = 240 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048027 -1.293470 0.894132 2 6 0 -1.013059 -0.255585 1.037266 3 6 0 -1.210534 1.005823 0.274020 4 6 0 -2.496417 1.172604 -0.426159 5 6 0 -3.415789 0.190937 -0.476443 6 6 0 -3.176071 -1.085636 0.187764 7 1 0 -1.859650 -2.238365 1.400867 8 1 0 -2.659920 2.133651 -0.916535 9 1 0 -4.360841 0.310904 -1.003715 10 1 0 -3.945408 -1.850006 0.090682 11 6 0 0.045022 -0.459942 1.839347 12 1 0 0.826163 0.273296 1.992497 13 1 0 0.193705 -1.363780 2.409937 14 6 0 -0.269235 1.961365 0.193721 15 1 0 -0.399871 2.882755 -0.354265 16 1 0 0.708776 1.885658 0.659239 17 8 0 2.643341 0.769041 0.122779 18 16 0 2.781167 -0.448402 -0.572545 19 8 0 2.713153 -0.928269 -1.891498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472703 0.000000 3 C 2.524418 1.487512 0.000000 4 C 2.832975 2.526201 1.473622 0.000000 5 C 2.439818 2.874685 2.467870 1.345899 0.000000 6 C 1.347084 2.467643 2.871407 2.436899 1.458860 7 H 1.088620 2.186399 3.495124 3.921506 3.442001 8 H 3.924039 3.498276 2.188637 1.091243 2.130530 9 H 3.394841 3.961586 3.469863 2.133583 1.088821 10 H 2.134319 3.469420 3.958397 3.391589 2.183478 11 C 2.443166 1.343366 2.484983 3.775797 4.214706 12 H 3.452844 2.138905 2.763674 4.206921 4.908829 13 H 2.707022 2.137428 3.485548 4.659768 4.876144 14 C 3.774736 2.485902 1.343708 2.442690 3.672103 15 H 4.660018 3.487340 2.138876 2.706527 4.044326 16 H 4.214499 2.773544 2.146219 3.458295 4.601510 17 O 5.182458 3.905816 3.864103 5.184719 6.116071 18 S 5.117265 4.126114 4.331873 5.522861 6.230591 19 O 5.528286 4.786942 4.881137 5.805214 6.388969 6 7 8 9 10 6 C 0.000000 7 H 2.129171 0.000000 8 H 3.442338 5.012515 0.000000 9 H 2.184863 4.305432 2.494622 0.000000 10 H 1.088837 2.493551 4.305403 2.457605 0.000000 11 C 3.673508 2.642504 4.651701 5.299890 4.573144 12 H 4.595828 3.724521 4.906746 5.990301 5.558165 13 H 4.046085 2.449364 5.607192 5.933083 4.769446 14 C 4.211169 4.650199 2.641538 4.571555 5.296359 15 H 4.873316 5.606899 2.446451 4.767125 5.930248 16 H 4.913544 4.914712 3.727288 5.562939 5.994988 17 O 6.108159 5.563715 5.573769 7.108969 7.090278 18 S 6.039274 5.351215 6.032475 7.195188 6.902983 19 O 6.247484 5.785027 6.260656 7.236373 7.008214 11 12 13 14 15 11 C 0.000000 12 H 1.082254 0.000000 13 H 1.079167 1.803961 0.000000 14 C 2.944413 2.699086 4.022749 0.000000 15 H 4.022871 3.717490 5.101588 1.079961 0.000000 16 H 2.708333 2.095488 3.726807 1.085792 1.802912 17 O 3.347874 2.654005 3.972497 3.147978 3.735840 18 S 3.647443 3.304895 4.053156 3.962207 4.611210 19 O 4.610581 4.482177 5.003961 4.646800 5.155377 16 17 18 19 16 H 0.000000 17 O 2.297208 0.000000 18 S 3.355582 1.408771 0.000000 19 O 4.294412 2.634966 1.405182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6951042 0.4622325 0.4461017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.4855143821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000200 -0.000058 0.000097 Rot= 1.000000 0.000199 0.000017 0.000021 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) = -0.146082300041E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000790698 0.000166429 -0.000324371 2 6 0.000124185 0.000569251 0.000019690 3 6 0.000645137 0.000758471 -0.000369606 4 6 0.000883199 0.000929514 -0.000297386 5 6 -0.000867785 -0.000823269 0.000316914 6 6 -0.000118180 0.000208915 0.000058138 7 1 0.000091643 -0.000466262 0.000147776 8 1 0.000095167 -0.000431399 0.000349172 9 1 0.000158357 -0.000113438 0.000078948 10 1 0.000110598 -0.000073643 -0.000091853 11 6 -0.000008159 -0.000153506 0.000388732 12 1 0.000124490 0.000025623 0.000044761 13 1 0.000027222 0.000303705 -0.000303110 14 6 -0.000640870 -0.000627478 -0.000116461 15 1 -0.000032069 -0.000186735 0.000150442 16 1 -0.000077358 0.000072989 -0.000017394 17 8 0.000119805 -0.001706088 -0.000789641 18 16 -0.000059098 0.000848507 -0.000213042 19 8 0.000214416 0.000698413 0.000968294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706088 RMS 0.000481964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt241 Step number 1 out of a maximum of 20 Point Number: 137 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25180 NET REACTION COORDINATE UP TO THIS POINT = 34.05539 # OF POINTS ALONG THE PATH = 241 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058048 -1.291659 0.900674 2 6 0 -1.017688 -0.256545 1.038942 3 6 0 -1.208989 1.001705 0.269151 4 6 0 -2.494181 1.169771 -0.430965 5 6 0 -3.420646 0.191807 -0.472644 6 6 0 -3.186113 -1.082539 0.195648 7 1 0 -1.873283 -2.235949 1.413143 8 1 0 -2.654297 2.128004 -0.924526 9 1 0 -4.365065 0.313382 -0.999338 10 1 0 -3.959132 -1.844798 0.104118 11 6 0 0.038072 -0.460598 1.844541 12 1 0 0.821273 0.270020 1.996305 13 1 0 0.183103 -1.361364 2.418388 14 6 0 -0.265453 1.953147 0.186384 15 1 0 -0.392480 2.871910 -0.365850 16 1 0 0.712080 1.876970 0.651968 17 8 0 2.645843 0.761651 0.126783 18 16 0 2.786411 -0.447129 -0.575284 19 8 0 2.723816 -0.914161 -1.897068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474085 0.000000 3 C 2.525715 1.487403 0.000000 4 C 2.832333 2.524883 1.473135 0.000000 5 C 2.437898 2.874042 2.469336 1.347772 0.000000 6 C 1.346598 2.468902 2.873760 2.438097 1.457936 7 H 1.090159 2.188632 3.497485 3.922394 3.441587 8 H 3.921856 3.495678 2.186853 1.089701 2.130809 9 H 3.392422 3.960345 3.470398 2.134632 1.088170 10 H 2.134148 3.471100 3.961452 3.394116 2.184121 11 C 2.444436 1.343599 2.485025 3.774697 4.213990 12 H 3.453945 2.139064 2.764126 4.206356 4.908738 13 H 2.707595 2.136679 3.484428 4.657608 4.874158 14 C 3.775230 2.485045 1.342517 2.441726 3.673129 15 H 4.659775 3.485908 2.137190 2.705303 4.045263 16 H 4.216119 2.773757 2.145494 3.457309 4.602602 17 O 5.190528 3.910271 3.864923 5.186280 6.122608 18 S 5.134244 4.136813 4.333060 5.524477 6.240699 19 O 5.553025 4.801194 4.881598 5.806869 6.403636 6 7 8 9 10 6 C 0.000000 7 H 2.129829 0.000000 8 H 3.441686 5.011862 0.000000 9 H 2.183235 4.304431 2.495030 0.000000 10 H 1.089484 2.493454 4.306258 2.457670 0.000000 11 C 3.674375 2.644098 4.649456 5.298519 4.574137 12 H 4.596839 3.725666 4.905400 5.989479 5.559236 13 H 4.045978 2.450334 5.603713 5.930553 4.769452 14 C 4.212568 4.651728 2.640316 4.571824 5.298530 15 H 4.874150 5.607835 2.445676 4.767474 5.932050 16 H 4.915570 4.917274 3.725700 5.563184 5.997659 17 O 6.116985 5.573403 5.573478 7.114909 7.100690 18 S 6.055504 5.372752 6.029476 7.204291 6.922241 19 O 6.271768 5.817038 6.254974 7.250173 7.037942 11 12 13 14 15 11 C 0.000000 12 H 1.081775 0.000000 13 H 1.077829 1.801896 0.000000 14 C 2.944108 2.699945 4.021073 0.000000 15 H 4.022041 3.717903 5.099401 1.079456 0.000000 16 H 2.709379 2.097964 3.726508 1.085422 1.801641 17 O 3.353365 2.658171 3.977906 3.146246 3.731928 18 S 3.661844 3.314987 4.071254 3.956683 4.600568 19 O 4.628021 4.492250 5.027760 4.636589 5.137145 16 17 18 19 16 H 0.000000 17 O 2.293294 0.000000 18 S 3.348198 1.404922 0.000000 19 O 4.281948 2.628764 1.403265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7001653 0.4603738 0.4449294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.4303109053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000328 -0.000193 0.000169 Rot= 1.000000 0.000165 -0.000009 0.000038 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) = -0.146275211627E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000481534 -0.000003253 0.000564119 2 6 -0.000232207 -0.000244313 0.000237682 3 6 -0.000376321 -0.000524471 0.000015284 4 6 -0.000958515 -0.000983589 0.000027794 5 6 0.000770676 0.000933054 -0.000167312 6 6 -0.000395418 -0.000143077 0.000219228 7 1 0.000074825 0.000226903 -0.000260130 8 1 -0.000070593 0.000126080 -0.000098272 9 1 -0.000100131 0.000090378 -0.000020441 10 1 0.000290238 0.000184981 -0.000136128 11 6 -0.000493486 0.000127859 -0.000222683 12 1 0.000278168 0.000245920 -0.000005000 13 1 0.000055897 -0.000279346 0.000088774 14 6 0.000350367 0.000218647 -0.000379227 15 1 -0.000054882 0.000154402 0.000005452 16 1 0.000095152 0.000047765 0.000164276 17 8 -0.000221836 0.001620175 0.001445513 18 16 0.000331792 -0.001515427 -0.000540749 19 8 0.000174738 -0.000282689 -0.000938180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620175 RMS 0.000503003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt242 Step number 1 out of a maximum of 20 Point Number: 138 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25062 NET REACTION COORDINATE UP TO THIS POINT = 34.30601 # OF POINTS ALONG THE PATH = 242 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062470 -1.289535 0.906313 2 6 0 -1.022437 -0.255155 1.043141 3 6 0 -1.211164 0.999579 0.266769 4 6 0 -2.497261 1.167936 -0.431454 5 6 0 -3.423915 0.192295 -0.470965 6 6 0 -3.190222 -1.080561 0.200032 7 1 0 -1.878050 -2.232961 1.418065 8 1 0 -2.655708 2.125156 -0.927458 9 1 0 -4.369772 0.314325 -0.995226 10 1 0 -3.961494 -1.841492 0.106154 11 6 0 0.031573 -0.456681 1.850962 12 1 0 0.817754 0.274124 1.999388 13 1 0 0.173316 -1.355528 2.430803 14 6 0 -0.264520 1.948244 0.177173 15 1 0 -0.389495 2.864893 -0.378871 16 1 0 0.713062 1.871158 0.642828 17 8 0 2.645398 0.755041 0.140249 18 16 0 2.791352 -0.449254 -0.580145 19 8 0 2.736341 -0.904175 -1.908593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473205 0.000000 3 C 2.524635 1.487524 0.000000 4 C 2.831577 2.524822 1.473060 0.000000 5 C 2.438493 2.873992 2.468245 1.346152 0.000000 6 C 1.346971 2.468081 2.871953 2.436126 1.457742 7 H 1.089015 2.187318 3.495645 3.920490 3.440930 8 H 3.921066 3.495242 2.186278 1.089677 2.129432 9 H 3.392913 3.960290 3.469728 2.133726 1.088294 10 H 2.133355 3.468785 3.957499 3.389640 2.181364 11 C 2.443567 1.343177 2.484906 3.774097 4.213421 12 H 3.454783 2.140291 2.764915 4.206805 4.909287 13 H 2.706873 2.136879 3.485162 4.657506 4.874022 14 C 3.774584 2.485821 1.343178 2.442220 3.672223 15 H 4.659379 3.486751 2.138080 2.706492 4.044622 16 H 4.214615 2.773700 2.145626 3.457568 4.601489 17 O 5.189525 3.910080 3.866378 5.190787 6.125915 18 S 5.145407 4.149423 4.340105 5.532344 6.249244 19 O 5.576807 4.823107 4.892777 5.819465 6.420107 6 7 8 9 10 6 C 0.000000 7 H 2.129185 0.000000 8 H 3.439994 5.009932 0.000000 9 H 2.183045 4.303640 2.494336 0.000000 10 H 1.087515 2.493009 4.302061 2.455051 0.000000 11 C 3.673522 2.643715 4.648331 5.297836 4.572378 12 H 4.597469 3.727032 4.904863 5.989970 5.558900 13 H 4.045409 2.450231 5.603254 5.930069 4.768312 14 C 4.211166 4.650352 2.639941 4.571357 5.294786 15 H 4.872967 5.606504 2.446197 4.767377 5.928278 16 H 4.913689 4.915145 3.725443 5.562566 5.993602 17 O 6.117800 5.569790 5.578436 7.120122 7.098885 18 S 6.065184 5.383100 6.034789 7.213670 6.928944 19 O 6.292977 5.841654 6.262081 7.267449 7.056824 11 12 13 14 15 11 C 0.000000 12 H 1.083599 0.000000 13 H 1.078996 1.804767 0.000000 14 C 2.944980 2.700826 4.023116 0.000000 15 H 4.022724 3.718286 5.101272 1.079374 0.000000 16 H 2.709770 2.098031 3.728228 1.085561 1.801946 17 O 3.350656 2.651031 3.976473 3.145270 3.732498 18 S 3.677868 3.327514 4.091608 3.957256 4.598029 19 O 4.652985 4.510175 5.059958 4.635934 5.129988 16 17 18 19 16 H 0.000000 17 O 2.287406 0.000000 18 S 3.346530 1.410884 0.000000 19 O 4.278537 2.637995 1.405259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6999250 0.4584863 0.4438596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.2868580533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000239 0.000001 0.000021 Rot= 1.000000 0.000160 0.000000 0.000002 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) = -0.146419020999E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341494 0.000110270 0.000024118 2 6 -0.000016574 0.000335049 -0.000113548 3 6 0.000352473 0.000153729 0.000105570 4 6 0.000425225 0.000508773 -0.000221392 5 6 -0.000610256 -0.000090308 0.000012568 6 6 0.000415159 -0.000076051 0.000275757 7 1 0.000110976 -0.000256391 0.000080400 8 1 -0.000092588 0.000271377 -0.000099483 9 1 -0.000072267 0.000043408 -0.000105367 10 1 -0.000405811 -0.000582427 -0.000027821 11 6 0.000484268 0.000166212 0.000467465 12 1 -0.000378781 -0.000365105 -0.000093293 13 1 0.000090483 0.000243686 -0.000229591 14 6 -0.000225962 -0.000421348 -0.000145787 15 1 -0.000082366 0.000084851 -0.000014939 16 1 0.000074919 0.000053323 0.000097547 17 8 0.000345545 -0.003526436 -0.002097930 18 16 -0.000256181 0.002447819 0.000900122 19 8 0.000183231 0.000899566 0.001185605 ------------------------------------------------------------------- Cartesian Forces: Max 0.003526436 RMS 0.000719136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt243 Step number 1 out of a maximum of 20 Point Number: 139 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24625 NET REACTION COORDINATE UP TO THIS POINT = 34.55226 # OF POINTS ALONG THE PATH = 243 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068135 -1.289484 0.910319 2 6 0 -1.026938 -0.256634 1.047539 3 6 0 -1.210424 0.995664 0.265892 4 6 0 -2.496116 1.167481 -0.433845 5 6 0 -3.426501 0.194526 -0.469766 6 6 0 -3.195227 -1.078861 0.203348 7 1 0 -1.885488 -2.232303 1.426120 8 1 0 -2.652210 2.123379 -0.935879 9 1 0 -4.372688 0.318763 -0.994118 10 1 0 -3.970801 -1.839187 0.113762 11 6 0 0.021762 -0.456040 1.863201 12 1 0 0.803280 0.274671 2.014896 13 1 0 0.158232 -1.350593 2.450015 14 6 0 -0.258934 1.938565 0.168391 15 1 0 -0.379073 2.850403 -0.400303 16 1 0 0.719173 1.859830 0.632666 17 8 0 2.648364 0.746101 0.137355 18 16 0 2.794606 -0.447628 -0.581933 19 8 0 2.743786 -0.889376 -1.912681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472990 0.000000 3 C 2.524452 1.487578 0.000000 4 C 2.833130 2.526082 1.473825 0.000000 5 C 2.439688 2.874659 2.468606 1.346680 0.000000 6 C 1.347037 2.467832 2.871760 2.437380 1.458795 7 H 1.090100 2.187167 3.495942 3.923120 3.443632 8 H 3.923930 3.498559 2.189690 1.090937 2.130086 9 H 3.394746 3.961500 3.470696 2.134419 1.088875 10 H 2.134669 3.470265 3.959697 3.393320 2.184663 11 C 2.443416 1.343443 2.485382 3.775176 4.213845 12 H 3.451333 2.137233 2.762942 4.204695 4.906222 13 H 2.707602 2.137361 3.485474 4.658638 4.874712 14 C 3.774118 2.486288 1.343095 2.441771 3.671839 15 H 4.659327 3.488503 2.138929 2.704668 4.042936 16 H 4.214779 2.774967 2.145845 3.457583 4.601653 17 O 5.194848 3.916856 3.868985 5.193218 6.129994 18 S 5.155754 4.158830 4.340756 5.533738 6.255168 19 O 5.593211 4.835456 4.892375 5.820155 6.428787 6 7 8 9 10 6 C 0.000000 7 H 2.130966 0.000000 8 H 3.441954 5.013868 0.000000 9 H 2.184877 4.307163 2.494008 0.000000 10 H 1.089787 2.495066 4.306084 2.458793 0.000000 11 C 3.673151 2.642679 4.651707 5.298658 4.573204 12 H 4.593671 3.723043 4.905630 5.987216 5.556488 13 H 4.045620 2.450013 5.606366 5.931107 4.769246 14 C 4.210451 4.650129 2.642223 4.571450 5.296447 15 H 4.871779 5.607050 2.445927 4.765582 5.929336 16 H 4.913527 4.915219 3.727736 5.563125 5.995652 17 O 6.122287 5.575628 5.580754 7.124466 7.106168 18 S 6.073980 5.396353 6.033503 7.219928 6.941986 19 O 6.307564 5.863551 6.256805 7.276508 7.077732 11 12 13 14 15 11 C 0.000000 12 H 1.080611 0.000000 13 H 1.078517 1.801915 0.000000 14 C 2.947084 2.703039 4.024722 0.000000 15 H 4.026994 3.723646 5.105034 1.081340 0.000000 16 H 2.713642 2.104842 3.731518 1.085561 1.803997 17 O 3.364926 2.674275 3.993154 3.142501 3.725927 18 S 3.696948 3.351212 4.118073 3.947279 4.580637 19 O 4.674878 4.532818 5.092242 4.620005 5.101518 16 17 18 19 16 H 0.000000 17 O 2.281995 0.000000 18 S 3.332722 1.401339 0.000000 19 O 4.258636 2.624222 1.403073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7030719 0.4571618 0.4431594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.2516979674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000308 -0.000182 0.000136 Rot= 1.000000 0.000210 0.000024 0.000029 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) = -0.146245345739E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000549683 -0.000180867 0.000155772 2 6 -0.000068093 0.000442772 0.000112288 3 6 0.000031902 0.000323785 -0.000511266 4 6 0.000092959 0.000036461 -0.000218040 5 6 -0.000129322 -0.000396919 0.000109635 6 6 -0.000415537 -0.000096696 0.000312858 7 1 -0.000080997 0.000136724 -0.000327120 8 1 0.000181264 -0.000267012 0.000424862 9 1 0.000235111 -0.000087547 0.000110063 10 1 0.000446602 0.000293157 -0.000143996 11 6 -0.000833074 -0.000049010 0.000238843 12 1 0.000858916 0.000501381 0.000053543 13 1 0.000128497 -0.000104566 -0.000293492 14 6 -0.000122146 0.000043318 -0.000925783 15 1 -0.000016690 -0.000571463 0.000763468 16 1 -0.000056665 0.000182415 0.000154573 17 8 -0.000566536 0.004718075 0.003562590 18 16 0.000655375 -0.004342674 -0.002336420 19 8 0.000208116 -0.000581333 -0.001242376 ------------------------------------------------------------------- Cartesian Forces: Max 0.004718075 RMS 0.001091512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt244 Step number 1 out of a maximum of 20 Point Number: 140 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24371 NET REACTION COORDINATE UP TO THIS POINT = 34.79596 # OF POINTS ALONG THE PATH = 244 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071669 -1.288721 0.912672 2 6 0 -1.029498 -0.255135 1.049010 3 6 0 -1.209073 0.993590 0.260411 4 6 0 -2.496084 1.165926 -0.435357 5 6 0 -3.430019 0.194495 -0.465038 6 6 0 -3.199503 -1.078433 0.207575 7 1 0 -1.889303 -2.232074 1.424656 8 1 0 -2.650182 2.121833 -0.934182 9 1 0 -4.377596 0.321054 -0.984634 10 1 0 -3.974204 -1.838070 0.116365 11 6 0 0.015344 -0.451820 1.870691 12 1 0 0.799294 0.278706 2.022709 13 1 0 0.148421 -1.344763 2.460512 14 6 0 -0.254234 1.931904 0.158443 15 1 0 -0.371058 2.841453 -0.409804 16 1 0 0.724362 1.850981 0.622850 17 8 0 2.646379 0.743365 0.153338 18 16 0 2.797912 -0.448894 -0.586858 19 8 0 2.750508 -0.881182 -1.922028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474113 0.000000 3 C 2.525561 1.487767 0.000000 4 C 2.832420 2.524606 1.473156 0.000000 5 C 2.437854 2.873502 2.469297 1.347885 0.000000 6 C 1.346623 2.468756 2.873653 2.438300 1.458044 7 H 1.088715 2.188302 3.496154 3.920999 3.439911 8 H 3.921406 3.494230 2.185584 1.089188 2.131401 9 H 3.392410 3.959478 3.470156 2.134386 1.088071 10 H 2.134368 3.470851 3.960429 3.393114 2.183000 11 C 2.444141 1.343703 2.486244 3.773888 4.212348 12 H 3.454191 2.139523 2.765917 4.205802 4.907451 13 H 2.706981 2.137082 3.485848 4.656504 4.871693 14 C 3.774169 2.485414 1.342590 2.442379 3.673272 15 H 4.658257 3.485762 2.136832 2.706248 4.045575 16 H 4.214204 2.773691 2.145845 3.458378 4.602861 17 O 5.192873 3.912965 3.865047 5.193269 6.132394 18 S 5.163983 4.166854 4.342184 5.536876 6.262262 19 O 5.608476 4.848448 4.894497 5.824738 6.440405 6 7 8 9 10 6 C 0.000000 7 H 2.128097 0.000000 8 H 3.441956 5.009946 0.000000 9 H 2.183536 4.302876 2.495859 0.000000 10 H 1.088820 2.492724 4.305521 2.456977 0.000000 11 C 3.673396 2.644982 4.647152 5.296049 4.573383 12 H 4.596402 3.726961 4.902980 5.987162 5.558882 13 H 4.044162 2.452068 5.601197 5.926956 4.768061 14 C 4.211787 4.649243 2.640164 4.572043 5.296475 15 H 4.873065 5.604550 2.446882 4.768143 5.929371 16 H 4.914329 4.913805 3.726292 5.563691 5.995176 17 O 6.123416 5.571526 5.580002 7.128082 7.106144 18 S 6.082469 5.403324 6.034153 7.227653 6.948805 19 O 6.322717 5.878185 6.257907 7.289304 7.091716 11 12 13 14 15 11 C 0.000000 12 H 1.082292 0.000000 13 H 1.078400 1.803042 0.000000 14 C 2.947305 2.705268 4.024699 0.000000 15 H 4.024377 3.722166 5.102252 1.078810 0.000000 16 H 2.713431 2.106483 3.731152 1.086219 1.802041 17 O 3.361564 2.668741 3.990379 3.134678 3.718067 18 S 3.712444 3.366559 4.136285 3.941988 4.571663 19 O 4.695763 4.551212 5.117853 4.611972 5.088124 16 17 18 19 16 H 0.000000 17 O 2.267466 0.000000 18 S 3.324520 1.411501 0.000000 19 O 4.248104 2.637639 1.404207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026416 0.4559579 0.4425977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.1421163055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000114 -0.000076 0.000121 Rot= 1.000000 0.000092 -0.000008 0.000020 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) = -0.146601204167E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254816 0.000417271 0.000125344 2 6 -0.000083605 -0.000134968 0.000350888 3 6 -0.000070069 -0.000717628 0.000230790 4 6 -0.000916463 -0.001191233 0.000229803 5 6 0.000908535 0.001194092 -0.000136715 6 6 -0.000255852 0.000204710 0.000004459 7 1 0.000258390 -0.000323054 0.000211770 8 1 -0.000253062 0.000292425 -0.000241552 9 1 -0.000100624 0.000012848 -0.000121940 10 1 0.000096960 -0.000077949 -0.000032812 11 6 -0.000610141 0.000359274 -0.000147440 12 1 0.000159417 0.000018399 -0.000121928 13 1 0.000132201 -0.000078460 -0.000174638 14 6 0.000475753 -0.000319166 -0.000236355 15 1 -0.000116167 0.000448964 -0.000014859 16 1 -0.000208087 0.000124216 0.000075687 17 8 0.000491452 -0.004017321 -0.002495612 18 16 -0.000305205 0.003238492 0.002277465 19 8 0.000141753 0.000549088 0.000217645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017321 RMS 0.000899882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt245 Step number 1 out of a maximum of 20 Point Number: 141 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22869 NET REACTION COORDINATE UP TO THIS POINT = 35.02465 # OF POINTS ALONG THE PATH = 245 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076301 -1.288839 0.914343 2 6 0 -1.034931 -0.256066 1.053237 3 6 0 -1.210391 0.989454 0.259849 4 6 0 -2.499711 1.165368 -0.430846 5 6 0 -3.432710 0.197344 -0.462922 6 6 0 -3.203358 -1.076468 0.208091 7 1 0 -1.895016 -2.232997 1.427864 8 1 0 -2.653390 2.121592 -0.930019 9 1 0 -4.384049 0.326034 -0.976071 10 1 0 -3.977772 -1.835596 0.115713 11 6 0 0.006199 -0.447975 1.879695 12 1 0 0.791243 0.283646 2.031827 13 1 0 0.133426 -1.337143 2.477939 14 6 0 -0.248315 1.921023 0.146807 15 1 0 -0.359281 2.827824 -0.428362 16 1 0 0.731619 1.835113 0.606614 17 8 0 2.650969 0.735980 0.150599 18 16 0 2.800995 -0.448068 -0.586964 19 8 0 2.759794 -0.868801 -1.926909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473216 0.000000 3 C 2.523645 1.487135 0.000000 4 C 2.830537 2.523600 1.473211 0.000000 5 C 2.438328 2.872919 2.467496 1.344837 0.000000 6 C 1.346904 2.467673 2.870998 2.434992 1.457894 7 H 1.089955 2.188230 3.495306 3.920375 3.441821 8 H 3.919916 3.493704 2.186268 1.089567 2.127969 9 H 3.392224 3.958980 3.469831 2.133655 1.088544 10 H 2.133622 3.469031 3.957282 3.389568 2.182831 11 C 2.444538 1.343062 2.483988 3.771082 4.210747 12 H 3.456051 2.140990 2.764888 4.203875 4.906424 13 H 2.707408 2.136250 3.484081 4.653708 4.870384 14 C 3.772778 2.485979 1.343945 2.444070 3.671949 15 H 4.658104 3.487408 2.139539 2.710204 4.045564 16 H 4.211673 2.773661 2.146343 3.459244 4.600851 17 O 5.199066 3.922342 3.871213 5.201150 6.138216 18 S 5.171928 4.176296 4.344511 5.543016 6.268255 19 O 5.624674 4.863810 4.898713 5.834246 6.451901 6 7 8 9 10 6 C 0.000000 7 H 2.130062 0.000000 8 H 3.438800 5.009709 0.000000 9 H 2.182494 4.303816 2.494259 0.000000 10 H 1.088359 2.493499 4.301962 2.455544 0.000000 11 C 3.672945 2.646710 4.644414 5.294220 4.572652 12 H 4.597038 3.730181 4.900619 5.986058 5.559333 13 H 4.044044 2.453525 5.598515 5.924856 4.767653 14 C 4.209630 4.648506 2.642757 4.572651 5.293580 15 H 4.872099 5.604995 2.452215 4.770502 5.927645 16 H 4.911229 4.911535 3.728484 5.563476 5.991114 17 O 6.128738 5.577832 5.587833 7.136450 7.110164 18 S 6.089274 5.412765 6.039135 7.237092 6.954902 19 O 6.337234 5.897694 6.264088 7.305218 7.106461 11 12 13 14 15 11 C 0.000000 12 H 1.083839 0.000000 13 H 1.079214 1.805187 0.000000 14 C 2.946155 2.704622 4.024369 0.000000 15 H 4.023875 3.721435 5.102578 1.079547 0.000000 16 H 2.712833 2.107566 3.731340 1.085851 1.801864 17 O 3.374364 2.683693 4.006542 3.132123 3.711148 18 S 3.727639 3.381209 4.159328 3.930560 4.554555 19 O 4.716950 4.568908 5.149742 4.596970 5.063527 16 17 18 19 16 H 0.000000 17 O 2.258307 0.000000 18 S 3.304522 1.403024 0.000000 19 O 4.224143 2.627395 1.405050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7078645 0.4545697 0.4416917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.1338293030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000244 -0.000133 0.000081 Rot= 1.000000 0.000150 -0.000001 0.000028 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) = -0.146545071847E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284733 -0.000259478 0.000460507 2 6 0.000057832 0.000372468 0.000026278 3 6 0.001191454 0.001005165 -0.000366772 4 6 0.001629951 0.001724265 -0.000478600 5 6 -0.001995530 -0.001255583 0.000348682 6 6 0.000174986 -0.000513803 0.000397146 7 1 0.000071278 0.000159889 -0.000203071 8 1 -0.000079017 0.000470831 -0.000023485 9 1 0.000130196 0.000023064 -0.000330246 10 1 -0.000104500 -0.000230878 -0.000099673 11 6 0.000285045 0.000229374 0.000991655 12 1 -0.000481081 -0.000551239 -0.000266227 13 1 0.000341634 0.000168916 -0.000477871 14 6 -0.000863927 -0.001265201 -0.000462684 15 1 -0.000299808 0.000041805 0.000300447 16 1 -0.000146479 0.000167696 0.000201998 17 8 -0.000362521 0.003246398 0.002573825 18 16 0.000485468 -0.003727086 -0.003269605 19 8 0.000249751 0.000193399 0.000677694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003727086 RMS 0.001052666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt246 Step number 1 out of a maximum of 20 Point Number: 142 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23680 NET REACTION COORDINATE UP TO THIS POINT = 35.26146 # OF POINTS ALONG THE PATH = 246 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078718 -1.289412 0.916808 2 6 0 -1.038361 -0.255532 1.057009 3 6 0 -1.209537 0.987047 0.255946 4 6 0 -2.498688 1.166462 -0.434837 5 6 0 -3.437118 0.198426 -0.459120 6 6 0 -3.206098 -1.076667 0.210918 7 1 0 -1.894945 -2.233814 1.426818 8 1 0 -2.652522 2.123718 -0.933368 9 1 0 -4.387526 0.329294 -0.973228 10 1 0 -3.979838 -1.836196 0.115938 11 6 0 -0.003673 -0.443563 1.892727 12 1 0 0.773851 0.289695 2.050081 13 1 0 0.125994 -1.330050 2.490518 14 6 0 -0.246852 1.913913 0.139242 15 1 0 -0.356346 2.818169 -0.440712 16 1 0 0.733193 1.827686 0.598293 17 8 0 2.653006 0.731333 0.162102 18 16 0 2.805634 -0.448753 -0.593453 19 8 0 2.764703 -0.860411 -1.933831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473400 0.000000 3 C 2.524774 1.488290 0.000000 4 C 2.834544 2.525912 1.473527 0.000000 5 C 2.439691 2.873806 2.468879 1.348456 0.000000 6 C 1.347044 2.467634 2.871794 2.439069 1.458830 7 H 1.088934 2.187257 3.494949 3.923282 3.442507 8 H 3.924520 3.496848 2.188308 1.090200 2.132429 9 H 3.394561 3.959899 3.470321 2.135047 1.088444 10 H 2.134156 3.469351 3.957887 3.393098 2.182871 11 C 2.444114 1.343264 2.485922 3.772908 4.210924 12 H 3.451817 2.137189 2.763883 4.201553 4.902722 13 H 2.709053 2.136646 3.485096 4.656095 4.871588 14 C 3.771158 2.485010 1.341440 2.441109 3.671339 15 H 4.656356 3.486540 2.136885 2.705143 4.044076 16 H 4.210058 2.772836 2.144312 3.456823 4.600446 17 O 5.200212 3.924405 3.872135 5.204385 6.144878 18 S 5.181167 4.187799 4.347942 5.547064 6.277647 19 O 5.636392 4.875890 4.899266 5.835965 6.462082 6 7 8 9 10 6 C 0.000000 7 H 2.129912 0.000000 8 H 3.443588 5.013231 0.000000 9 H 2.185109 4.306124 2.496355 0.000000 10 H 1.088383 2.494651 4.306243 2.458016 0.000000 11 C 3.672170 2.645559 4.646950 5.294259 4.572340 12 H 4.592327 3.725457 4.899453 5.981788 5.554987 13 H 4.045196 2.456102 5.601040 5.926451 4.769975 14 C 4.207831 4.645180 2.642301 4.570973 5.291412 15 H 4.869852 5.601562 2.448958 4.767440 5.924751 16 H 4.909515 4.908089 3.727825 5.562070 5.989103 17 O 6.131912 5.574537 5.593515 7.142808 7.112591 18 S 6.097722 5.418799 6.043560 7.245077 6.962102 19 O 6.348006 5.906988 6.265164 7.313859 7.116357 11 12 13 14 15 11 C 0.000000 12 H 1.080264 0.000000 13 H 1.077045 1.799244 0.000000 14 C 2.948141 2.707623 4.023780 0.000000 15 H 4.025943 3.724860 5.102204 1.079822 0.000000 16 H 2.716081 2.115361 3.731018 1.085657 1.802134 17 O 3.381329 2.700135 4.007070 3.131804 3.711397 18 S 3.751443 3.414925 4.179478 3.928957 4.549091 19 O 4.741330 4.599760 5.172834 4.589550 5.049981 16 17 18 19 16 H 0.000000 17 O 2.253427 0.000000 18 S 3.301128 1.409525 0.000000 19 O 4.214802 2.634210 1.402766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7052597 0.4531780 0.4409254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.9829129562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000261 -0.000011 0.000103 Rot= 1.000000 0.000121 0.000024 0.000000 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) = -0.146736510331E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344513 0.000316133 -0.000280043 2 6 -0.000345883 0.000453791 -0.000141091 3 6 -0.001221318 -0.001247082 0.000309247 4 6 -0.001600032 -0.001677859 0.000320629 5 6 0.001539191 0.001295499 -0.000044659 6 6 0.000052023 0.000485411 0.000031766 7 1 0.000029715 -0.000250781 0.000084903 8 1 0.000004725 -0.000224122 0.000075529 9 1 0.000125131 -0.000113682 0.000023178 10 1 -0.000081389 -0.000196010 0.000005657 11 6 -0.000901566 0.000355774 -0.000218062 12 1 0.001029854 0.000701154 -0.000065875 13 1 0.000088161 -0.000757587 0.000166035 14 6 0.001328193 0.000743790 -0.000932678 15 1 -0.000133783 0.000134918 0.000349639 16 1 0.000072581 0.000256597 0.000312000 17 8 0.000335258 -0.002386695 -0.001395974 18 16 -0.000101121 0.002158150 0.002597122 19 8 0.000124772 -0.000047398 -0.001197322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597122 RMS 0.000848544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt247 Step number 1 out of a maximum of 20 Point Number: 143 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22791 NET REACTION COORDINATE UP TO THIS POINT = 35.48936 # OF POINTS ALONG THE PATH = 247 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.084355 -1.288202 0.919966 2 6 0 -1.043986 -0.253997 1.060202 3 6 0 -1.212938 0.984779 0.255751 4 6 0 -2.503675 1.164705 -0.432067 5 6 0 -3.439954 0.199170 -0.457906 6 6 0 -3.211223 -1.075572 0.213822 7 1 0 -1.901130 -2.233107 1.430868 8 1 0 -2.656206 2.121510 -0.931520 9 1 0 -4.391540 0.329930 -0.970554 10 1 0 -3.986635 -1.835521 0.121542 11 6 0 -0.012190 -0.438732 1.900102 12 1 0 0.770424 0.295713 2.054525 13 1 0 0.112913 -1.324152 2.504252 14 6 0 -0.244814 1.907770 0.129738 15 1 0 -0.356238 2.810426 -0.449419 16 1 0 0.735530 1.821474 0.587170 17 8 0 2.659399 0.722812 0.165132 18 16 0 2.810458 -0.450225 -0.594770 19 8 0 2.776433 -0.848242 -1.943206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473639 0.000000 3 C 2.523290 1.486692 0.000000 4 C 2.832063 2.523941 1.473590 0.000000 5 C 2.438946 2.872399 2.466999 1.345193 0.000000 6 C 1.346730 2.467439 2.870530 2.436522 1.458939 7 H 1.089696 2.188371 3.494181 3.921571 3.442589 8 H 3.921881 3.494173 2.187416 1.090043 2.129309 9 H 3.393453 3.958669 3.469317 2.133273 1.088771 10 H 2.134411 3.470084 3.957966 3.392199 2.185083 11 C 2.444613 1.343191 2.484366 3.770613 4.209119 12 H 3.456265 2.140781 2.764801 4.202144 4.903969 13 H 2.709102 2.137504 3.484939 4.654343 4.870087 14 C 3.771287 2.485493 1.343524 2.443404 3.670634 15 H 4.654068 3.484629 2.136395 2.705583 4.040795 16 H 4.211008 2.774530 2.146259 3.458705 4.599860 17 O 5.207413 3.933238 3.882246 5.216248 6.153412 18 S 5.191900 4.199306 4.355495 5.556481 6.285546 19 O 5.658496 4.895834 4.910240 5.849362 6.476623 6 7 8 9 10 6 C 0.000000 7 H 2.130125 0.000000 8 H 3.441101 5.011357 0.000000 9 H 2.184338 4.305593 2.494527 0.000000 10 H 1.089635 2.494342 4.305470 2.458821 0.000000 11 C 3.671909 2.647274 4.643678 5.292468 4.572801 12 H 4.595880 3.731097 4.898142 5.983155 5.559514 13 H 4.044469 2.456567 5.598672 5.924555 4.769182 14 C 4.207966 4.645771 2.643249 4.571166 5.292780 15 H 4.867422 5.599946 2.448853 4.765302 5.923732 16 H 4.910104 4.909525 3.728312 5.562199 5.990765 17 O 6.140093 5.580141 5.604878 7.152613 7.121568 18 S 6.107824 5.429636 6.050755 7.253870 6.973709 19 O 6.368396 5.931427 6.273476 7.328982 7.139817 11 12 13 14 15 11 C 0.000000 12 H 1.084316 0.000000 13 H 1.079173 1.805142 0.000000 14 C 2.948622 2.708180 4.026363 0.000000 15 H 4.024382 3.723289 5.102843 1.078252 0.000000 16 H 2.718715 2.117144 3.736016 1.085249 1.801249 17 O 3.390677 2.705632 4.018225 3.136850 3.718853 18 S 3.767208 3.425920 4.200528 3.926797 4.547629 19 O 4.766040 4.616770 5.205835 4.584826 5.042904 16 17 18 19 16 H 0.000000 17 O 2.255315 0.000000 18 S 3.295895 1.405804 0.000000 19 O 4.206599 2.631919 1.406363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7073273 0.4512323 0.4394972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.8495041293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000368 -0.000037 0.000137 Rot= 1.000000 0.000146 -0.000005 -0.000002 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) = -0.146953024578E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029783 -0.000076957 0.000221534 2 6 -0.000029656 -0.000182072 0.000419899 3 6 0.000796755 0.000851936 -0.000457259 4 6 0.001297584 0.001274367 -0.000092212 5 6 -0.001607934 -0.001479756 0.000228698 6 6 -0.000464766 -0.000195524 0.000013923 7 1 0.000011694 0.000122578 -0.000052579 8 1 -0.000009882 0.000113634 0.000041848 9 1 0.000164194 -0.000113871 -0.000086055 10 1 0.000353472 0.000318685 -0.000107331 11 6 0.000550540 0.000538696 0.000497375 12 1 -0.000610830 -0.000699573 -0.000253748 13 1 0.000140238 0.000232449 -0.000439200 14 6 -0.000968192 -0.001118663 0.000084408 15 1 -0.000056437 0.000646352 -0.000242519 16 1 0.000133801 0.000051724 0.000212219 17 8 -0.000099397 0.000839822 0.000820516 18 16 0.000188704 -0.001921545 -0.002856980 19 8 0.000239896 0.000797720 0.002047464 ------------------------------------------------------------------- Cartesian Forces: Max 0.002856980 RMS 0.000766540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt248 Step number 1 out of a maximum of 20 Point Number: 144 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23433 NET REACTION COORDINATE UP TO THIS POINT = 35.72369 # OF POINTS ALONG THE PATH = 248 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093277 -1.285981 0.926824 2 6 0 -1.050229 -0.253382 1.062931 3 6 0 -1.215773 0.982965 0.252899 4 6 0 -2.506043 1.163350 -0.434778 5 6 0 -3.447001 0.199039 -0.454768 6 6 0 -3.219871 -1.073660 0.219893 7 1 0 -1.912111 -2.229722 1.441221 8 1 0 -2.658133 2.118626 -0.936958 9 1 0 -4.396981 0.329515 -0.969250 10 1 0 -3.994326 -1.832289 0.127215 11 6 0 -0.017278 -0.436303 1.901542 12 1 0 0.764404 0.295536 2.054748 13 1 0 0.106302 -1.320028 2.506451 14 6 0 -0.247686 1.903480 0.125321 15 1 0 -0.356345 2.805673 -0.457640 16 1 0 0.733179 1.816673 0.582297 17 8 0 2.665847 0.715051 0.173763 18 16 0 2.819112 -0.450863 -0.600604 19 8 0 2.788306 -0.838750 -1.947945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474020 0.000000 3 C 2.524342 1.487316 0.000000 4 C 2.832589 2.523817 1.473172 0.000000 5 C 2.438576 2.872736 2.468545 1.347478 0.000000 6 C 1.346865 2.467977 2.871795 2.437696 1.458260 7 H 1.089987 2.189033 3.495476 3.922380 3.442317 8 H 3.922257 3.494472 2.187668 1.089894 2.130641 9 H 3.392930 3.958570 3.469976 2.134617 1.088199 10 H 2.133498 3.469325 3.957500 3.391855 2.182789 11 C 2.445772 1.343026 2.483694 3.769779 4.209377 12 H 3.455394 2.139604 2.764112 4.200793 4.903357 13 H 2.708233 2.135193 3.482837 4.652133 4.868505 14 C 3.771111 2.485003 1.341945 2.441654 3.671135 15 H 4.655675 3.485890 2.136761 2.705355 4.043106 16 H 4.211178 2.774290 2.145224 3.457431 4.600668 17 O 5.217326 3.941789 3.891659 5.226829 6.166703 18 S 5.211720 4.216415 4.366306 5.566908 6.301414 19 O 5.682796 4.913490 4.918842 5.859028 6.495047 6 7 8 9 10 6 C 0.000000 7 H 2.130341 0.000000 8 H 3.441591 5.012027 0.000000 9 H 2.183701 4.305187 2.495106 0.000000 10 H 1.088066 2.494029 4.304371 2.457186 0.000000 11 C 3.672978 2.649272 4.643152 5.292421 4.573174 12 H 4.595197 3.730560 4.897726 5.982107 5.557745 13 H 4.043818 2.456878 5.596741 5.922925 4.768471 14 C 4.207872 4.645994 2.642911 4.570788 5.290868 15 H 4.869092 5.601900 2.449491 4.766534 5.923483 16 H 4.910394 4.910054 3.728312 5.562147 5.989268 17 O 6.151690 5.588903 5.616804 7.165100 7.130849 18 S 6.126207 5.451410 6.059342 7.267524 6.990064 19 O 6.391627 5.959461 6.279480 7.345137 7.162228 11 12 13 14 15 11 C 0.000000 12 H 1.081706 0.000000 13 H 1.078033 1.801994 0.000000 14 C 2.946632 2.707859 4.023194 0.000000 15 H 4.023819 3.724105 5.101107 1.079631 0.000000 16 H 2.716523 2.117297 3.732859 1.085569 1.801847 17 O 3.392639 2.707320 4.016746 3.146965 3.728675 18 S 3.782336 3.439453 4.215279 3.933847 4.550714 19 O 4.780358 4.626482 5.221726 4.586448 5.039014 16 17 18 19 16 H 0.000000 17 O 2.261786 0.000000 18 S 3.300317 1.408010 0.000000 19 O 4.204396 2.632668 1.402403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7099950 0.4488511 0.4374937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.6886629187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000435 -0.000038 0.000017 Rot= 1.000000 0.000131 -0.000001 0.000004 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) = -0.147203165361E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253811 0.000054537 0.000311071 2 6 -0.000324425 0.000005893 -0.000179757 3 6 -0.000771513 -0.000494083 0.000095733 4 6 -0.001015323 -0.000613105 -0.000025663 5 6 0.000695351 0.000624869 -0.000201192 6 6 0.000233023 0.000082322 0.000190486 7 1 0.000036049 0.000271006 -0.000144485 8 1 0.000027341 0.000048373 -0.000017084 9 1 -0.000052609 0.000039099 -0.000039150 10 1 -0.000254244 -0.000264187 -0.000003052 11 6 -0.000466815 -0.000123160 0.000356077 12 1 0.000361058 0.000180447 -0.000219462 13 1 0.000290965 -0.000332970 0.000040824 14 6 0.000748152 0.000537879 -0.000565272 15 1 -0.000063704 0.000116362 0.000134008 16 1 0.000048803 0.000112232 0.000236947 17 8 0.000096688 -0.001142239 -0.000575043 18 16 0.000019500 0.001090248 0.002139122 19 8 0.000137892 -0.000193523 -0.001534108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002139122 RMS 0.000524350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt249 Step number 1 out of a maximum of 20 Point Number: 145 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24380 NET REACTION COORDINATE UP TO THIS POINT = 35.96749 # OF POINTS ALONG THE PATH = 249 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101405 -1.281450 0.938589 2 6 0 -1.053478 -0.252296 1.063710 3 6 0 -1.219059 0.982152 0.251446 4 6 0 -2.506929 1.159687 -0.442912 5 6 0 -3.448125 0.197557 -0.458568 6 6 0 -3.227549 -1.070780 0.230569 7 1 0 -1.924649 -2.221307 1.461662 8 1 0 -2.653850 2.111569 -0.956345 9 1 0 -4.396766 0.326222 -0.977532 10 1 0 -4.008762 -1.827217 0.148719 11 6 0 -0.015743 -0.439541 1.895543 12 1 0 0.775738 0.288223 2.036778 13 1 0 0.110272 -1.322718 2.499608 14 6 0 -0.251559 1.904683 0.126972 15 1 0 -0.361878 2.806639 -0.454484 16 1 0 0.726231 1.821041 0.590758 17 8 0 2.668273 0.707312 0.179353 18 16 0 2.822628 -0.452606 -0.600829 19 8 0 2.800113 -0.827809 -1.957270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474098 0.000000 3 C 2.524796 1.486961 0.000000 4 C 2.834104 2.525099 1.473859 0.000000 5 C 2.439912 2.872984 2.467478 1.346027 0.000000 6 C 1.346802 2.467919 2.872107 2.438822 1.460221 7 H 1.090035 2.189591 3.496373 3.923973 3.443714 8 H 3.925373 3.497095 2.189285 1.091458 2.131219 9 H 3.394822 3.959663 3.469648 2.133534 1.088944 10 H 2.135361 3.471497 3.960499 3.395161 2.186966 11 C 2.444291 1.343094 2.484399 3.772521 4.210580 12 H 3.456565 2.141274 2.765531 4.205261 4.906729 13 H 2.707397 2.135865 3.483358 4.655159 4.870753 14 C 3.772545 2.484574 1.342614 2.442638 3.670854 15 H 4.656080 3.484294 2.135849 2.704410 4.041317 16 H 4.212121 2.773044 2.145465 3.458206 4.600221 17 O 5.223164 3.943902 3.897702 5.232071 6.170666 18 S 5.225217 4.223152 4.372658 5.570333 6.305974 19 O 5.711100 4.930283 4.930328 5.865843 6.506763 6 7 8 9 10 6 C 0.000000 7 H 2.129988 0.000000 8 H 3.444596 5.015207 0.000000 9 H 2.185908 4.307079 2.495130 0.000000 10 H 1.090500 2.494525 4.309407 2.460952 0.000000 11 C 3.672370 2.647048 4.647692 5.294745 4.573974 12 H 4.597345 3.731030 4.903616 5.986845 5.561591 13 H 4.043892 2.454729 5.601635 5.926458 4.769449 14 C 4.209587 4.648055 2.643365 4.571019 5.295670 15 H 4.869882 5.603044 2.447064 4.765121 5.927583 16 H 4.911694 4.911844 3.728657 5.562295 5.993775 17 O 6.158323 5.596074 5.620208 7.169267 7.141958 18 S 6.138241 5.469809 6.057491 7.271048 7.008514 19 O 6.417038 5.996190 6.275947 7.354369 7.196859 11 12 13 14 15 11 C 0.000000 12 H 1.084449 0.000000 13 H 1.077393 1.803382 0.000000 14 C 2.945987 2.704744 4.021995 0.000000 15 H 4.022452 3.720615 5.099135 1.078789 0.000000 16 H 2.713525 2.107832 3.729120 1.085434 1.802198 17 O 3.385930 2.684651 4.005992 3.156241 3.740419 18 S 3.780000 3.419877 4.210307 3.941717 4.559077 19 O 4.787898 4.614763 5.229143 4.596007 5.046362 16 17 18 19 16 H 0.000000 17 O 2.276219 0.000000 18 S 3.314247 1.406386 0.000000 19 O 4.220171 2.634224 1.407557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7111577 0.4473764 0.4361845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.5438990663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000210 -0.000030 0.000011 Rot= 1.000000 0.000144 -0.000025 0.000000 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) = -0.147348575161E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163942 0.000180658 0.000118557 2 6 -0.000333593 -0.000409045 0.000101503 3 6 -0.000360076 0.000138042 -0.000211746 4 6 0.000617836 0.000632010 -0.000211052 5 6 -0.000773929 -0.001439029 0.000438138 6 6 -0.000667994 0.000523694 -0.000398105 7 1 0.000074765 0.000325958 -0.000115135 8 1 0.000096851 -0.000587055 0.000447968 9 1 0.000241469 -0.000193666 0.000107846 10 1 0.000704598 0.000711809 -0.000097831 11 6 0.000834290 0.000881789 -0.000206547 12 1 -0.000705322 -0.000540436 -0.000179109 13 1 0.000133510 -0.000420446 0.000281381 14 6 -0.000074737 -0.000047504 0.000021834 15 1 0.000088374 0.000401809 -0.000214650 16 1 0.000108695 0.000053717 0.000073940 17 8 -0.000169365 0.000339919 0.000369243 18 16 0.000128120 -0.001764700 -0.003614795 19 8 0.000220451 0.001212475 0.003288562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614795 RMS 0.000822801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt250 Step number 1 out of a maximum of 20 Point Number: 146 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 36.21679 # OF POINTS ALONG THE PATH = 250 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111136 -1.276120 0.948674 2 6 0 -1.055525 -0.253300 1.062196 3 6 0 -1.221940 0.981721 0.251041 4 6 0 -2.506612 1.155721 -0.448502 5 6 0 -3.451407 0.195576 -0.460158 6 6 0 -3.235633 -1.066235 0.237625 7 1 0 -1.940365 -2.211072 1.484160 8 1 0 -2.650858 2.102218 -0.968458 9 1 0 -4.396635 0.321574 -0.984645 10 1 0 -4.018040 -1.818624 0.161894 11 6 0 -0.006944 -0.446295 1.879465 12 1 0 0.790327 0.274510 2.009687 13 1 0 0.118679 -1.330540 2.486063 14 6 0 -0.256456 1.908010 0.131935 15 1 0 -0.365584 2.810668 -0.449519 16 1 0 0.718743 1.827700 0.601490 17 8 0 2.668374 0.704700 0.183815 18 16 0 2.828417 -0.451573 -0.603832 19 8 0 2.805434 -0.826183 -1.952889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474233 0.000000 3 C 2.524917 1.486924 0.000000 4 C 2.832376 2.524520 1.473098 0.000000 5 C 2.438652 2.873900 2.468674 1.347091 0.000000 6 C 1.346899 2.468532 2.872153 2.437075 1.457953 7 H 1.090891 2.189491 3.497234 3.923151 3.443193 8 H 3.921717 3.495297 2.187349 1.089503 2.129444 9 H 3.393207 3.960183 3.470072 2.134348 1.088310 10 H 2.132983 3.469478 3.958289 3.391715 2.182894 11 C 2.445936 1.343391 2.483387 3.772827 4.213094 12 H 3.456688 2.140910 2.764454 4.205833 4.909041 13 H 2.708986 2.136961 3.484127 4.656750 4.873887 14 C 3.774332 2.484986 1.343264 2.442549 3.672971 15 H 4.658726 3.485570 2.137563 2.706076 4.044888 16 H 4.214552 2.773236 2.145868 3.457883 4.602291 17 O 5.229949 3.944204 3.900745 5.232946 6.174596 18 S 5.243027 4.230836 4.380701 5.574052 6.314716 19 O 5.726619 4.932133 4.934123 5.865915 6.513087 6 7 8 9 10 6 C 0.000000 7 H 2.131248 0.000000 8 H 3.440304 5.012445 0.000000 9 H 2.183548 4.306107 2.493731 0.000000 10 H 1.088111 2.493819 4.303474 2.457302 0.000000 11 C 3.674833 2.647418 4.647135 5.297371 4.574082 12 H 4.598495 3.729743 4.904245 5.989392 5.560211 13 H 4.046819 2.453327 5.602489 5.929870 4.769951 14 C 4.211033 4.650903 2.642299 4.572156 5.295112 15 H 4.872342 5.606864 2.448198 4.767737 5.928288 16 H 4.913690 4.915450 3.727507 5.563393 5.993833 17 O 6.164123 5.606523 5.619166 7.171223 7.146732 18 S 6.152931 5.495165 6.056175 7.276274 7.023471 19 O 6.430433 6.021116 6.270228 7.356946 7.212284 11 12 13 14 15 11 C 0.000000 12 H 1.082663 0.000000 13 H 1.079645 1.803949 0.000000 14 C 2.942595 2.700005 4.021299 0.000000 15 H 4.020024 3.716978 5.099192 1.079254 0.000000 16 H 2.707562 2.097747 3.726416 1.085332 1.801836 17 O 3.370065 2.654417 3.992930 3.163112 3.747148 18 S 3.769093 3.392859 4.202703 3.952901 4.568115 19 O 4.768723 4.579759 5.213188 4.604071 5.053925 16 17 18 19 16 H 0.000000 17 O 2.288372 0.000000 18 S 3.331458 1.408179 0.000000 19 O 4.233465 2.632089 1.400291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7170234 0.4464143 0.4350461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.5533898043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000109 -0.000072 -0.000096 Rot= 1.000000 0.000056 -0.000031 0.000012 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) = -0.147545757802E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408537 0.000055531 0.000685549 2 6 -0.000045254 -0.000364924 0.000113538 3 6 0.000359558 0.000456801 -0.000288451 4 6 -0.000450111 -0.000410758 -0.000113108 5 6 0.000370289 0.000252804 -0.000283897 6 6 0.000170581 -0.000095179 0.000570979 7 1 -0.000018120 0.000591563 -0.000496572 8 1 0.000011594 0.000329939 -0.000029002 9 1 -0.000050130 0.000043956 0.000007985 10 1 -0.000248132 -0.000262799 -0.000117882 11 6 -0.000303305 -0.000672502 0.000484740 12 1 -0.000049740 0.000006322 -0.000136050 13 1 0.000118534 0.000391838 -0.000424351 14 6 -0.000543170 -0.000213637 0.000009789 15 1 -0.000027490 0.000113053 -0.000088290 16 1 0.000169453 -0.000051489 0.000052394 17 8 0.000021664 -0.001342372 -0.000674161 18 16 -0.000011422 0.001909320 0.004210530 19 8 0.000116662 -0.000737468 -0.003483737 ------------------------------------------------------------------- Cartesian Forces: Max 0.004210530 RMS 0.000847742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt251 Step number 1 out of a maximum of 20 Point Number: 147 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24247 NET REACTION COORDINATE UP TO THIS POINT = 36.45926 # OF POINTS ALONG THE PATH = 251 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116394 -1.270499 0.958984 2 6 0 -1.055958 -0.252791 1.061755 3 6 0 -1.222642 0.982376 0.248685 4 6 0 -2.505088 1.151716 -0.457140 5 6 0 -3.451198 0.193058 -0.463482 6 6 0 -3.241113 -1.063169 0.247850 7 1 0 -1.950086 -2.199777 1.500923 8 1 0 -2.644340 2.094566 -0.987890 9 1 0 -4.394276 0.315605 -0.993176 10 1 0 -4.029382 -1.812248 0.181551 11 6 0 -0.000929 -0.453482 1.868881 12 1 0 0.804519 0.261740 1.985872 13 1 0 0.131693 -1.338672 2.465956 14 6 0 -0.262160 1.913287 0.136402 15 1 0 -0.371849 2.816405 -0.445968 16 1 0 0.710340 1.837950 0.612822 17 8 0 2.667349 0.699969 0.186467 18 16 0 2.828239 -0.453558 -0.600387 19 8 0 2.814167 -0.818495 -1.960874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473369 0.000000 3 C 2.525621 1.488121 0.000000 4 C 2.832599 2.525799 1.473612 0.000000 5 C 2.438670 2.874422 2.469142 1.346918 0.000000 6 C 1.346733 2.468614 2.873757 2.438127 1.458848 7 H 1.088537 2.187027 3.496193 3.921039 3.440622 8 H 3.923354 3.497726 2.187992 1.090895 2.131139 9 H 3.393435 3.961084 3.470744 2.134350 1.088572 10 H 2.134810 3.471010 3.961340 3.393595 2.184404 11 C 2.443486 1.343434 2.485821 3.775957 4.214533 12 H 3.454560 2.140119 2.765233 4.208784 4.910720 13 H 2.707306 2.135751 3.483931 4.658233 4.874927 14 C 3.775091 2.485616 1.342285 2.441927 3.672738 15 H 4.660484 3.487291 2.137769 2.705923 4.045324 16 H 4.215769 2.773544 2.145000 3.457559 4.602445 17 O 5.231034 3.941687 3.900725 5.231865 6.173816 18 S 5.248660 4.229659 4.380921 5.571517 6.314126 19 O 5.748070 4.943094 4.941773 5.868341 6.520753 6 7 8 9 10 6 C 0.000000 7 H 2.128102 0.000000 8 H 3.443034 5.011742 0.000000 9 H 2.184250 4.303689 2.495397 0.000000 10 H 1.089441 2.492867 4.306870 2.457822 0.000000 11 C 3.673997 2.642755 4.652023 5.299468 4.574031 12 H 4.598178 3.725867 4.908884 5.992086 5.560898 13 H 4.046197 2.450836 5.605581 5.931831 4.770463 14 C 4.212584 4.650624 2.640393 4.571970 5.298453 15 H 4.874952 5.607432 2.445189 4.767951 5.932601 16 H 4.915656 4.916282 3.725857 5.563620 5.997908 17 O 6.166226 5.608656 5.615876 7.169786 7.152444 18 S 6.158585 5.504287 6.049151 7.273969 7.034517 19 O 6.450174 6.048974 6.263220 7.360997 7.239592 11 12 13 14 15 11 C 0.000000 12 H 1.083501 0.000000 13 H 1.075941 1.801248 0.000000 14 C 2.944710 2.699250 4.019599 0.000000 15 H 4.023464 3.718064 5.098776 1.080189 0.000000 16 H 2.708182 2.092504 3.722884 1.085545 1.802649 17 O 3.358671 2.626793 3.972616 3.171225 3.757126 18 S 3.755194 3.360927 4.178187 3.961740 4.577889 19 O 4.767078 4.558772 5.202218 4.617899 5.065386 16 17 18 19 16 H 0.000000 17 O 2.303619 0.000000 18 S 3.347892 1.405577 0.000000 19 O 4.255197 2.634077 1.408653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7180725 0.4459258 0.4344393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.4911315621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000001 -0.000016 -0.000223 Rot= 1.000000 0.000077 -0.000031 -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) = -0.147597343498E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000367289 0.000391213 0.000138378 2 6 0.000133841 0.000309007 -0.000322100 3 6 -0.000808479 -0.000661498 0.000428255 4 6 -0.000028598 -0.000131166 -0.000393486 5 6 0.000177740 -0.000167389 -0.000051457 6 6 -0.000514450 0.000444478 -0.000003162 7 1 0.000227087 -0.000494682 0.000223280 8 1 -0.000045852 -0.000302243 0.000343623 9 1 0.000061472 0.000025566 0.000095883 10 1 0.000365308 0.000179777 -0.000102128 11 6 0.000529825 0.000953844 -0.001364765 12 1 -0.000344404 0.000040456 0.000160690 13 1 -0.000043519 -0.000879191 0.000893207 14 6 0.000453776 0.000731154 -0.000182220 15 1 0.000020039 -0.000261665 0.000136006 16 1 0.000098752 -0.000032073 -0.000040372 17 8 -0.000366787 0.001057770 0.000905937 18 16 0.000239448 -0.002652517 -0.005175873 19 8 0.000212090 0.001449161 0.004310305 ------------------------------------------------------------------- Cartesian Forces: Max 0.005175873 RMS 0.001072543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt252 Step number 1 out of a maximum of 20 Point Number: 148 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24131 NET REACTION COORDINATE UP TO THIS POINT = 36.70057 # OF POINTS ALONG THE PATH = 252 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124305 -1.265617 0.970029 2 6 0 -1.056362 -0.253504 1.059654 3 6 0 -1.225292 0.981663 0.249682 4 6 0 -2.504000 1.148131 -0.463589 5 6 0 -3.450630 0.191325 -0.468733 6 6 0 -3.247253 -1.058906 0.255307 7 1 0 -1.963869 -2.190323 1.526918 8 1 0 -2.639881 2.086069 -1.001063 9 1 0 -4.390669 0.311547 -1.004678 10 1 0 -4.038859 -1.804460 0.198090 11 6 0 0.007835 -0.459746 1.853945 12 1 0 0.818727 0.250303 1.959689 13 1 0 0.138101 -1.346564 2.458075 14 6 0 -0.265744 1.916168 0.141826 15 1 0 -0.377062 2.818467 -0.439609 16 1 0 0.704322 1.844163 0.624851 17 8 0 2.663714 0.696951 0.192358 18 16 0 2.832860 -0.452551 -0.604423 19 8 0 2.816636 -0.816350 -1.955975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474079 0.000000 3 C 2.525350 1.486684 0.000000 4 C 2.832951 2.525967 1.473622 0.000000 5 C 2.439642 2.875128 2.468377 1.345962 0.000000 6 C 1.347059 2.468937 2.872678 2.437263 1.458998 7 H 1.091305 2.189331 3.498331 3.924173 3.444609 8 H 3.922350 3.496812 2.187497 1.089528 2.128555 9 H 3.394601 3.962114 3.470171 2.133581 1.088743 10 H 2.133484 3.470309 3.959962 3.392846 2.184908 11 C 2.444741 1.343855 2.484335 3.776976 4.216599 12 H 3.455269 2.140057 2.763517 4.209381 4.912039 13 H 2.709117 2.139416 3.486614 4.662652 4.879580 14 C 3.776762 2.484947 1.343750 2.442580 3.673060 15 H 4.660439 3.485147 2.137398 2.704527 4.043458 16 H 4.217940 2.772954 2.146641 3.458684 4.603415 17 O 5.232741 3.936310 3.899835 5.228681 6.170730 18 S 5.264358 4.234952 4.388059 5.573517 6.317851 19 O 5.759882 4.940742 4.943173 5.864773 6.519657 6 7 8 9 10 6 C 0.000000 7 H 2.131706 0.000000 8 H 3.440674 5.013503 0.000000 9 H 2.184744 4.307863 2.492829 0.000000 10 H 1.088928 2.494044 4.304803 2.459250 0.000000 11 C 3.675626 2.643758 4.652166 5.302211 4.574476 12 H 4.599037 3.726498 4.908978 5.994083 5.560704 13 H 4.049142 2.448930 5.609438 5.937149 4.771184 14 C 4.213471 4.654608 2.640377 4.572120 5.299305 15 H 4.873903 5.610095 2.443766 4.765815 5.931853 16 H 4.917247 4.920371 3.726368 5.564460 5.999362 17 O 6.166565 5.615330 5.610885 7.165595 7.154130 18 S 6.170460 5.529112 6.045893 7.274849 7.049270 19 O 6.459051 6.072197 6.253757 7.356790 7.253562 11 12 13 14 15 11 C 0.000000 12 H 1.083005 0.000000 13 H 1.080920 1.805997 0.000000 14 C 2.941286 2.693661 4.021631 0.000000 15 H 4.019356 3.712414 5.099946 1.079168 0.000000 16 H 2.702548 2.082132 3.723178 1.086060 1.803257 17 O 3.339538 2.593633 3.960827 3.173448 3.761188 18 S 3.744915 3.335477 4.176109 3.971028 4.585883 19 O 4.746791 4.523474 5.190330 4.622607 5.070598 16 17 18 19 16 H 0.000000 17 O 2.311355 0.000000 18 S 3.364028 1.408838 0.000000 19 O 4.266247 2.632262 1.399753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7226372 0.4454809 0.4338564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.5282203310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000063 -0.000077 0.000020 Rot= 1.000000 0.000086 -0.000027 0.000008 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) = -0.147681684311E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038114 0.000089395 0.000656475 2 6 0.000184824 -0.000725216 0.000594562 3 6 0.000674686 0.000816198 -0.000542137 4 6 0.000900902 0.000162761 -0.000137265 5 6 -0.000697638 -0.001237763 0.000183371 6 6 0.000001796 0.000222279 0.000447795 7 1 -0.000048525 0.000683823 -0.000702548 8 1 -0.000008467 0.000400200 0.000028481 9 1 0.000092741 -0.000068455 0.000130117 10 1 0.000095009 0.000087706 -0.000236985 11 6 -0.000233941 -0.000967799 0.000053801 12 1 -0.000078550 0.000009500 0.000190997 13 1 -0.000153663 0.001094108 -0.000756361 14 6 -0.000721942 -0.000458009 0.000447119 15 1 0.000096165 0.000117459 -0.000114973 16 1 -0.000135969 -0.000112632 -0.000286819 17 8 0.000047820 -0.001838069 -0.001007449 18 16 -0.000104934 0.002565119 0.005057011 19 8 0.000127801 -0.000840606 -0.004005193 ------------------------------------------------------------------- Cartesian Forces: Max 0.005057011 RMS 0.001062858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt253 Step number 1 out of a maximum of 20 Point Number: 149 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23698 NET REACTION COORDINATE UP TO THIS POINT = 36.93756 # OF POINTS ALONG THE PATH = 253 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130763 -1.260046 0.979669 2 6 0 -1.057251 -0.253900 1.058947 3 6 0 -1.225212 0.981498 0.246559 4 6 0 -2.500940 1.143834 -0.471722 5 6 0 -3.452548 0.188593 -0.468524 6 6 0 -3.253457 -1.055168 0.264689 7 1 0 -1.974957 -2.179227 1.541420 8 1 0 -2.633162 2.078519 -1.018523 9 1 0 -4.390069 0.306349 -1.008235 10 1 0 -4.048206 -1.796782 0.212470 11 6 0 0.014473 -0.465709 1.841083 12 1 0 0.831933 0.238961 1.935981 13 1 0 0.148803 -1.351790 2.438172 14 6 0 -0.269338 1.919204 0.145193 15 1 0 -0.379158 2.822196 -0.436437 16 1 0 0.698109 1.849579 0.633112 17 8 0 2.661791 0.692561 0.194082 18 16 0 2.832691 -0.454026 -0.600215 19 8 0 2.825708 -0.808018 -1.962907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473445 0.000000 3 C 2.526261 1.488084 0.000000 4 C 2.832350 2.526034 1.473012 0.000000 5 C 2.437813 2.875137 2.470034 1.348352 0.000000 6 C 1.346704 2.469047 2.874390 2.438071 1.457457 7 H 1.088455 2.186744 3.496995 3.920732 3.439437 8 H 3.923161 3.498508 2.187741 1.090922 2.132068 9 H 3.392612 3.961665 3.470829 2.134955 1.088163 10 H 2.133839 3.470277 3.960972 3.392547 2.181806 11 C 2.444391 1.343575 2.484701 3.777169 4.216946 12 H 3.455304 2.140355 2.763577 4.209973 4.913345 13 H 2.707779 2.135928 3.483579 4.660125 4.877642 14 C 3.777418 2.485586 1.342856 2.441686 3.674845 15 H 4.662422 3.486883 2.137863 2.705570 4.047545 16 H 4.218102 2.772589 2.145263 3.457261 4.604393 17 O 5.234347 3.933834 3.898080 5.225011 6.170751 18 S 5.270823 4.233736 4.386836 5.569316 6.319377 19 O 5.781841 4.951365 4.949148 5.865709 6.530154 6 7 8 9 10 6 C 0.000000 7 H 2.127937 0.000000 8 H 3.442586 5.011482 0.000000 9 H 2.183105 4.302510 2.495479 0.000000 10 H 1.088276 2.492135 4.305306 2.455637 0.000000 11 C 3.675847 2.642684 4.654076 5.302328 4.574878 12 H 4.599826 3.725848 4.911207 5.995186 5.561520 13 H 4.048134 2.449321 5.608484 5.935360 4.771442 14 C 4.214989 4.653572 2.639561 4.572977 5.300276 15 H 4.877205 5.610057 2.443853 4.769051 5.934472 16 H 4.918147 4.919511 3.725276 5.564632 6.000034 17 O 6.168444 5.618000 5.606052 7.164039 7.156901 18 S 6.176620 5.538628 6.038569 7.274126 7.057634 19 O 6.479160 6.099747 6.246857 7.363467 7.277405 11 12 13 14 15 11 C 0.000000 12 H 1.083423 0.000000 13 H 1.076893 1.802596 0.000000 14 C 2.940137 2.691271 4.016466 0.000000 15 H 4.019000 3.710554 5.095516 1.079698 0.000000 16 H 2.699465 2.075925 3.716011 1.085757 1.802893 17 O 3.326032 2.566777 3.940865 3.177823 3.765670 18 S 3.728595 3.303869 4.152232 3.976234 4.590907 19 O 4.742421 4.502514 5.179866 4.632617 5.077375 16 17 18 19 16 H 0.000000 17 O 2.321096 0.000000 18 S 3.374037 1.405267 0.000000 19 O 4.281217 2.632719 1.407938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7265105 0.4450490 0.4332748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.5214812499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000024 -0.000024 -0.000263 Rot= 1.000000 0.000063 -0.000029 0.000011 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) = -0.147822994552E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006377 0.000525677 0.000363668 2 6 0.000222695 0.000381820 -0.000353057 3 6 -0.000264643 -0.000472357 0.000215938 4 6 -0.001369937 -0.001078982 -0.000391526 5 6 0.001522181 0.001609007 -0.000614934 6 6 -0.000226184 0.000250053 0.000415655 7 1 0.000273511 -0.000594247 0.000174324 8 1 -0.000066389 -0.000362336 0.000351635 9 1 -0.000123544 0.000134045 0.000057976 10 1 -0.000092589 -0.000336959 -0.000056904 11 6 0.000140756 0.000218726 -0.001021601 12 1 -0.000253814 0.000129996 0.000248995 13 1 -0.000011487 -0.000464486 0.000647872 14 6 0.000116741 0.000338135 0.000127464 15 1 0.000033565 -0.000110928 -0.000008951 16 1 0.000027213 -0.000058307 -0.000165976 17 8 -0.000440917 0.001356781 0.001224876 18 16 0.000321032 -0.002629238 -0.004813302 19 8 0.000198186 0.001163601 0.003597848 ------------------------------------------------------------------- Cartesian Forces: Max 0.004813302 RMS 0.001033217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt254 Step number 1 out of a maximum of 20 Point Number: 150 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23532 NET REACTION COORDINATE UP TO THIS POINT = 37.17287 # OF POINTS ALONG THE PATH = 254 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137792 -1.254429 0.991576 2 6 0 -1.057309 -0.254023 1.057495 3 6 0 -1.226803 0.980667 0.245951 4 6 0 -2.500763 1.139749 -0.477820 5 6 0 -3.449954 0.187304 -0.475662 6 6 0 -3.259414 -1.050702 0.274198 7 1 0 -1.987596 -2.169074 1.566451 8 1 0 -2.629160 2.069686 -1.029944 9 1 0 -4.385939 0.301943 -1.020139 10 1 0 -4.060638 -1.789137 0.234286 11 6 0 0.020585 -0.472488 1.829182 12 1 0 0.843248 0.227284 1.914149 13 1 0 0.155648 -1.359016 2.428456 14 6 0 -0.273617 1.921566 0.149114 15 1 0 -0.383284 2.823654 -0.434217 16 1 0 0.691971 1.854957 0.641504 17 8 0 2.657318 0.687963 0.201794 18 16 0 2.836751 -0.453604 -0.604402 19 8 0 2.830160 -0.803294 -1.961017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473975 0.000000 3 C 2.526166 1.487209 0.000000 4 C 2.832482 2.526529 1.473813 0.000000 5 C 2.439907 2.875776 2.468310 1.344663 0.000000 6 C 1.346911 2.469315 2.873807 2.437039 1.459882 7 H 1.090696 2.189039 3.499057 3.923097 3.444015 8 H 3.921444 3.496819 2.186430 1.089087 2.127039 9 H 3.394622 3.963009 3.470417 2.133054 1.088883 10 H 2.134651 3.471920 3.962647 3.393917 2.187071 11 C 2.443687 1.343534 2.484805 3.778725 4.218089 12 H 3.454449 2.139540 2.763256 4.211474 4.913693 13 H 2.708400 2.138178 3.485486 4.663344 4.881124 14 C 3.777808 2.484455 1.342844 2.442225 3.672482 15 H 4.662826 3.485916 2.137932 2.705763 4.044320 16 H 4.218814 2.771430 2.145352 3.458028 4.602680 17 O 5.233519 3.926578 3.895385 5.222240 6.165093 18 S 5.285314 4.238565 4.392346 5.571701 6.320600 19 O 5.796712 4.952325 4.950977 5.864642 6.528965 6 7 8 9 10 6 C 0.000000 7 H 2.130304 0.000000 8 H 3.440179 5.011982 0.000000 9 H 2.184953 4.306789 2.492245 0.000000 10 H 1.090339 2.493294 4.305569 2.460086 0.000000 11 C 3.675690 2.642011 4.653859 5.304322 4.575329 12 H 4.599405 3.725199 4.911186 5.996668 5.562013 13 H 4.049510 2.448007 5.609963 5.939495 4.772467 14 C 4.214856 4.656169 2.638313 4.571818 5.302650 15 H 4.876947 5.612827 2.442809 4.766925 5.936975 16 H 4.918456 4.922239 3.724212 5.563999 6.002711 17 O 6.167326 5.621403 5.601177 7.158883 7.160168 18 S 6.188028 5.561453 6.035251 7.273991 7.075381 19 O 6.491556 6.125288 6.238997 7.360631 7.298927 11 12 13 14 15 11 C 0.000000 12 H 1.083363 0.000000 13 H 1.078565 1.803789 0.000000 14 C 2.939503 2.689485 4.017697 0.000000 15 H 4.018786 3.709494 5.097065 1.079845 0.000000 16 H 2.697840 2.071673 3.716243 1.085931 1.803254 17 O 3.308685 2.536777 3.925111 3.180398 3.769742 18 S 3.722026 3.283407 4.148049 3.985424 4.597609 19 O 4.729561 4.475134 5.170040 4.637989 5.080560 16 17 18 19 16 H 0.000000 17 O 2.327619 0.000000 18 S 3.388483 1.409014 0.000000 19 O 4.290835 2.632769 1.400975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7300802 0.4445808 0.4327115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.5427851893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000098 -0.000092 0.000023 Rot= 1.000000 0.000117 -0.000034 0.000006 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) = -0.147882405464E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244891 0.000170066 0.000447645 2 6 -0.000174218 -0.000562061 0.000165297 3 6 -0.000266393 -0.000066498 -0.000019802 4 6 0.002117031 0.000954958 -0.000294168 5 6 -0.001955140 -0.002731374 0.000849202 6 6 -0.000511035 0.000331496 -0.000000438 7 1 0.000085688 0.000408022 -0.000477155 8 1 -0.000061826 0.000675345 -0.000166255 9 1 0.000149851 -0.000070258 0.000104362 10 1 0.000667507 0.000614006 -0.000282051 11 6 0.000236673 -0.000223214 -0.000539016 12 1 -0.000077921 0.000153705 0.000300529 13 1 -0.000199221 0.000221866 0.000040664 14 6 0.000168304 0.000421530 -0.000036770 15 1 0.000024073 -0.000139237 0.000110441 16 1 -0.000037132 -0.000077074 -0.000202768 17 8 0.000055853 -0.001868499 -0.001065618 18 16 -0.000136002 0.002270295 0.003934114 19 8 0.000158799 -0.000483072 -0.002868213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003934114 RMS 0.000983046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt255 Step number 1 out of a maximum of 20 Point Number: 151 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23569 NET REACTION COORDINATE UP TO THIS POINT = 37.40856 # OF POINTS ALONG THE PATH = 255 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.145268 -1.249145 1.001316 2 6 0 -1.058961 -0.254954 1.056516 3 6 0 -1.226892 0.978942 0.243226 4 6 0 -2.496462 1.135677 -0.486964 5 6 0 -3.454309 0.185040 -0.472144 6 6 0 -3.266767 -1.046304 0.283601 7 1 0 -1.998336 -2.158769 1.582098 8 1 0 -2.621298 2.062809 -1.050630 9 1 0 -4.387574 0.299099 -1.019844 10 1 0 -4.067693 -1.780503 0.245526 11 6 0 0.025796 -0.478107 1.817681 12 1 0 0.853399 0.216800 1.894738 13 1 0 0.157173 -1.363918 2.421015 14 6 0 -0.273665 1.921788 0.148565 15 1 0 -0.383713 2.823073 -0.434385 16 1 0 0.689632 1.856807 0.645165 17 8 0 2.654232 0.682310 0.205125 18 16 0 2.837761 -0.454218 -0.601827 19 8 0 2.839992 -0.792574 -1.966754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473609 0.000000 3 C 2.526358 1.487326 0.000000 4 C 2.832965 2.526379 1.472940 0.000000 5 C 2.437532 2.875428 2.470511 1.349593 0.000000 6 C 1.346856 2.469421 2.874777 2.438890 1.456891 7 H 1.089180 2.187046 3.497561 3.922056 3.439943 8 H 3.925063 3.500426 2.189338 1.092189 2.134143 9 H 3.392652 3.962059 3.470943 2.135446 1.088103 10 H 2.132904 3.469506 3.960390 3.392553 2.180516 11 C 2.444272 1.343826 2.484175 3.778554 4.218316 12 H 3.455314 2.140628 2.763324 4.211699 4.915230 13 H 2.707388 2.137905 3.485310 4.663270 4.879799 14 C 3.779537 2.485814 1.344084 2.441863 3.676693 15 H 4.663397 3.486115 2.137973 2.704400 4.048359 16 H 4.220241 2.772422 2.145988 3.457302 4.606021 17 O 5.234466 3.923154 3.892629 5.216721 6.166056 18 S 5.294578 4.239605 4.391977 5.567306 6.325790 19 O 5.819855 4.962966 4.955989 5.863930 6.542769 6 7 8 9 10 6 C 0.000000 7 H 2.128988 0.000000 8 H 3.444326 5.014086 0.000000 9 H 2.182954 4.303450 2.496267 0.000000 10 H 1.087189 2.492338 4.306172 2.455246 0.000000 11 C 3.676577 2.641445 4.657313 5.304096 4.574336 12 H 4.600757 3.724710 4.914922 5.997446 5.561139 13 H 4.048800 2.445769 5.613793 5.938001 4.770302 14 C 4.217400 4.656227 2.639950 4.574117 5.301982 15 H 4.878482 5.611770 2.442243 4.769079 5.935226 16 H 4.920556 4.922181 3.725643 5.565674 6.001823 17 O 6.168670 5.622648 5.595884 7.157823 7.159005 18 S 6.196758 5.573406 6.028115 7.276517 7.082537 19 O 6.513139 6.153881 6.230424 7.370624 7.320266 11 12 13 14 15 11 C 0.000000 12 H 1.083402 0.000000 13 H 1.079784 1.805648 0.000000 14 C 2.938558 2.688193 4.018148 0.000000 15 H 4.017125 3.707819 5.096740 1.079007 0.000000 16 H 2.695792 2.068303 3.716211 1.085714 1.803099 17 O 3.294781 2.512865 3.915676 3.179951 3.771067 18 S 3.709682 3.258956 4.141338 3.986159 4.598540 19 O 4.726577 4.458308 5.174598 4.640819 5.080683 16 17 18 19 16 H 0.000000 17 O 2.330822 0.000000 18 S 3.392680 1.405898 0.000000 19 O 4.297137 2.631890 1.406241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7354285 0.4440188 0.4319655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.5283234882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000030 -0.000067 -0.000179 Rot= 1.000000 0.000107 -0.000017 0.000020 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) = -0.148008465623E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152913 0.000421598 0.000434517 2 6 0.000367690 -0.000029407 0.000086872 3 6 0.000720600 0.000635147 -0.000580739 4 6 -0.002436857 -0.001642127 -0.000290344 5 6 0.002562928 0.002917780 -0.000981528 6 6 0.000324695 0.000347707 0.000640219 7 1 0.000177675 -0.000321325 -0.000086312 8 1 0.000032939 -0.001007274 0.000715175 9 1 -0.000136110 0.000132783 0.000079541 10 1 -0.000555156 -0.000688822 -0.000003516 11 6 -0.000377278 -0.000672736 0.000091654 12 1 -0.000113251 0.000041347 0.000193364 13 1 -0.000024098 0.000654616 -0.000363439 14 6 -0.000870291 -0.000759589 0.000455388 15 1 0.000054985 0.000128381 -0.000165064 16 1 -0.000003901 -0.000074325 -0.000185173 17 8 -0.000349926 0.000855007 0.000927137 18 16 0.000290481 -0.001628733 -0.002960674 19 8 0.000181962 0.000689971 0.001992922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960674 RMS 0.000938741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt256 Step number 1 out of a maximum of 20 Point Number: 152 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23456 NET REACTION COORDINATE UP TO THIS POINT = 37.64312 # OF POINTS ALONG THE PATH = 256 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152628 -1.242984 1.013511 2 6 0 -1.059565 -0.255342 1.056393 3 6 0 -1.226587 0.977051 0.239284 4 6 0 -2.496735 1.130494 -0.492276 5 6 0 -3.451365 0.184655 -0.478949 6 6 0 -3.273248 -1.040714 0.294552 7 1 0 -2.012392 -2.147786 1.605351 8 1 0 -2.617391 2.051644 -1.058761 9 1 0 -4.384885 0.296022 -1.028107 10 1 0 -4.084707 -1.770704 0.271460 11 6 0 0.028010 -0.484900 1.810582 12 1 0 0.863232 0.203628 1.877120 13 1 0 0.161576 -1.369338 2.408812 14 6 0 -0.277350 1.921095 0.149407 15 1 0 -0.384645 2.821599 -0.437713 16 1 0 0.685031 1.858047 0.648330 17 8 0 2.650550 0.676189 0.213073 18 16 0 2.841205 -0.453847 -0.605286 19 8 0 2.847494 -0.783732 -1.968496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473792 0.000000 3 C 2.526963 1.488071 0.000000 4 C 2.831820 2.526732 1.473771 0.000000 5 C 2.439736 2.876035 2.468479 1.343915 0.000000 6 C 1.346701 2.469332 2.874587 2.436435 1.459986 7 H 1.090232 2.188739 3.499748 3.921957 3.443143 8 H 3.919807 3.496123 2.184949 1.088108 2.125403 9 H 3.394071 3.963192 3.470581 2.132738 1.088778 10 H 2.135897 3.473316 3.964851 3.394392 2.188073 11 C 2.442376 1.343249 2.486020 3.779814 4.218567 12 H 3.454552 2.140420 2.765508 4.214558 4.916012 13 H 2.705250 2.135700 3.484164 4.661770 4.879284 14 C 3.778193 2.484222 1.341770 2.441818 3.672115 15 H 4.663974 3.486464 2.137650 2.706240 4.044743 16 H 4.219249 2.770658 2.144237 3.457448 4.602257 17 O 5.233971 3.917129 3.888881 5.215214 6.160671 18 S 5.308635 4.244595 4.394052 5.569247 6.326142 19 O 5.839906 4.969332 4.957094 5.865516 6.544627 6 7 8 9 10 6 C 0.000000 7 H 2.129216 0.000000 8 H 3.438645 5.009863 0.000000 9 H 2.184497 4.305348 2.491422 0.000000 10 H 1.091735 2.493180 4.304979 2.459743 0.000000 11 C 3.674994 2.640180 4.654603 5.304869 4.575656 12 H 4.600368 3.724544 4.914193 5.999302 5.564013 13 H 4.046741 2.444927 5.608016 5.937689 4.770775 14 C 4.215303 4.656816 2.636760 4.571569 5.304738 15 H 4.878288 5.614130 2.442065 4.767496 5.939918 16 H 4.918937 4.923279 3.722583 5.563669 6.005020 17 O 6.168126 5.626393 5.591122 7.154188 7.166197 18 S 6.208112 5.595868 6.023237 7.277187 7.104297 19 O 6.530766 6.184780 6.223499 7.372754 7.351661 11 12 13 14 15 11 C 0.000000 12 H 1.084479 0.000000 13 H 1.076081 1.802565 0.000000 14 C 2.939653 2.689909 4.015535 0.000000 15 H 4.019708 3.710717 5.095588 1.080338 0.000000 16 H 2.696648 2.068522 3.713397 1.085852 1.803366 17 O 3.282968 2.487342 3.898774 3.182208 3.773423 18 S 3.708294 3.241449 4.135616 3.991903 4.600297 19 O 4.724428 4.438574 5.168937 4.643948 5.078231 16 17 18 19 16 H 0.000000 17 O 2.334418 0.000000 18 S 3.400808 1.408205 0.000000 19 O 4.301514 2.632376 1.402571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7396705 0.4434090 0.4312655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.5532044914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000172 -0.000148 0.000024 Rot= 1.000000 0.000140 -0.000045 0.000019 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) = -0.147966401684E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000380897 0.000150602 0.000323478 2 6 -0.000374170 -0.000122237 -0.000340516 3 6 -0.001176759 -0.001342918 0.000758757 4 6 0.002756094 0.001281406 -0.000311672 5 6 -0.002675860 -0.003396326 0.001241393 6 6 -0.001159957 0.000031738 -0.000178632 7 1 0.000177096 0.000188705 -0.000302533 8 1 -0.000122815 0.001154764 -0.000521364 9 1 0.000122860 -0.000047064 -0.000015083 10 1 0.001250079 0.001030141 -0.000305856 11 6 0.000757170 0.000834602 -0.001141788 12 1 -0.000458994 0.000029549 0.000319923 13 1 -0.000030335 -0.000731138 0.000884208 14 6 0.001187066 0.001288901 -0.000569656 15 1 0.000002978 -0.000267980 0.000288428 16 1 -0.000009698 -0.000007996 -0.000063292 17 8 -0.000029400 -0.001096127 -0.000521362 18 16 -0.000019092 0.001125890 0.001849034 19 8 0.000184633 -0.000104512 -0.001393467 ------------------------------------------------------------------- Cartesian Forces: Max 0.003396326 RMS 0.000988332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt257 Step number 1 out of a maximum of 20 Point Number: 153 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23912 NET REACTION COORDINATE UP TO THIS POINT = 37.88224 # OF POINTS ALONG THE PATH = 257 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.160800 -1.238127 1.023039 2 6 0 -1.061735 -0.256830 1.055314 3 6 0 -1.227327 0.973935 0.237822 4 6 0 -2.492458 1.126572 -0.501165 5 6 0 -3.456373 0.183220 -0.475086 6 6 0 -3.281753 -1.035882 0.304246 7 1 0 -2.023363 -2.138286 1.621491 8 1 0 -2.608591 2.045133 -1.080738 9 1 0 -4.386572 0.294838 -1.028979 10 1 0 -4.091543 -1.760904 0.283027 11 6 0 0.031758 -0.489635 1.800823 12 1 0 0.867864 0.194920 1.862784 13 1 0 0.161523 -1.373487 2.407743 14 6 0 -0.275388 1.919103 0.146383 15 1 0 -0.383421 2.817966 -0.440612 16 1 0 0.684498 1.857404 0.649768 17 8 0 2.647217 0.670210 0.218425 18 16 0 2.843743 -0.453666 -0.605047 19 8 0 2.857053 -0.772516 -1.972723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473747 0.000000 3 C 2.526095 1.486774 0.000000 4 C 2.832843 2.526538 1.473077 0.000000 5 C 2.437851 2.875771 2.470246 1.348972 0.000000 6 C 1.346886 2.469717 2.874794 2.438828 1.457415 7 H 1.089642 2.187501 3.497733 3.922374 3.440718 8 H 3.925072 3.500645 2.189511 1.092312 2.133604 9 H 3.393350 3.962721 3.470848 2.134957 1.088360 10 H 2.132764 3.469640 3.960445 3.392573 2.181237 11 C 2.443869 1.343767 2.484010 3.779277 4.218951 12 H 3.454215 2.139962 2.763547 4.212837 4.915770 13 H 2.707195 2.138304 3.485376 4.664295 4.880902 14 C 3.780398 2.485796 1.344579 2.441889 3.676708 15 H 4.664037 3.486012 2.138434 2.704166 4.047976 16 H 4.221062 2.771964 2.145994 3.457138 4.605974 17 O 5.235091 3.913580 3.886478 5.209830 6.162136 18 S 5.320855 4.248329 4.395689 5.566236 6.333559 19 O 5.862613 4.979140 4.961730 5.864237 6.558634 6 7 8 9 10 6 C 0.000000 7 H 2.129313 0.000000 8 H 3.444412 5.014532 0.000000 9 H 2.183788 4.304630 2.495481 0.000000 10 H 1.087138 2.492242 4.306381 2.456517 0.000000 11 C 3.676613 2.640783 4.658314 5.305169 4.573996 12 H 4.600351 3.723072 4.916640 5.998448 5.560270 13 H 4.049052 2.444757 5.615157 5.939657 4.770018 14 C 4.218422 4.657657 2.639233 4.574008 5.303222 15 H 4.879271 5.613031 2.440987 4.768392 5.936318 16 H 4.921548 4.923647 3.724826 5.565568 6.003101 17 O 6.170153 5.627660 5.585853 7.153398 7.164173 18 S 6.219926 5.611073 6.016496 7.281307 7.113068 19 O 6.552776 6.213063 6.213537 7.382411 7.372130 11 12 13 14 15 11 C 0.000000 12 H 1.082372 0.000000 13 H 1.079993 1.804383 0.000000 14 C 2.938287 2.688097 4.018182 0.000000 15 H 4.017043 3.708331 5.096898 1.078976 0.000000 16 H 2.694363 2.066128 3.715190 1.085626 1.803346 17 O 3.269534 2.468990 3.892105 3.179078 3.772526 18 S 3.700914 3.227220 4.137303 3.990445 4.598392 19 O 4.722496 4.427631 5.178371 4.641940 5.073421 16 17 18 19 16 H 0.000000 17 O 2.334042 0.000000 18 S 3.402638 1.407064 0.000000 19 O 4.302782 2.631848 1.404414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7455506 0.4426916 0.4303524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.5260596642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000058 -0.000077 -0.000124 Rot= 1.000000 0.000141 -0.000007 0.000025 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) = -0.148270065711E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145626 0.000290703 0.000421258 2 6 0.000130896 -0.000308305 0.000308687 3 6 0.001107664 0.001272721 -0.000942966 4 6 -0.001878061 -0.001178565 -0.000298610 5 6 0.001949965 0.002185047 -0.000735139 6 6 0.000395548 0.000596287 0.000479803 7 1 0.000159158 -0.000139569 -0.000225690 8 1 0.000054512 -0.001011575 0.000760812 9 1 -0.000040344 0.000037837 0.000138770 10 1 -0.000572718 -0.000647731 -0.000042718 11 6 -0.000770477 -0.001015468 0.000385508 12 1 0.000399550 0.000439834 0.000152223 13 1 -0.000089655 0.000669011 -0.000475874 14 6 -0.001240663 -0.001177856 0.000449005 15 1 0.000039593 0.000113489 -0.000127004 16 1 0.000016044 -0.000054195 -0.000145763 17 8 -0.000150090 -0.000088336 0.000222288 18 16 0.000163641 -0.000253978 -0.000617768 19 8 0.000179812 0.000270648 0.000293178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185047 RMS 0.000704908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt258 Step number 1 out of a maximum of 20 Point Number: 154 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23320 NET REACTION COORDINATE UP TO THIS POINT = 38.11544 # OF POINTS ALONG THE PATH = 258 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.168593 -1.233626 1.033401 2 6 0 -1.064979 -0.257442 1.057837 3 6 0 -1.226213 0.970532 0.232240 4 6 0 -2.492627 1.122241 -0.505879 5 6 0 -3.456712 0.183885 -0.477450 6 6 0 -3.288767 -1.030756 0.313678 7 1 0 -2.035542 -2.130704 1.637156 8 1 0 -2.605173 2.036276 -1.087214 9 1 0 -4.388033 0.294708 -1.029949 10 1 0 -4.106053 -1.752517 0.301550 11 6 0 0.027706 -0.492364 1.802686 12 1 0 0.870755 0.189664 1.855329 13 1 0 0.155716 -1.373073 2.410807 14 6 0 -0.275205 1.912988 0.141638 15 1 0 -0.378878 2.810395 -0.450774 16 1 0 0.684651 1.851181 0.646096 17 8 0 2.645974 0.661932 0.226059 18 16 0 2.847560 -0.453464 -0.608404 19 8 0 2.868105 -0.758733 -1.979266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473600 0.000000 3 C 2.527500 1.488465 0.000000 4 C 2.832753 2.527234 1.473649 0.000000 5 C 2.439520 2.876154 2.469332 1.345652 0.000000 6 C 1.346829 2.469215 2.875051 2.437398 1.459261 7 H 1.089482 2.187856 3.499495 3.922139 3.442180 8 H 3.921718 3.497798 2.185933 1.089072 2.127977 9 H 3.393985 3.963131 3.470874 2.133547 1.088529 10 H 2.135089 3.472082 3.963998 3.394012 2.185896 11 C 2.442335 1.343112 2.485695 3.780013 4.218709 12 H 3.455280 2.140786 2.764317 4.213947 4.916184 13 H 2.705385 2.136647 3.485451 4.663408 4.880142 14 C 3.779067 2.484740 1.341957 2.441623 3.673562 15 H 4.664758 3.486870 2.137658 2.705705 4.046274 16 H 4.219839 2.770745 2.144346 3.457383 4.603598 17 O 5.236889 3.912580 3.884469 5.210839 6.161675 18 S 5.335351 4.257082 4.396597 5.568748 6.337761 19 O 5.888125 4.994441 4.964328 5.869104 6.568660 6 7 8 9 10 6 C 0.000000 7 H 2.128861 0.000000 8 H 3.440420 5.011027 0.000000 9 H 2.184165 4.304682 2.492976 0.000000 10 H 1.090432 2.492766 4.305376 2.458360 0.000000 11 C 3.675052 2.639801 4.655921 5.304909 4.574862 12 H 4.600842 3.725355 4.914328 5.999227 5.563715 13 H 4.047172 2.444209 5.610912 5.938515 4.770286 14 C 4.216253 4.656909 2.637050 4.572396 5.304423 15 H 4.879169 5.614129 2.441456 4.768380 5.939528 16 H 4.919768 4.923114 3.723113 5.564517 6.004681 17 O 6.172036 5.630862 5.584627 7.154695 7.171132 18 S 6.232015 5.630307 6.013349 7.286376 7.132201 19 O 6.575611 6.245523 6.210041 7.393408 7.404634 11 12 13 14 15 11 C 0.000000 12 H 1.085664 0.000000 13 H 1.077890 1.806097 0.000000 14 C 2.938802 2.686970 4.016593 0.000000 15 H 4.018906 3.707819 5.096650 1.080296 0.000000 16 H 2.694713 2.063375 3.713461 1.086103 1.803970 17 O 3.267029 2.455394 3.887899 3.178923 3.771435 18 S 3.710316 3.223562 4.148173 3.989275 4.592115 19 O 4.737296 4.426396 5.196846 4.638612 5.061409 16 17 18 19 16 H 0.000000 17 O 2.331852 0.000000 18 S 3.400490 1.407506 0.000000 19 O 4.297865 2.632696 1.404590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7493080 0.4416332 0.4292280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.4802250051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000246 -0.000146 0.000091 Rot= 1.000000 0.000180 -0.000026 0.000025 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) = -0.148515049246E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400278 0.000391343 0.000004358 2 6 -0.000353923 0.000235217 -0.000510584 3 6 -0.001098678 -0.001412822 0.000624409 4 6 0.001201702 0.000226034 -0.000148718 5 6 -0.001016648 -0.001522180 0.000769840 6 6 -0.000696585 0.000184812 -0.000021102 7 1 0.000180443 -0.000126999 -0.000075806 8 1 -0.000096392 0.000577344 -0.000268347 9 1 0.000045123 -0.000008885 -0.000009431 10 1 0.000741806 0.000539089 -0.000213100 11 6 0.000997990 0.000564277 -0.000287212 12 1 -0.000761752 -0.000447486 0.000303830 13 1 0.000031344 0.000013596 0.000245569 14 6 0.001121221 0.001108877 -0.000485302 15 1 0.000040487 -0.000277231 0.000287464 16 1 -0.000132777 0.000037750 -0.000105949 17 8 -0.000095892 -0.000437462 -0.000089841 18 16 0.000125615 -0.000005797 -0.000545141 19 8 0.000167194 0.000360522 0.000525064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522180 RMS 0.000560166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt259 Step number 1 out of a maximum of 20 Point Number: 155 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24443 NET REACTION COORDINATE UP TO THIS POINT = 38.35987 # OF POINTS ALONG THE PATH = 259 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.176550 -1.231290 1.038518 2 6 0 -1.070069 -0.257814 1.059648 3 6 0 -1.227983 0.966321 0.230707 4 6 0 -2.493358 1.120230 -0.507445 5 6 0 -3.462906 0.184985 -0.472314 6 6 0 -3.296958 -1.027602 0.319491 7 1 0 -2.044857 -2.127661 1.644862 8 1 0 -2.603750 2.033635 -1.093615 9 1 0 -4.394117 0.297982 -1.024106 10 1 0 -4.112816 -1.747330 0.306259 11 6 0 0.021919 -0.491269 1.806871 12 1 0 0.860076 0.189197 1.863985 13 1 0 0.147071 -1.369181 2.420587 14 6 0 -0.269959 1.904416 0.130353 15 1 0 -0.371335 2.798862 -0.465583 16 1 0 0.689503 1.840607 0.634500 17 8 0 2.647032 0.654384 0.232504 18 16 0 2.853186 -0.453013 -0.611913 19 8 0 2.880406 -0.745855 -1.984702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473907 0.000000 3 C 2.526229 1.486804 0.000000 4 C 2.831964 2.525973 1.473001 0.000000 5 C 2.437860 2.875526 2.469738 1.347569 0.000000 6 C 1.346775 2.469705 2.874764 2.437782 1.457690 7 H 1.090172 2.188382 3.498548 3.922037 3.441167 8 H 3.922783 3.498493 2.187629 1.090912 2.131120 9 H 3.392741 3.962352 3.470682 2.134459 1.088299 10 H 2.133454 3.470527 3.961296 3.392294 2.182292 11 C 2.443616 1.343607 2.484173 3.778837 4.218532 12 H 3.452575 2.138279 2.762518 4.211416 4.913907 13 H 2.707091 2.137457 3.484382 4.662876 4.880189 14 C 3.780543 2.485760 1.344583 2.442383 3.676215 15 H 4.665110 3.486808 2.139363 2.706019 4.048483 16 H 4.220668 2.771320 2.145735 3.457396 4.605282 17 O 5.241409 3.915752 3.887550 5.214225 6.168342 18 S 5.350503 4.268976 4.402324 5.574186 6.349768 19 O 5.911710 5.011239 4.971765 5.877236 6.587215 6 7 8 9 10 6 C 0.000000 7 H 2.129435 0.000000 8 H 3.442176 5.012784 0.000000 9 H 2.183159 4.304202 2.494541 0.000000 10 H 1.088029 2.492581 4.304953 2.456074 0.000000 11 C 3.676261 2.641134 4.656403 5.304594 4.574446 12 H 4.598586 3.722161 4.914004 5.996619 5.559343 13 H 4.048780 2.445729 5.612111 5.938664 4.770746 14 C 4.218438 4.658502 2.638442 4.574066 5.304124 15 H 4.880311 5.614738 2.442064 4.769604 5.938205 16 H 4.921150 4.923891 3.724131 5.565416 6.003607 17 O 6.177998 5.634568 5.588527 7.161275 7.174204 18 S 6.246755 5.646974 6.016112 7.297760 7.144472 19 O 6.599131 6.272268 6.212533 7.411547 7.426750 11 12 13 14 15 11 C 0.000000 12 H 1.081112 0.000000 13 H 1.078443 1.801867 0.000000 14 C 2.938573 2.687831 4.016904 0.000000 15 H 4.017917 3.708585 5.096205 1.079560 0.000000 16 H 2.694024 2.065885 3.713095 1.085727 1.803832 17 O 3.268390 2.464009 3.890029 3.175193 3.767844 18 S 3.723984 3.242683 4.166351 3.982771 4.581882 19 O 4.755187 4.446173 5.221708 4.628412 5.044459 16 17 18 19 16 H 0.000000 17 O 2.323929 0.000000 18 S 3.390540 1.407788 0.000000 19 O 4.283697 2.632705 1.403940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7542852 0.4401217 0.4276348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.3875460591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000293 -0.000125 0.000048 Rot= 1.000000 0.000162 0.000003 0.000026 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) = -0.148818025694E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254086 0.000034893 0.000404226 2 6 -0.000220632 -0.000423472 0.000281220 3 6 0.001239997 0.001243771 -0.000702658 4 6 -0.000709845 -0.000372967 -0.000268793 5 6 0.000646916 0.000874584 -0.000244038 6 6 0.000137289 0.000237552 0.000296726 7 1 0.000154191 0.000132865 -0.000308639 8 1 -0.000015128 -0.000321844 0.000289858 9 1 -0.000045573 0.000068592 -0.000019093 10 1 -0.000238045 -0.000304332 -0.000013201 11 6 -0.001187014 -0.000667399 0.000162624 12 1 0.001098191 0.000821212 0.000085003 13 1 -0.000039124 -0.000016131 -0.000053841 14 6 -0.001264353 -0.001047171 0.000236099 15 1 -0.000004773 -0.000164857 0.000079435 16 1 -0.000008256 -0.000007001 -0.000133963 17 8 -0.000024941 -0.000683893 -0.000316690 18 16 0.000057088 0.000363689 0.000309102 19 8 0.000169927 0.000231910 -0.000083378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264353 RMS 0.000498808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt260 Step number 1 out of a maximum of 20 Point Number: 156 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24885 NET REACTION COORDINATE UP TO THIS POINT = 38.60872 # OF POINTS ALONG THE PATH = 260 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180172 -1.231697 1.040169 2 6 0 -1.074678 -0.258095 1.064452 3 6 0 -1.226208 0.962456 0.225702 4 6 0 -2.494994 1.120275 -0.507077 5 6 0 -3.466208 0.187891 -0.469487 6 6 0 -3.301043 -1.026223 0.322326 7 1 0 -2.047003 -2.129682 1.639556 8 1 0 -2.605101 2.034388 -1.090045 9 1 0 -4.399888 0.304322 -1.016755 10 1 0 -4.118649 -1.746759 0.308770 11 6 0 0.010488 -0.487524 1.821750 12 1 0 0.855375 0.194614 1.876598 13 1 0 0.127992 -1.362220 2.444372 14 6 0 -0.266001 1.893717 0.120022 15 1 0 -0.363152 2.784982 -0.482570 16 1 0 0.696046 1.827522 0.620146 17 8 0 2.649418 0.647731 0.236470 18 16 0 2.856835 -0.452649 -0.615488 19 8 0 2.889466 -0.733981 -1.991376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473297 0.000000 3 C 2.527392 1.488694 0.000000 4 C 2.832817 2.527232 1.473665 0.000000 5 C 2.438889 2.875984 2.469987 1.346851 0.000000 6 C 1.346800 2.469305 2.875607 2.438253 1.458876 7 H 1.087831 2.186091 3.497714 3.920580 3.439963 8 H 3.922459 3.498504 2.186681 1.089761 2.129823 9 H 3.393734 3.962923 3.471179 2.134051 1.088494 10 H 2.134931 3.471733 3.963957 3.394370 2.185002 11 C 2.442059 1.343028 2.485806 3.779668 4.218218 12 H 3.456663 2.142343 2.765507 4.214704 4.917341 13 H 2.704892 2.137683 3.487187 4.664107 4.879722 14 C 3.778747 2.485197 1.341795 2.441285 3.674055 15 H 4.664118 3.487100 2.137315 2.704921 4.046480 16 H 4.219936 2.771763 2.144524 3.457392 4.604350 17 O 5.244342 3.921093 3.888399 5.219304 6.173387 18 S 5.359063 4.279819 4.402428 5.579240 6.357081 19 O 5.927833 5.027821 4.973139 5.885050 6.600044 6 7 8 9 10 6 C 0.000000 7 H 2.127283 0.000000 8 H 3.441869 5.010157 0.000000 9 H 2.184250 4.303073 2.493944 0.000000 10 H 1.089879 2.491855 4.306342 2.458261 0.000000 11 C 3.674875 2.638777 4.656168 5.304295 4.574336 12 H 4.602392 3.725901 4.915347 6.000110 5.564884 13 H 4.046511 2.442811 5.612384 5.937884 4.768923 14 C 4.216450 4.654964 2.637317 4.572467 5.303922 15 H 4.878969 5.611835 2.441056 4.768046 5.938573 16 H 4.920291 4.921684 3.723589 5.564901 6.004475 17 O 6.182029 5.633742 5.593964 7.168070 7.179522 18 S 6.255233 5.652017 6.020242 7.307124 7.154464 19 O 6.615211 6.284932 6.218242 7.427155 7.445137 11 12 13 14 15 11 C 0.000000 12 H 1.087270 0.000000 13 H 1.080074 1.809748 0.000000 14 C 2.939836 2.688866 4.019822 0.000000 15 H 4.019800 3.709513 5.099755 1.080235 0.000000 16 H 2.696902 2.066506 3.718191 1.086296 1.804054 17 O 3.281138 2.472635 3.907983 3.172651 3.763036 18 S 3.747404 3.261179 4.199602 3.974735 4.568177 19 O 4.784264 4.467778 5.262726 4.617333 5.023855 16 17 18 19 16 H 0.000000 17 O 2.314039 0.000000 18 S 3.375646 1.407015 0.000000 19 O 4.265259 2.632498 1.404735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7553051 0.4390113 0.4264572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.2808132693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000256 -0.000113 0.000146 Rot= 1.000000 0.000133 0.000006 0.000023 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) = -0.148997079021E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440524 0.000649067 -0.000441021 2 6 -0.000096564 0.000596495 -0.000639818 3 6 -0.001331943 -0.001557249 0.000687576 4 6 0.000102524 -0.000473037 -0.000001317 5 6 -0.000014273 -0.000213743 0.000490268 6 6 -0.000483690 0.000289925 -0.000290094 7 1 0.000207649 -0.000781238 0.000544885 8 1 -0.000063232 0.000141381 -0.000119447 9 1 0.000057849 -0.000029216 0.000005510 10 1 0.000498610 0.000388856 -0.000074668 11 6 0.001483982 0.000441838 0.000632085 12 1 -0.001368420 -0.001109870 0.000125839 13 1 0.000116977 0.000839109 -0.000536101 14 6 0.001361745 0.001075351 -0.000593487 15 1 0.000029420 -0.000208649 0.000336225 16 1 -0.000232904 0.000075798 -0.000072217 17 8 -0.000164820 -0.000078758 0.000181386 18 16 0.000182701 -0.000427156 -0.000932105 19 8 0.000154913 0.000381096 0.000696501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557249 RMS 0.000605391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt261 Step number 1 out of a maximum of 20 Point Number: 157 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25158 NET REACTION COORDINATE UP TO THIS POINT = 38.86030 # OF POINTS ALONG THE PATH = 261 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183501 -1.232967 1.039539 2 6 0 -1.078772 -0.257463 1.067195 3 6 0 -1.228412 0.959040 0.226321 4 6 0 -2.498479 1.121241 -0.502222 5 6 0 -3.470615 0.190688 -0.464963 6 6 0 -3.303639 -1.025832 0.320633 7 1 0 -2.050584 -2.134790 1.642514 8 1 0 -2.610142 2.037606 -1.081410 9 1 0 -4.406562 0.310701 -1.007563 10 1 0 -4.117449 -1.747592 0.300763 11 6 0 0.001845 -0.481240 1.834613 12 1 0 0.834554 0.202380 1.903300 13 1 0 0.119575 -1.351638 2.456794 14 6 0 -0.258721 1.883199 0.106552 15 1 0 -0.352666 2.770840 -0.500356 16 1 0 0.704744 1.812199 0.602491 17 8 0 2.649983 0.642430 0.240099 18 16 0 2.860726 -0.452601 -0.619038 19 8 0 2.898760 -0.725203 -1.996307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474042 0.000000 3 C 2.525552 1.486385 0.000000 4 C 2.831702 2.525759 1.473144 0.000000 5 C 2.438643 2.875631 2.468949 1.346242 0.000000 6 C 1.347011 2.469368 2.873182 2.436246 1.457725 7 H 1.092945 2.190837 3.500479 3.924568 3.444675 8 H 3.921364 3.496989 2.186925 1.089794 2.128738 9 H 3.393455 3.962526 3.470367 2.133805 1.088492 10 H 2.133257 3.470081 3.959537 3.390583 2.182123 11 C 2.443967 1.344151 2.484863 3.778937 4.218710 12 H 3.451806 2.138071 2.764168 4.211882 4.913582 13 H 2.706816 2.136408 3.483003 4.661020 4.879026 14 C 3.779647 2.485508 1.344885 2.442887 3.675253 15 H 4.664087 3.486412 2.139535 2.706601 4.047226 16 H 4.219717 2.771350 2.146271 3.458099 4.604604 17 O 5.245835 3.923966 3.891321 5.223692 6.177613 18 S 5.366943 4.289651 4.407768 5.586743 6.365802 19 O 5.941681 5.042280 4.980994 5.896765 6.614591 6 7 8 9 10 6 C 0.000000 7 H 2.132440 0.000000 8 H 3.439668 5.014155 0.000000 9 H 2.183315 4.307431 2.492945 0.000000 10 H 1.087943 2.494423 4.302336 2.455987 0.000000 11 C 3.676267 2.642649 4.655132 5.304638 4.574377 12 H 4.597606 3.722149 4.913500 5.996178 5.558134 13 H 4.048176 2.446624 5.608673 5.937259 4.770495 14 C 4.216612 4.659848 2.638991 4.573683 5.301900 15 H 4.878215 5.616050 2.443656 4.769026 5.935622 16 H 4.919451 4.924652 3.724889 5.565269 6.001392 17 O 6.183462 5.636936 5.600162 7.173669 7.177327 18 S 6.261866 5.662626 6.028708 7.317585 7.156673 19 O 6.627846 6.302694 6.230422 7.444357 7.453121 11 12 13 14 15 11 C 0.000000 12 H 1.079564 0.000000 13 H 1.076365 1.797921 0.000000 14 C 2.940181 2.692342 4.016331 0.000000 15 H 4.019177 3.712687 5.095348 1.079384 0.000000 16 H 2.696675 2.073758 3.713586 1.085938 1.803713 17 O 3.289034 2.501133 3.910627 3.165107 3.754238 18 S 3.767548 3.300994 4.216979 3.964012 4.553081 19 O 4.809114 4.508691 5.286435 4.603853 5.003195 16 17 18 19 16 H 0.000000 17 O 2.298617 0.000000 18 S 3.357039 1.407701 0.000000 19 O 4.243332 2.633215 1.404503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7572842 0.4378983 0.4253613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.2044534675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000255 -0.000093 0.000182 Rot= 1.000000 0.000112 0.000012 0.000013 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) = -0.149061146336E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304591 -0.000771781 0.000717520 2 6 0.000010443 -0.000781855 0.000904157 3 6 0.001699343 0.001686268 -0.000772786 4 6 0.000409563 0.000494642 -0.000031941 5 6 -0.000549813 -0.000199120 0.000089835 6 6 0.000482399 -0.000341626 0.000402879 7 1 -0.000083230 0.001350612 -0.001111940 8 1 0.000061649 0.000210476 -0.000114224 9 1 0.000042022 -0.000023296 -0.000088289 10 1 -0.000346072 -0.000268253 0.000099776 11 6 -0.002295636 -0.000017189 -0.000604539 12 1 0.001713464 0.001268092 -0.000158840 13 1 0.000046812 -0.000990062 0.000481546 14 6 -0.001473069 -0.001461627 0.000138187 15 1 -0.000084253 -0.000055264 0.000143954 16 1 -0.000131395 0.000042409 -0.000072996 17 8 -0.000009911 -0.000636470 -0.000340830 18 16 0.000060553 0.000119765 -0.000173486 19 8 0.000142541 0.000374279 0.000492016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295636 RMS 0.000729673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt262 Step number 1 out of a maximum of 20 Point Number: 158 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24674 NET REACTION COORDINATE UP TO THIS POINT = 39.10704 # OF POINTS ALONG THE PATH = 262 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184670 -1.235621 1.035084 2 6 0 -1.082811 -0.258234 1.070352 3 6 0 -1.226276 0.955778 0.221487 4 6 0 -2.499967 1.123228 -0.499757 5 6 0 -3.475839 0.194329 -0.457534 6 6 0 -3.307252 -1.026420 0.321938 7 1 0 -2.046217 -2.139306 1.619987 8 1 0 -2.611461 2.042533 -1.077021 9 1 0 -4.414404 0.318448 -0.994243 10 1 0 -4.123423 -1.749523 0.301758 11 6 0 -0.010226 -0.475598 1.848643 12 1 0 0.827655 0.212681 1.916997 13 1 0 0.100341 -1.343401 2.482998 14 6 0 -0.254621 1.872806 0.096221 15 1 0 -0.345434 2.758004 -0.514489 16 1 0 0.711945 1.798445 0.585321 17 8 0 2.653332 0.638287 0.241881 18 16 0 2.864832 -0.451875 -0.622110 19 8 0 2.904649 -0.717597 -1.998826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473303 0.000000 3 C 2.526398 1.488280 0.000000 4 C 2.831839 2.526264 1.473269 0.000000 5 C 2.437166 2.875035 2.470103 1.347947 0.000000 6 C 1.346303 2.469488 2.875702 2.438827 1.458158 7 H 1.085325 2.183732 3.493945 3.917057 3.435952 8 H 3.922937 3.498787 2.187670 1.091232 2.132316 9 H 3.391904 3.961645 3.471073 2.134773 1.088287 10 H 2.135562 3.472751 3.964663 3.395693 2.185051 11 C 2.442891 1.342915 2.485005 3.777570 4.216363 12 H 3.456798 2.142066 2.765064 4.212228 4.915159 13 H 2.707277 2.138459 3.487200 4.662905 4.878565 14 C 3.777416 2.485188 1.341919 2.441032 3.674258 15 H 4.661867 3.486135 2.136718 2.704575 4.046617 16 H 4.218793 2.772423 2.144566 3.456832 4.604157 17 O 5.248521 3.930506 3.892631 5.228928 6.184902 18 S 5.371967 4.299513 4.407983 5.592584 6.375639 19 O 5.947615 5.052792 4.979409 5.903026 6.627052 6 7 8 9 10 6 C 0.000000 7 H 2.124537 0.000000 8 H 3.443790 5.008107 0.000000 9 H 2.183298 4.299194 2.495982 0.000000 10 H 1.090605 2.490873 4.308915 2.457802 0.000000 11 C 3.674862 2.639217 4.654774 5.301820 4.575382 12 H 4.601852 3.725479 4.913250 5.997140 5.565286 13 H 4.047511 2.446623 5.611787 5.935981 4.771051 14 C 4.216043 4.650669 2.638182 4.572629 5.303880 15 H 4.877894 5.606452 2.441971 4.768450 5.937782 16 H 4.919672 4.917710 3.723975 5.564608 6.004104 17 O 6.189202 5.630272 5.606199 7.182145 7.185376 18 S 6.270243 5.656220 6.034800 7.329336 7.167505 19 O 6.638451 6.295089 6.236627 7.459967 7.466683 11 12 13 14 15 11 C 0.000000 12 H 1.086483 0.000000 13 H 1.080608 1.808517 0.000000 14 C 2.940359 2.691201 4.020782 0.000000 15 H 4.019072 3.710382 5.099526 1.079255 0.000000 16 H 2.699775 2.073981 3.721079 1.085816 1.802328 17 O 3.304084 2.514011 3.932869 3.162506 3.749386 18 S 3.790929 3.322467 4.251932 3.956151 4.541004 19 O 4.833020 4.529127 5.323770 4.591339 4.984586 16 17 18 19 16 H 0.000000 17 O 2.287554 0.000000 18 S 3.340173 1.407006 0.000000 19 O 4.220928 2.631036 1.402691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7594054 0.4369402 0.4243114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.1342176463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000238 -0.000032 0.000055 Rot= 1.000000 0.000074 0.000008 0.000023 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) = -0.149115507862E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142869 0.000959154 -0.000716810 2 6 -0.000092436 0.000640875 -0.000614000 3 6 -0.001121186 -0.001202639 0.000534141 4 6 -0.001185293 -0.000669865 -0.000154834 5 6 0.000808691 0.001094300 -0.000035283 6 6 -0.001116080 0.000115432 -0.000498884 7 1 0.000328118 -0.001819311 0.001430614 8 1 -0.000032323 -0.000599992 0.000257539 9 1 0.000014834 0.000051333 -0.000087339 10 1 0.000774021 0.000609556 -0.000015888 11 6 0.001179701 0.000265095 0.001281109 12 1 -0.001013791 -0.001012303 -0.000157011 13 1 0.000101566 0.000861510 -0.000881331 14 6 0.001162142 0.000562132 -0.000667403 15 1 -0.000090219 0.000243613 0.000116112 16 1 -0.000040016 0.000086194 0.000200320 17 8 -0.000120631 -0.000149452 0.000186475 18 16 0.000085884 0.000033516 0.001108802 19 8 0.000214151 -0.000069148 -0.001286327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001819311 RMS 0.000717170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt263 Step number 1 out of a maximum of 20 Point Number: 159 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24047 NET REACTION COORDINATE UP TO THIS POINT = 39.34751 # OF POINTS ALONG THE PATH = 263 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184755 -1.237773 1.034389 2 6 0 -1.086107 -0.256773 1.074098 3 6 0 -1.228464 0.953746 0.222105 4 6 0 -2.504612 1.125084 -0.494504 5 6 0 -3.478268 0.197011 -0.455619 6 6 0 -3.306615 -1.026846 0.318678 7 1 0 -2.046526 -2.146669 1.625648 8 1 0 -2.619114 2.046129 -1.064054 9 1 0 -4.419259 0.324239 -0.988307 10 1 0 -4.116494 -1.751581 0.290557 11 6 0 -0.019019 -0.467854 1.863439 12 1 0 0.812209 0.222518 1.939921 13 1 0 0.090450 -1.332627 2.496558 14 6 0 -0.249879 1.864405 0.084695 15 1 0 -0.338909 2.747165 -0.530113 16 1 0 0.718480 1.786055 0.570077 17 8 0 2.653151 0.632581 0.244905 18 16 0 2.866986 -0.453407 -0.624299 19 8 0 2.913717 -0.709213 -2.006809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473420 0.000000 3 C 2.525283 1.487115 0.000000 4 C 2.832475 2.526301 1.473581 0.000000 5 C 2.439652 2.875480 2.468517 1.345674 0.000000 6 C 1.347331 2.468669 2.872417 2.436242 1.458364 7 H 1.093063 2.190507 3.500247 3.925462 3.445924 8 H 3.921242 3.496450 2.186644 1.088955 2.127810 9 H 3.394730 3.962448 3.470238 2.133323 1.088764 10 H 2.132815 3.468665 3.957802 3.389644 2.181999 11 C 2.443463 1.343984 2.485494 3.778296 4.217402 12 H 3.454596 2.140788 2.765851 4.212168 4.914007 13 H 2.706195 2.136619 3.484275 4.660595 4.877590 14 C 3.777456 2.485476 1.343805 2.442517 3.673506 15 H 4.662032 3.486465 2.138572 2.706046 4.045295 16 H 4.217570 2.771952 2.145790 3.458112 4.603239 17 O 5.246603 3.931992 3.894945 5.233718 6.186659 18 S 5.374622 4.306989 4.412390 5.600227 6.380733 19 O 5.960091 5.069051 4.989104 5.916925 6.639647 6 7 8 9 10 6 C 0.000000 7 H 2.133073 0.000000 8 H 3.439154 5.014171 0.000000 9 H 2.184403 4.309062 2.492221 0.000000 10 H 1.087169 2.494660 4.301130 2.456866 0.000000 11 C 3.675193 2.643056 4.653044 5.303016 4.572878 12 H 4.599353 3.726148 4.911558 5.996093 5.559639 13 H 4.046815 2.447001 5.606754 5.935231 4.768683 14 C 4.213991 4.657380 2.639304 4.572437 5.297967 15 H 4.875539 5.613632 2.444562 4.767575 5.931472 16 H 4.917011 4.921972 3.725260 5.564336 5.997497 17 O 6.186917 5.631842 5.613223 7.185741 7.177354 18 S 6.271474 5.663214 6.044697 7.336661 7.161788 19 O 6.648407 6.313877 6.252433 7.475153 7.469156 11 12 13 14 15 11 C 0.000000 12 H 1.083238 0.000000 13 H 1.077337 1.802570 0.000000 14 C 2.942220 2.695494 4.019194 0.000000 15 H 4.020916 3.714832 5.098018 1.079435 0.000000 16 H 2.701258 2.080842 3.719130 1.086026 1.803391 17 O 3.312265 2.535803 3.936930 3.157632 3.744935 18 S 3.810259 3.354729 4.268715 3.948388 4.531036 19 O 4.861894 4.567399 5.351616 4.583256 4.970589 16 17 18 19 16 H 0.000000 17 O 2.275784 0.000000 18 S 3.325327 1.407341 0.000000 19 O 4.205446 2.634108 1.406754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7578928 0.4360897 0.4234747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.0228723054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000191 -0.000036 0.000208 Rot= 1.000000 0.000099 0.000010 -0.000005 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) = -0.149230744104E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322069 -0.000875808 0.000476470 2 6 0.000351650 -0.000201978 0.000671710 3 6 0.000782994 0.000749699 -0.000313366 4 6 0.000967268 0.000566115 0.000364567 5 6 -0.001042923 -0.000856902 0.000367162 6 6 0.001005588 -0.000109517 0.000204514 7 1 -0.000201155 0.001460688 -0.001063312 8 1 0.000081810 0.000530374 -0.000411795 9 1 0.000146742 -0.000152273 -0.000024872 10 1 -0.000652501 -0.000465646 0.000130150 11 6 -0.000845394 0.000719144 -0.000420306 12 1 0.000196813 0.000033203 -0.000217719 13 1 0.000170855 -0.000510433 0.000153298 14 6 -0.000565822 -0.000819561 -0.000204814 15 1 -0.000097938 0.000027234 0.000204684 16 1 -0.000179089 0.000112970 0.000058012 17 8 -0.000049972 -0.000312396 -0.000134723 18 16 0.000194992 -0.000694492 -0.002488486 19 8 0.000058153 0.000799578 0.002648828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648828 RMS 0.000716938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt264 Step number 1 out of a maximum of 20 Point Number: 160 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23649 NET REACTION COORDINATE UP TO THIS POINT = 39.58400 # OF POINTS ALONG THE PATH = 264 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188325 -1.239064 1.031543 2 6 0 -1.090944 -0.256828 1.075755 3 6 0 -1.229754 0.951225 0.219322 4 6 0 -2.508128 1.126301 -0.491283 5 6 0 -3.485297 0.199730 -0.447629 6 6 0 -3.311910 -1.026561 0.320740 7 1 0 -2.045999 -2.147997 1.611855 8 1 0 -2.621883 2.048799 -1.062716 9 1 0 -4.427750 0.328774 -0.976243 10 1 0 -4.125697 -1.751506 0.295538 11 6 0 -0.029605 -0.462521 1.872749 12 1 0 0.798875 0.229843 1.953006 13 1 0 0.078380 -1.324824 2.510824 14 6 0 -0.247748 1.855778 0.074493 15 1 0 -0.335693 2.737008 -0.541377 16 1 0 0.722396 1.774639 0.554126 17 8 0 2.657766 0.626443 0.247761 18 16 0 2.874535 -0.453026 -0.628748 19 8 0 2.921922 -0.701598 -2.007376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473427 0.000000 3 C 2.525060 1.487326 0.000000 4 C 2.831293 2.525284 1.473041 0.000000 5 C 2.437256 2.874382 2.469219 1.347330 0.000000 6 C 1.346418 2.468851 2.873552 2.437265 1.457479 7 H 1.087740 2.185418 3.494364 3.918900 3.438732 8 H 3.922236 3.497535 2.187764 1.091091 2.131401 9 H 3.391806 3.960795 3.470447 2.134522 1.088257 10 H 2.134880 3.471675 3.961951 3.393728 2.183972 11 C 2.443505 1.343112 2.484523 3.775721 4.214799 12 H 3.454005 2.139588 2.764307 4.208854 4.911017 13 H 2.708058 2.137138 3.484623 4.659472 4.876115 14 C 3.776219 2.485279 1.342954 2.441630 3.673803 15 H 4.659986 3.485480 2.137060 2.704877 4.045562 16 H 4.216945 2.772572 2.144992 3.456805 4.603100 17 O 5.251574 3.939362 3.901167 5.242375 6.197005 18 S 5.385812 4.320746 4.419992 5.611259 6.395807 19 O 5.969800 5.080020 4.992636 5.926650 6.655648 6 7 8 9 10 6 C 0.000000 7 H 2.127705 0.000000 8 H 3.442082 5.009798 0.000000 9 H 2.182704 4.301789 2.495419 0.000000 10 H 1.090151 2.492999 4.306812 2.456873 0.000000 11 C 3.674288 2.640973 4.652267 5.299677 4.574609 12 H 4.597978 3.723415 4.909661 5.992320 5.560968 13 H 4.047159 2.449233 5.607401 5.932894 4.771144 14 C 4.213977 4.650527 2.639511 4.572549 5.300929 15 H 4.874994 5.605785 2.443786 4.767979 5.933912 16 H 4.916992 4.916286 3.724721 5.563862 6.000381 17 O 6.194738 5.628825 5.622734 7.196619 7.188345 18 S 6.285107 5.666117 6.054591 7.352233 7.179388 19 O 6.662311 6.314360 6.260259 7.492835 7.488301 11 12 13 14 15 11 C 0.000000 12 H 1.082677 0.000000 13 H 1.078132 1.802017 0.000000 14 C 2.942077 2.695904 4.019739 0.000000 15 H 4.019785 3.714171 5.097633 1.078701 0.000000 16 H 2.703545 2.085452 3.721572 1.085270 1.801619 17 O 3.323912 2.553552 3.947421 3.159636 3.746734 18 S 3.832963 3.382326 4.293650 3.946362 4.526534 19 O 4.880987 4.589067 5.374781 4.573965 4.958348 16 17 18 19 16 H 0.000000 17 O 2.271094 0.000000 18 S 3.315627 1.407306 0.000000 19 O 4.186998 2.630421 1.401659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7621468 0.4345726 0.4218610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.9490298532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000405 -0.000017 0.000052 Rot= 1.000000 0.000094 -0.000002 0.000012 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) = -0.149343944435E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356064 0.000261409 -0.000146657 2 6 -0.000212598 0.000219752 -0.000140775 3 6 0.000042909 0.000026787 -0.000001410 4 6 -0.000807900 0.000018299 -0.000241788 5 6 0.000355913 0.000821460 -0.000347344 6 6 -0.000920224 -0.000532134 0.000108628 7 1 0.000081428 -0.000812584 0.000610984 8 1 0.000024170 -0.000464036 0.000250356 9 1 -0.000030763 0.000079308 -0.000114978 10 1 0.000568081 0.000409301 -0.000023598 11 6 -0.000183737 0.000150594 0.000420572 12 1 0.000466085 0.000202397 -0.000217986 13 1 0.000076254 -0.000279423 -0.000107276 14 6 -0.000065916 -0.000323883 -0.000316052 15 1 -0.000107908 0.000388802 -0.000085543 16 1 0.000176206 0.000048576 0.000305237 17 8 -0.000038697 -0.000410770 -0.000035690 18 16 -0.000035821 0.000462706 0.002400828 19 8 0.000256455 -0.000266562 -0.002317507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400828 RMS 0.000557827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt265 Step number 1 out of a maximum of 20 Point Number: 161 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23444 NET REACTION COORDINATE UP TO THIS POINT = 39.81844 # OF POINTS ALONG THE PATH = 265 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193370 -1.237051 1.037268 2 6 0 -1.095136 -0.256145 1.077987 3 6 0 -1.231832 0.948711 0.216695 4 6 0 -2.511170 1.124914 -0.492642 5 6 0 -3.489251 0.200824 -0.445886 6 6 0 -3.317682 -1.023903 0.326726 7 1 0 -2.053042 -2.146001 1.622665 8 1 0 -2.624030 2.045328 -1.064460 9 1 0 -4.432466 0.330868 -0.973553 10 1 0 -4.130300 -1.746662 0.302080 11 6 0 -0.035151 -0.459448 1.877878 12 1 0 0.796493 0.232435 1.953759 13 1 0 0.070251 -1.319666 2.519970 14 6 0 -0.247625 1.849720 0.066982 15 1 0 -0.334050 2.729542 -0.551597 16 1 0 0.723195 1.767028 0.545935 17 8 0 2.657768 0.617067 0.253638 18 16 0 2.879074 -0.454827 -0.630802 19 8 0 2.936659 -0.688176 -2.016756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473076 0.000000 3 C 2.524966 1.487342 0.000000 4 C 2.832048 2.525737 1.473401 0.000000 5 C 2.438552 2.874508 2.468661 1.346392 0.000000 6 C 1.346989 2.468513 2.872992 2.437056 1.458191 7 H 1.090216 2.187650 3.496910 3.922153 3.442264 8 H 3.921318 3.496337 2.186810 1.089438 2.129187 9 H 3.393423 3.961209 3.470228 2.133814 1.088577 10 H 2.133519 3.469279 3.958970 3.391034 2.182452 11 C 2.443195 1.343400 2.484851 3.776272 4.215049 12 H 3.455232 2.141015 2.764878 4.209754 4.911914 13 H 2.707252 2.137410 3.485116 4.659993 4.876294 14 C 3.775650 2.484969 1.342719 2.441753 3.672878 15 H 4.659981 3.485558 2.137204 2.705209 4.044859 16 H 4.215715 2.771757 2.144801 3.457176 4.602326 17 O 5.252177 3.940347 3.903888 5.247166 6.200680 18 S 5.396668 4.330563 4.425801 5.618665 6.404657 19 O 5.995459 5.100927 5.004400 5.940459 6.674599 6 7 8 9 10 6 C 0.000000 7 H 2.130229 0.000000 8 H 3.440455 5.011377 0.000000 9 H 2.183776 4.305449 2.493607 0.000000 10 H 1.087812 2.493676 4.302960 2.456558 0.000000 11 C 3.674192 2.642248 4.651187 5.300154 4.572778 12 H 4.599137 3.726450 4.908789 5.993402 5.560410 13 H 4.046713 2.448746 5.606289 5.933248 4.769276 14 C 4.213126 4.652469 2.639265 4.571927 5.297584 15 H 4.874614 5.608321 2.444419 4.767462 5.930993 16 H 4.915897 4.917178 3.724881 5.563474 5.996824 17 O 6.197106 5.630320 5.628027 7.201342 7.188005 18 S 6.296070 5.680136 6.059949 7.361618 7.188215 19 O 6.687406 6.345687 6.268985 7.512039 7.512609 11 12 13 14 15 11 C 0.000000 12 H 1.084478 0.000000 13 H 1.078595 1.804727 0.000000 14 C 2.942235 2.695501 4.020349 0.000000 15 H 4.020117 3.713554 5.098438 1.078979 0.000000 16 H 2.703028 2.083823 3.721671 1.085691 1.802436 17 O 3.323981 2.550039 3.947460 3.161579 3.749923 18 S 3.845284 3.389606 4.308688 3.946402 4.524449 19 O 4.904298 4.603566 5.403420 4.574117 4.952275 16 17 18 19 16 H 0.000000 17 O 2.269454 0.000000 18 S 3.311973 1.407184 0.000000 19 O 4.182683 2.633653 1.406640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7640716 0.4332275 0.4202521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.8102363265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000282 -0.000036 0.000106 Rot= 1.000000 0.000160 -0.000013 0.000003 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) = -0.149526865233E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335045 -0.000322850 0.000155256 2 6 0.000171299 0.000179114 0.000238674 3 6 -0.000153160 -0.000111010 0.000008081 4 6 0.000177784 0.000096037 0.000189736 5 6 -0.000458426 -0.000191371 0.000056987 6 6 0.000433806 0.000025325 0.000035701 7 1 -0.000047596 0.000247132 -0.000163093 8 1 0.000014107 0.000276656 -0.000231137 9 1 0.000071203 -0.000047060 -0.000037947 10 1 -0.000328432 -0.000306177 0.000058071 11 6 0.000235992 0.000449465 0.000134455 12 1 -0.000266635 -0.000368553 -0.000164253 13 1 0.000122481 0.000015637 -0.000221484 14 6 0.000260266 -0.000082107 -0.000300961 15 1 -0.000071329 0.000246866 -0.000011785 16 1 0.000002824 0.000112015 0.000200721 17 8 -0.000090144 -0.000182533 -0.000033709 18 16 0.000217165 -0.000749295 -0.002449577 19 8 0.000043839 0.000712711 0.002536265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536265 RMS 0.000526454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt266 Step number 1 out of a maximum of 20 Point Number: 162 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23808 NET REACTION COORDINATE UP TO THIS POINT = 40.05652 # OF POINTS ALONG THE PATH = 266 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203265 -1.231479 1.048219 2 6 0 -1.098526 -0.257556 1.078657 3 6 0 -1.232889 0.945308 0.214169 4 6 0 -2.509517 1.119954 -0.499888 5 6 0 -3.492143 0.200366 -0.446025 6 6 0 -3.326731 -1.017710 0.336951 7 1 0 -2.068127 -2.134478 1.643205 8 1 0 -2.616528 2.035130 -1.084507 9 1 0 -4.433571 0.329280 -0.976808 10 1 0 -4.146570 -1.735009 0.323490 11 6 0 -0.034525 -0.464963 1.871694 12 1 0 0.801773 0.220046 1.939751 13 1 0 0.070605 -1.323455 2.513735 14 6 0 -0.247487 1.846076 0.064669 15 1 0 -0.332133 2.724184 -0.556792 16 1 0 0.721000 1.764921 0.547536 17 8 0 2.655937 0.609342 0.259320 18 16 0 2.885100 -0.453364 -0.634744 19 8 0 2.945584 -0.676882 -2.016811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473058 0.000000 3 C 2.525009 1.487372 0.000000 4 C 2.831901 2.525913 1.473146 0.000000 5 C 2.438063 2.874674 2.468811 1.346885 0.000000 6 C 1.346765 2.468372 2.872750 2.436749 1.457436 7 H 1.089806 2.186704 3.496405 3.921607 3.441540 8 H 3.923014 3.498573 2.188316 1.091227 2.130896 9 H 3.392782 3.961293 3.470200 2.134152 1.088410 10 H 2.134294 3.470406 3.960504 3.392449 2.183141 11 C 2.443172 1.343139 2.484417 3.776499 4.215400 12 H 3.454273 2.140262 2.764686 4.210263 4.912232 13 H 2.706785 2.135991 3.483445 4.659313 4.876001 14 C 3.776742 2.485499 1.343409 2.441875 3.673821 15 H 4.660951 3.486091 2.137789 2.705142 4.045688 16 H 4.216684 2.771854 2.144896 3.456779 4.602779 17 O 5.255742 3.939392 3.903572 5.245859 6.201907 18 S 5.415652 4.340894 4.431114 5.620979 6.413440 19 O 6.017694 5.110047 5.006837 5.940354 6.684405 6 7 8 9 10 6 C 0.000000 7 H 2.130154 0.000000 8 H 3.441622 5.012662 0.000000 9 H 2.182989 4.304637 2.494628 0.000000 10 H 1.089420 2.494223 4.305511 2.456509 0.000000 11 C 3.674178 2.641027 4.653635 5.300603 4.573714 12 H 4.598429 3.723982 4.911766 5.993920 5.560633 13 H 4.046451 2.447398 5.607862 5.933214 4.769813 14 C 4.213923 4.653097 2.639829 4.572597 5.300378 15 H 4.875261 5.608945 2.443714 4.767995 5.933737 16 H 4.916453 4.917828 3.725006 5.563658 5.999412 17 O 6.200454 5.635642 5.624733 7.201914 7.195429 18 S 6.312648 5.705231 6.054981 7.368344 7.211464 19 O 6.708077 6.376332 6.257899 7.519701 7.542897 11 12 13 14 15 11 C 0.000000 12 H 1.083173 0.000000 13 H 1.077162 1.801793 0.000000 14 C 2.941359 2.694597 4.018088 0.000000 15 H 4.019549 3.713379 5.096442 1.079098 0.000000 16 H 2.701221 2.081208 3.718470 1.085226 1.802447 17 O 3.315489 2.532454 3.937262 3.161846 3.750621 18 S 3.847931 3.379609 4.311770 3.948380 4.522553 19 O 4.903716 4.588550 5.404573 4.570950 4.943920 16 17 18 19 16 H 0.000000 17 O 2.272094 0.000000 18 S 3.316912 1.407554 0.000000 19 O 4.181753 2.630407 1.401331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7710309 0.4323107 0.4188606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.8031137411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000210 -0.000153 -0.000055 Rot= 1.000000 0.000173 -0.000022 0.000029 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) = -0.149702078184E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114407 -0.000194695 0.000311809 2 6 -0.000119567 0.000464138 -0.000114769 3 6 0.000446376 0.000406638 -0.000226400 4 6 -0.000270582 0.000303801 -0.000390495 5 6 0.000018554 0.000466134 -0.000342544 6 6 -0.000476354 -0.000603956 0.000510016 7 1 -0.000061987 -0.000006335 -0.000132844 8 1 0.000050119 -0.000427747 0.000410650 9 1 0.000009895 0.000017979 -0.000078590 10 1 0.000315876 0.000119255 -0.000086422 11 6 0.000057280 0.000330067 -0.000103676 12 1 0.000254617 0.000187924 -0.000145983 13 1 0.000135528 -0.000600391 0.000304939 14 6 -0.000540425 -0.000487310 -0.000258850 15 1 -0.000070415 0.000158131 0.000028535 16 1 0.000193490 0.000076174 0.000264115 17 8 -0.000000844 -0.000585124 -0.000202549 18 16 -0.000116922 0.000648378 0.002880480 19 8 0.000289770 -0.000273060 -0.002627421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880480 RMS 0.000598954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt267 Step number 1 out of a maximum of 20 Point Number: 163 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24999 NET REACTION COORDINATE UP TO THIS POINT = 40.30651 # OF POINTS ALONG THE PATH = 267 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.209885 -1.224969 1.059540 2 6 0 -1.098312 -0.257601 1.076678 3 6 0 -1.233288 0.944788 0.211796 4 6 0 -2.507270 1.114693 -0.508417 5 6 0 -3.491691 0.197544 -0.450030 6 6 0 -3.333223 -1.013192 0.347482 7 1 0 -2.080399 -2.121915 1.663814 8 1 0 -2.610383 2.023807 -1.098795 9 1 0 -4.429894 0.322700 -0.987708 10 1 0 -4.156514 -1.725333 0.342510 11 6 0 -0.027089 -0.472344 1.858440 12 1 0 0.816651 0.206394 1.914451 13 1 0 0.078876 -1.332204 2.501495 14 6 0 -0.252443 1.850211 0.069884 15 1 0 -0.338010 2.729090 -0.548932 16 1 0 0.713440 1.773855 0.559348 17 8 0 2.654355 0.605316 0.262822 18 16 0 2.885276 -0.454512 -0.632568 19 8 0 2.953074 -0.669645 -2.022141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473665 0.000000 3 C 2.525917 1.487272 0.000000 4 C 2.832128 2.526040 1.473298 0.000000 5 C 2.438314 2.875110 2.469165 1.346721 0.000000 6 C 1.346761 2.469306 2.874339 2.437757 1.458431 7 H 1.089231 2.187439 3.497230 3.921281 3.440926 8 H 3.920887 3.496264 2.185938 1.088883 2.129046 9 H 3.393368 3.962055 3.470460 2.133883 1.088571 10 H 2.133978 3.470712 3.961298 3.392614 2.183475 11 C 2.443211 1.343423 2.484877 3.777830 4.216782 12 H 3.455371 2.141083 2.765232 4.212333 4.914535 13 H 2.707242 2.137908 3.485568 4.662085 4.878584 14 C 3.777265 2.484351 1.342381 2.441242 3.673465 15 H 4.661082 3.484392 2.136344 2.704369 4.045271 16 H 4.217697 2.770720 2.144270 3.456529 4.602905 17 O 5.257902 3.935670 3.902770 5.243725 6.200671 18 S 5.423790 4.339271 4.430977 5.617595 6.412816 19 O 6.038318 5.117244 5.012234 5.940588 6.690183 6 7 8 9 10 6 C 0.000000 7 H 2.128747 0.000000 8 H 3.440579 5.009980 0.000000 9 H 2.184040 4.304282 2.493336 0.000000 10 H 1.088567 2.492664 4.303944 2.457368 0.000000 11 C 3.675055 2.641031 4.652893 5.302579 4.573858 12 H 4.600460 3.725149 4.911945 5.996856 5.561918 13 H 4.047711 2.447003 5.608655 5.936519 4.770147 14 C 4.215133 4.654011 2.637390 4.571967 5.301001 15 H 4.876427 5.609315 2.442018 4.767258 5.934436 16 H 4.918130 4.919594 3.722864 5.563553 6.000649 17 O 6.203050 5.640786 5.619928 7.199325 7.199043 18 S 6.319996 5.719399 6.046627 7.364909 7.221673 19 O 6.726862 6.405560 6.249744 7.520839 7.566525 11 12 13 14 15 11 C 0.000000 12 H 1.084306 0.000000 13 H 1.078938 1.804499 0.000000 14 C 2.940065 2.692122 4.018740 0.000000 15 H 4.017623 3.710188 5.096372 1.078278 0.000000 16 H 2.698414 2.074582 3.717823 1.085512 1.801751 17 O 3.301136 2.502833 3.924122 3.168038 3.758139 18 S 3.832403 3.347135 4.297508 3.956067 4.531213 19 O 4.896857 4.563825 5.400304 4.582748 4.955096 16 17 18 19 16 H 0.000000 17 O 2.284855 0.000000 18 S 3.332140 1.406515 0.000000 19 O 4.201278 2.633593 1.407760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7736830 0.4320031 0.4182454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.7654228404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000031 -0.000053 -0.000040 Rot= 1.000000 0.000073 -0.000028 0.000005 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) = -0.149866623584E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038367 0.000248768 0.000139424 2 6 -0.000092840 -0.000164938 0.000283148 3 6 -0.000525758 -0.000561514 0.000144424 4 6 -0.000057072 -0.000489718 0.000205814 5 6 -0.000137172 -0.000193268 0.000003946 6 6 -0.000075328 0.000317472 -0.000054398 7 1 0.000124048 -0.000194683 0.000087044 8 1 -0.000095303 0.000525493 -0.000350908 9 1 0.000037060 -0.000013381 0.000059756 10 1 0.000020891 -0.000089336 -0.000075713 11 6 0.000233402 0.000013378 0.000020214 12 1 -0.000188150 -0.000141538 -0.000050924 13 1 -0.000004398 0.000200766 -0.000248700 14 6 0.000549222 0.000191257 -0.000034781 15 1 -0.000038736 0.000505059 -0.000314699 16 1 0.000138376 0.000027581 0.000161325 17 8 -0.000236450 0.000378676 0.000446080 18 16 0.000411233 -0.001397294 -0.004027985 19 8 -0.000024659 0.000837221 0.003606933 ------------------------------------------------------------------- Cartesian Forces: Max 0.004027985 RMS 0.000785429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt268 Step number 1 out of a maximum of 20 Point Number: 164 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24684 NET REACTION COORDINATE UP TO THIS POINT = 40.55334 # OF POINTS ALONG THE PATH = 268 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.218172 -1.218351 1.071850 2 6 0 -1.101143 -0.258545 1.078693 3 6 0 -1.235407 0.943839 0.212664 4 6 0 -2.504974 1.109291 -0.516797 5 6 0 -3.491271 0.194981 -0.455207 6 6 0 -3.339038 -1.007698 0.354890 7 1 0 -2.094842 -2.108452 1.689551 8 1 0 -2.602124 2.012705 -1.122732 9 1 0 -4.425760 0.316103 -1.000255 10 1 0 -4.165101 -1.715122 0.356917 11 6 0 -0.021712 -0.480317 1.847224 12 1 0 0.829796 0.191183 1.890051 13 1 0 0.086930 -1.340838 2.486492 14 6 0 -0.255545 1.853128 0.075502 15 1 0 -0.339961 2.732302 -0.546586 16 1 0 0.706456 1.781185 0.573625 17 8 0 2.651546 0.600920 0.267051 18 16 0 2.890202 -0.453023 -0.636779 19 8 0 2.956484 -0.665661 -2.019333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472763 0.000000 3 C 2.525687 1.487871 0.000000 4 C 2.832662 2.527312 1.473529 0.000000 5 C 2.439302 2.875978 2.468960 1.346306 0.000000 6 C 1.347125 2.468460 2.872975 2.436626 1.458036 7 H 1.090433 2.186948 3.498042 3.923016 3.443226 8 H 3.924708 3.501113 2.189445 1.092132 2.130797 9 H 3.394350 3.962994 3.470385 2.133612 1.088585 10 H 2.132708 3.468490 3.959039 3.390680 2.182221 11 C 2.443427 1.343500 2.484564 3.779158 4.218418 12 H 3.456349 2.142214 2.764992 4.213850 4.916490 13 H 2.707344 2.136533 3.484052 4.662708 4.880149 14 C 3.778704 2.486080 1.343782 2.442138 3.674374 15 H 4.664191 3.487993 2.139366 2.705981 4.046864 16 H 4.218874 2.771824 2.145291 3.457418 4.603852 17 O 5.260381 3.934479 3.902430 5.240473 6.198440 18 S 5.440646 4.348736 4.437728 5.618108 6.416859 19 O 6.052929 5.121313 5.014404 5.935957 6.690347 6 7 8 9 10 6 C 0.000000 7 H 2.130963 0.000000 8 H 3.442273 5.014998 0.000000 9 H 2.183994 4.306588 2.493814 0.000000 10 H 1.087582 2.493311 4.304528 2.456773 0.000000 11 C 3.675574 2.640748 4.657716 5.304532 4.573121 12 H 4.601436 3.725859 4.916592 5.999195 5.561789 13 H 4.048699 2.446319 5.612821 5.938622 4.770215 14 C 4.215485 4.656424 2.639632 4.572788 5.300588 15 H 4.877984 5.613627 2.442774 4.768395 5.935284 16 H 4.918510 4.921568 3.725309 5.564459 6.000267 17 O 6.203424 5.647336 5.614774 7.195516 7.199918 18 S 6.332022 5.744817 6.040001 7.365254 7.235857 19 O 6.737026 6.430658 6.235035 7.516642 7.580561 11 12 13 14 15 11 C 0.000000 12 H 1.085270 0.000000 13 H 1.077480 1.804073 0.000000 14 C 2.939156 2.689352 4.016414 0.000000 15 H 4.019020 3.709827 5.096299 1.080308 0.000000 16 H 2.695676 2.067921 3.713475 1.085702 1.804019 17 O 3.288210 2.474023 3.908145 3.171104 3.762168 18 S 3.827566 3.323424 4.289682 3.965023 4.537442 19 O 4.884083 4.532137 5.384483 4.588002 4.957991 16 17 18 19 16 H 0.000000 17 O 2.295733 0.000000 18 S 3.350450 1.408780 0.000000 19 O 4.215817 2.631495 1.400379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7772123 0.4314840 0.4174832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.7648946020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000018 -0.000090 -0.000202 Rot= 1.000000 0.000110 -0.000006 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) = -0.149912550459E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541448 -0.000042314 0.000426535 2 6 0.000467721 0.000734067 -0.000169069 3 6 0.000525896 0.000617116 -0.000256005 4 6 0.000578470 0.000787778 -0.000767899 5 6 -0.000265070 -0.000295882 -0.000148613 6 6 0.000333127 0.000089977 0.000559020 7 1 -0.000065125 0.000182052 -0.000431213 8 1 0.000093028 -0.000682149 0.000799579 9 1 0.000012375 -0.000023870 0.000102435 10 1 -0.000409102 -0.000447360 -0.000110882 11 6 0.000475468 0.000391353 -0.000560268 12 1 -0.000602651 -0.000229865 0.000034833 13 1 0.000038877 -0.000272391 0.000336971 14 6 -0.000769714 -0.000184953 -0.000116852 15 1 -0.000012159 -0.000464209 0.000319408 16 1 0.000007679 -0.000012644 -0.000036646 17 8 0.000172795 -0.001495260 -0.001052035 18 16 -0.000372819 0.001677993 0.004546232 19 8 0.000332652 -0.000329439 -0.003475532 ------------------------------------------------------------------- Cartesian Forces: Max 0.004546232 RMS 0.000912131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt269 Step number 1 out of a maximum of 20 Point Number: 165 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24305 NET REACTION COORDINATE UP TO THIS POINT = 40.79639 # OF POINTS ALONG THE PATH = 269 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224709 -1.212107 1.081350 2 6 0 -1.100124 -0.258167 1.074943 3 6 0 -1.235263 0.943379 0.209494 4 6 0 -2.502308 1.104233 -0.524576 5 6 0 -3.492027 0.192092 -0.456641 6 6 0 -3.345949 -1.003688 0.365426 7 1 0 -2.106378 -2.096402 1.706751 8 1 0 -2.597092 2.001700 -1.131713 9 1 0 -4.424358 0.309939 -1.005667 10 1 0 -4.180323 -1.706705 0.379989 11 6 0 -0.015079 -0.487317 1.833731 12 1 0 0.837508 0.178485 1.869337 13 1 0 0.093955 -1.348904 2.473924 14 6 0 -0.259735 1.856598 0.079162 15 1 0 -0.345929 2.735781 -0.539243 16 1 0 0.699988 1.788569 0.582247 17 8 0 2.651024 0.596354 0.268382 18 16 0 2.890098 -0.454377 -0.633071 19 8 0 2.964298 -0.656995 -2.024167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474697 0.000000 3 C 2.526906 1.486936 0.000000 4 C 2.832223 2.526008 1.473138 0.000000 5 C 2.437885 2.875706 2.470051 1.347650 0.000000 6 C 1.346538 2.470414 2.875827 2.438681 1.458432 7 H 1.089544 2.188797 3.498698 3.921688 3.440565 8 H 3.919804 3.495318 2.184824 1.087679 2.128688 9 H 3.392745 3.962602 3.471050 2.134625 1.088374 10 H 2.135641 3.474025 3.965526 3.396373 2.186123 11 C 2.444149 1.343723 2.484730 3.779014 4.218598 12 H 3.454250 2.139193 2.763426 4.212149 4.914798 13 H 2.708169 2.138382 3.485545 4.663632 4.880794 14 C 3.779213 2.483962 1.342613 2.441247 3.674966 15 H 4.662826 3.483982 2.136404 2.704096 4.046617 16 H 4.219835 2.769888 2.144408 3.456598 4.604456 17 O 5.263480 3.930886 3.902195 5.238660 6.198885 18 S 5.447443 4.344846 4.436467 5.614186 6.417209 19 O 6.072740 5.126702 5.018640 5.935864 6.697927 6 7 8 9 10 6 C 0.000000 7 H 2.128311 0.000000 8 H 3.440141 5.009203 0.000000 9 H 2.183685 4.303570 2.493359 0.000000 10 H 1.091158 2.492671 4.306290 2.458953 0.000000 11 C 3.676582 2.641744 4.653585 5.304671 4.577066 12 H 4.600064 3.723978 4.911913 5.997513 5.563338 13 H 4.049429 2.447198 5.609715 5.939231 4.773054 14 C 4.217570 4.656752 2.636382 4.573083 5.306472 15 H 4.878747 5.611920 2.440826 4.768211 5.939970 16 H 4.920702 4.922722 3.722072 5.564776 6.006271 17 O 6.207515 5.652674 5.610525 7.194878 7.209983 18 S 6.339323 5.756369 6.032430 7.363713 7.251584 19 O 6.756447 6.457817 6.228499 7.520940 7.611010 11 12 13 14 15 11 C 0.000000 12 H 1.082342 0.000000 13 H 1.078920 1.803140 0.000000 14 C 2.938079 2.687887 4.016868 0.000000 15 H 4.016070 3.706958 5.094833 1.078339 0.000000 16 H 2.693916 2.065885 3.713415 1.085722 1.802469 17 O 3.276090 2.454896 3.897056 3.177506 3.769766 18 S 3.811331 3.297830 4.274577 3.971062 4.545084 19 O 4.877381 4.514491 5.380560 4.597449 4.967246 16 17 18 19 16 H 0.000000 17 O 2.307906 0.000000 18 S 3.362200 1.404924 0.000000 19 O 4.230990 2.631502 1.407731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7816412 0.4311748 0.4168338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.7482493691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000196 -0.000078 0.000085 Rot= 1.000000 0.000066 -0.000040 0.000007 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) = -0.149945663632E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000523960 0.000502784 0.000382680 2 6 -0.000405439 -0.000983349 0.000469068 3 6 -0.000398308 -0.000523265 0.000023198 4 6 -0.000869912 -0.001628661 0.000565955 5 6 0.000722615 0.000124628 -0.000139844 6 6 -0.001094281 0.000058500 0.000157986 7 1 0.000262788 -0.000067478 -0.000055492 8 1 -0.000178220 0.000987953 -0.000696046 9 1 -0.000029176 0.000106628 0.000090332 10 1 0.001075012 0.000719720 -0.000290505 11 6 -0.000839340 -0.000639789 -0.000305953 12 1 0.000694118 0.000540840 0.000134067 13 1 -0.000125212 0.000246557 -0.000161381 14 6 0.000397141 0.000305606 0.000280791 15 1 0.000051219 0.000414512 -0.000374826 16 1 0.000070853 -0.000044462 -0.000051453 17 8 -0.000536116 0.001608263 0.001615167 18 16 0.000691379 -0.002418672 -0.005146738 19 8 -0.000013081 0.000689685 0.003502994 ------------------------------------------------------------------- Cartesian Forces: Max 0.005146738 RMS 0.001068869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt270 Step number 1 out of a maximum of 20 Point Number: 166 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23809 NET REACTION COORDINATE UP TO THIS POINT = 41.03448 # OF POINTS ALONG THE PATH = 270 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231244 -1.205197 1.092676 2 6 0 -1.103104 -0.258785 1.077098 3 6 0 -1.237397 0.942846 0.209849 4 6 0 -2.501595 1.098765 -0.531098 5 6 0 -3.490918 0.189471 -0.461585 6 6 0 -3.351062 -0.998131 0.373073 7 1 0 -2.117611 -2.082609 1.728889 8 1 0 -2.589950 1.991516 -1.156248 9 1 0 -4.420849 0.303766 -1.015724 10 1 0 -4.182915 -1.695683 0.389311 11 6 0 -0.010938 -0.495153 1.822695 12 1 0 0.854281 0.163092 1.842506 13 1 0 0.099847 -1.357937 2.459172 14 6 0 -0.264139 1.860661 0.084476 15 1 0 -0.350255 2.740080 -0.536571 16 1 0 0.692192 1.797627 0.594832 17 8 0 2.647167 0.592616 0.274942 18 16 0 2.895144 -0.453414 -0.638010 19 8 0 2.969011 -0.654607 -2.022221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472630 0.000000 3 C 2.526104 1.487976 0.000000 4 C 2.831602 2.526858 1.473604 0.000000 5 C 2.438771 2.875784 2.469161 1.345514 0.000000 6 C 1.347107 2.468926 2.874302 2.436409 1.458290 7 H 1.089739 2.186410 3.497947 3.921240 3.441874 8 H 3.924960 3.501771 2.189825 1.093446 2.131119 9 H 3.393625 3.962802 3.470565 2.133172 1.088534 10 H 2.131741 3.467415 3.958550 3.388648 2.180984 11 C 2.442713 1.343358 2.484615 3.779456 4.218637 12 H 3.457590 2.143639 2.765629 4.215612 4.918362 13 H 2.706404 2.136669 3.484433 4.663110 4.880459 14 C 3.779611 2.486204 1.343627 2.442463 3.674665 15 H 4.664523 3.487678 2.138741 2.705957 4.046602 16 H 4.220341 2.772093 2.145268 3.457803 4.604410 17 O 5.263052 3.928469 3.900863 5.235994 6.195247 18 S 5.462627 4.354935 4.443680 5.616536 6.420764 19 O 6.086738 5.132697 5.022735 5.935090 6.699159 6 7 8 9 10 6 C 0.000000 7 H 2.129726 0.000000 8 H 3.443269 5.014541 0.000000 9 H 2.183606 4.304950 2.494081 0.000000 10 H 1.085737 2.491920 4.303688 2.455307 0.000000 11 C 3.675706 2.639485 4.659284 5.304923 4.571789 12 H 4.603540 3.726691 4.919186 6.001356 5.562389 13 H 4.048461 2.444500 5.614722 5.939095 4.768695 14 C 4.217235 4.657127 2.639303 4.573030 5.300691 15 H 4.879191 5.613749 2.441430 4.768118 5.934858 16 H 4.920705 4.923140 3.725095 5.564953 6.001011 17 O 6.206356 5.654547 5.606480 7.190696 7.204125 18 S 6.350912 5.777906 6.027645 7.364764 7.259307 19 O 6.767478 6.479486 6.217228 7.519412 7.619014 11 12 13 14 15 11 C 0.000000 12 H 1.087329 0.000000 13 H 1.077855 1.806371 0.000000 14 C 2.938601 2.687615 4.016346 0.000000 15 H 4.018458 3.708340 5.096156 1.080043 0.000000 16 H 2.694231 2.062685 3.712710 1.085820 1.804158 17 O 3.262562 2.419956 3.881283 3.181181 3.775539 18 S 3.808166 3.270804 4.269002 3.982209 4.554262 19 O 4.867125 4.480718 5.367463 4.606301 4.974795 16 17 18 19 16 H 0.000000 17 O 2.318687 0.000000 18 S 3.382319 1.410373 0.000000 19 O 4.248097 2.633649 1.400706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7842784 0.4305995 0.4160978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.7386684609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000079 -0.000037 -0.000312 Rot= 1.000000 0.000091 -0.000005 0.000005 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) = -0.149826518496E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771797 0.000180844 0.000517720 2 6 0.000635644 0.000730724 -0.000390922 3 6 0.000162149 0.000403046 0.000038120 4 6 0.001455122 0.001734014 -0.001591208 5 6 -0.001000759 -0.000775638 0.000155074 6 6 0.001062731 0.000757702 0.000266073 7 1 0.000072256 -0.000169964 -0.000235660 8 1 0.000044146 -0.001083663 0.001249178 9 1 -0.000023348 0.000013019 0.000034717 10 1 -0.001096955 -0.001023600 -0.000031243 11 6 0.001380956 0.000439971 -0.000704289 12 1 -0.001426362 -0.000618308 0.000275847 13 1 -0.000016047 0.000052086 0.000368970 14 6 -0.000653913 -0.000039020 0.000119707 15 1 0.000067085 -0.000389786 0.000160600 16 1 -0.000029380 -0.000119583 -0.000185368 17 8 0.000445402 -0.002600464 -0.002183691 18 16 -0.000618385 0.002653551 0.005202509 19 8 0.000311454 -0.000144931 -0.003066134 ------------------------------------------------------------------- Cartesian Forces: Max 0.005202509 RMS 0.001184383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt271 Step number 1 out of a maximum of 20 Point Number: 167 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23779 NET REACTION COORDINATE UP TO THIS POINT = 41.27227 # OF POINTS ALONG THE PATH = 271 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237355 -1.199143 1.103475 2 6 0 -1.101952 -0.259240 1.074895 3 6 0 -1.237523 0.941940 0.208451 4 6 0 -2.496689 1.094156 -0.541413 5 6 0 -3.490898 0.186724 -0.464346 6 6 0 -3.355585 -0.993531 0.381528 7 1 0 -2.128615 -2.070370 1.750209 8 1 0 -2.583859 1.980141 -1.166431 9 1 0 -4.417540 0.297866 -1.024819 10 1 0 -4.197029 -1.687489 0.410468 11 6 0 -0.004069 -0.502747 1.810423 12 1 0 0.859109 0.149561 1.826030 13 1 0 0.106657 -1.366010 2.447705 14 6 0 -0.267913 1.863468 0.089860 15 1 0 -0.353306 2.741958 -0.531930 16 1 0 0.685247 1.803760 0.606406 17 8 0 2.646243 0.588118 0.273352 18 16 0 2.894174 -0.454027 -0.634485 19 8 0 2.973952 -0.646088 -2.025165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474236 0.000000 3 C 2.526849 1.487259 0.000000 4 C 2.834101 2.527731 1.473420 0.000000 5 C 2.439274 2.876666 2.469961 1.348266 0.000000 6 C 1.346820 2.469575 2.874403 2.438843 1.458360 7 H 1.090470 2.188670 3.499296 3.924440 3.443042 8 H 3.921784 3.497774 2.186501 1.087758 2.128847 9 H 3.394683 3.963873 3.471065 2.134813 1.088645 10 H 2.135196 3.472874 3.964011 3.396289 2.185542 11 C 2.443831 1.343743 2.484923 3.780791 4.219943 12 H 3.453864 2.139412 2.764108 4.214075 4.916276 13 H 2.707248 2.137822 3.485357 4.665260 4.881949 14 C 3.779643 2.484312 1.342915 2.440858 3.675084 15 H 4.664382 3.485620 2.137772 2.703596 4.047007 16 H 4.219728 2.769392 2.144329 3.456261 4.604509 17 O 5.266207 3.925488 3.900390 5.231603 6.194337 18 S 5.468847 4.350741 4.441867 5.609540 6.419396 19 O 6.103439 5.135467 5.024678 5.929408 6.702538 6 7 8 9 10 6 C 0.000000 7 H 2.130335 0.000000 8 H 3.440126 5.012053 0.000000 9 H 2.184780 4.306796 2.492486 0.000000 10 H 1.091074 2.493960 4.305861 2.459738 0.000000 11 C 3.676312 2.640978 4.656363 5.306439 4.576505 12 H 4.599663 3.722948 4.915271 5.999363 5.562652 13 H 4.049068 2.445213 5.612272 5.940982 4.772357 14 C 4.216779 4.657687 2.637326 4.573075 5.305660 15 H 4.878725 5.614123 2.440968 4.768072 5.939892 16 H 4.919729 4.922904 3.723052 5.564804 6.005316 17 O 6.207677 5.661090 5.600418 7.187943 7.213013 18 S 6.354749 5.790315 6.018055 7.360629 7.273136 19 O 6.780555 6.505246 6.206752 7.518370 7.644592 11 12 13 14 15 11 C 0.000000 12 H 1.082047 0.000000 13 H 1.078709 1.802670 0.000000 14 C 2.937503 2.687368 4.016126 0.000000 15 H 4.017051 3.708160 5.095606 1.079657 0.000000 16 H 2.691614 2.062544 3.711144 1.085771 1.804056 17 O 3.252188 2.407694 3.872457 3.186298 3.779524 18 S 3.792066 3.249607 4.254628 3.986760 4.557518 19 O 4.858075 4.465123 5.361551 4.613122 4.977877 16 17 18 19 16 H 0.000000 17 O 2.331141 0.000000 18 S 3.393638 1.404174 0.000000 19 O 4.262053 2.629418 1.406145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7880768 0.4306379 0.4157429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.7508621980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000153 -0.000120 0.000119 Rot= 1.000000 0.000080 -0.000027 0.000008 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) = -0.149974192752E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153000 0.000437356 0.000392300 2 6 -0.000225083 -0.000577171 0.000232744 3 6 -0.000191284 -0.000189915 -0.000292396 4 6 -0.001303549 -0.002306297 0.000910119 5 6 0.001396710 0.000502853 -0.000367203 6 6 -0.001117940 -0.000075723 0.000525080 7 1 0.000100170 0.000220473 -0.000498431 8 1 -0.000027361 0.000923309 -0.000570247 9 1 0.000061045 0.000015193 0.000284025 10 1 0.001014100 0.000634173 -0.000328659 11 6 -0.001044415 -0.000847940 -0.000414782 12 1 0.000802769 0.000776246 0.000222589 13 1 -0.000138062 0.000213528 0.000019272 14 6 0.000233843 0.000518069 0.000103277 15 1 0.000092072 -0.000144399 0.000062749 16 1 0.000020123 -0.000034331 -0.000176484 17 8 -0.000667473 0.002151731 0.002201517 18 16 0.000756720 -0.002570574 -0.004237303 19 8 0.000084615 0.000353417 0.001931831 ------------------------------------------------------------------- Cartesian Forces: Max 0.004237303 RMS 0.001012676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt272 Step number 1 out of a maximum of 20 Point Number: 168 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22973 NET REACTION COORDINATE UP TO THIS POINT = 41.50200 # OF POINTS ALONG THE PATH = 272 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245037 -1.192107 1.113496 2 6 0 -1.104526 -0.259237 1.074691 3 6 0 -1.238690 0.940724 0.206094 4 6 0 -2.497182 1.087955 -0.545886 5 6 0 -3.491308 0.184682 -0.466504 6 6 0 -3.363680 -0.988306 0.391774 7 1 0 -2.140029 -2.057908 1.765400 8 1 0 -2.577346 1.970412 -1.184437 9 1 0 -4.417365 0.293491 -1.027759 10 1 0 -4.204760 -1.676936 0.424633 11 6 0 -0.002626 -0.508206 1.801631 12 1 0 0.868666 0.139516 1.805445 13 1 0 0.108404 -1.370483 2.439603 14 6 0 -0.270346 1.864539 0.091243 15 1 0 -0.354977 2.742716 -0.529217 16 1 0 0.680736 1.806525 0.612218 17 8 0 2.641832 0.582596 0.281966 18 16 0 2.899758 -0.453844 -0.638986 19 8 0 2.983727 -0.639612 -2.026792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473947 0.000000 3 C 2.526872 1.487402 0.000000 4 C 2.831221 2.526002 1.473415 0.000000 5 C 2.438266 2.875600 2.469468 1.345545 0.000000 6 C 1.346766 2.470161 2.875972 2.437394 1.459052 7 H 1.088860 2.187365 3.497948 3.919956 3.440431 8 H 3.923321 3.499170 2.187655 1.092201 2.130630 9 H 3.392784 3.962411 3.470630 2.133185 1.088314 10 H 2.133098 3.470432 3.962004 3.391512 2.183750 11 C 2.443288 1.343358 2.484550 3.779070 4.218463 12 H 3.456467 2.141610 2.764201 4.213932 4.916622 13 H 2.707224 2.137534 3.484953 4.663275 4.880771 14 C 3.779880 2.484643 1.343248 2.442911 3.675268 15 H 4.664083 3.485121 2.137478 2.706946 4.047721 16 H 4.219387 2.769190 2.144468 3.457847 4.604342 17 O 5.265217 3.920752 3.897751 5.229741 6.191442 18 S 5.484992 4.359914 4.448116 5.613624 6.425200 19 O 6.124266 5.145648 5.031108 5.934470 6.711188 6 7 8 9 10 6 C 0.000000 7 H 2.127961 0.000000 8 H 3.443367 5.012000 0.000000 9 H 2.183651 4.303147 2.494450 0.000000 10 H 1.087523 2.491166 4.305895 2.457077 0.000000 11 C 3.676259 2.640338 4.657180 5.304534 4.573837 12 H 4.602521 3.725926 4.915951 5.999406 5.562895 13 H 4.049078 2.445926 5.613242 5.939191 4.770472 14 C 4.218739 4.656620 2.638336 4.573633 5.304037 15 H 4.880681 5.612279 2.442272 4.769721 5.938349 16 H 4.921075 4.921422 3.724235 5.565018 6.003146 17 O 6.208540 5.660304 5.596087 7.185487 7.211218 18 S 6.370147 5.809780 6.014416 7.365456 7.287072 19 O 6.801516 6.530326 6.200590 7.526281 7.665499 11 12 13 14 15 11 C 0.000000 12 H 1.085683 0.000000 13 H 1.078359 1.805616 0.000000 14 C 2.937178 2.685431 4.015421 0.000000 15 H 4.015657 3.704673 5.093822 1.078577 0.000000 16 H 2.690663 2.058647 3.709485 1.085973 1.803338 17 O 3.239196 2.379375 3.858519 3.187559 3.782196 18 S 3.792545 3.233056 4.255536 3.994708 4.563260 19 O 4.857200 4.445960 5.361934 4.620155 4.982953 16 17 18 19 16 H 0.000000 17 O 2.335160 0.000000 18 S 3.405707 1.410279 0.000000 19 O 4.272204 2.634587 1.402699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7924682 0.4296965 0.4146156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.7150824555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000078 -0.000035 -0.000126 Rot= 1.000000 0.000106 -0.000017 0.000014 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) = -0.150090839574E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023398 0.000606859 0.000196221 2 6 -0.000146660 -0.000265024 0.000046928 3 6 -0.000094021 -0.000059315 0.000085602 4 6 0.001362692 0.001385384 -0.001274325 5 6 -0.001056732 -0.001183394 0.000569211 6 6 0.000374808 0.000981969 -0.000157647 7 1 0.000261439 -0.000425333 0.000134125 8 1 -0.000116940 -0.000625335 0.000769978 9 1 -0.000077580 0.000038031 -0.000053001 10 1 -0.000362674 -0.000364239 -0.000134388 11 6 0.000542907 -0.000071742 -0.000448440 12 1 -0.000586039 -0.000154249 0.000334327 13 1 -0.000094856 0.000216885 0.000156435 14 6 -0.000192704 -0.000143242 0.000417161 15 1 0.000041380 0.000209808 -0.000279409 16 1 -0.000031577 -0.000101088 -0.000230602 17 8 0.000475568 -0.002398758 -0.002151501 18 16 -0.000484154 0.002168303 0.003148625 19 8 0.000208541 0.000184480 -0.001129301 ------------------------------------------------------------------- Cartesian Forces: Max 0.003148625 RMS 0.000834995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt273 Step number 1 out of a maximum of 20 Point Number: 169 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23402 NET REACTION COORDINATE UP TO THIS POINT = 41.73602 # OF POINTS ALONG THE PATH = 273 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.252958 -1.186313 1.124392 2 6 0 -1.107804 -0.260702 1.076433 3 6 0 -1.239389 0.937335 0.203829 4 6 0 -2.493880 1.083461 -0.554829 5 6 0 -3.494299 0.183848 -0.466116 6 6 0 -3.370279 -0.981866 0.400421 7 1 0 -2.152567 -2.047262 1.786739 8 1 0 -2.572711 1.959694 -1.196491 9 1 0 -4.418694 0.291759 -1.030575 10 1 0 -4.216904 -1.666077 0.441104 11 6 0 -0.002241 -0.513747 1.796417 12 1 0 0.871529 0.128643 1.794787 13 1 0 0.106137 -1.373986 2.437762 14 6 0 -0.271568 1.861485 0.090125 15 1 0 -0.353319 2.737526 -0.536860 16 1 0 0.677590 1.804928 0.613863 17 8 0 2.641419 0.574315 0.281995 18 16 0 2.902498 -0.453637 -0.639010 19 8 0 2.994338 -0.626074 -2.030154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473240 0.000000 3 C 2.526785 1.487966 0.000000 4 C 2.833673 2.527646 1.473316 0.000000 5 C 2.438849 2.876185 2.470058 1.348337 0.000000 6 C 1.346974 2.468980 2.874486 2.438473 1.457791 7 H 1.090878 2.188118 3.499617 3.924393 3.442885 8 H 3.922512 3.498899 2.187204 1.088911 2.129882 9 H 3.393964 3.963166 3.471094 2.134955 1.088469 10 H 2.134042 3.470623 3.962277 3.394209 2.183444 11 C 2.443295 1.343383 2.484454 3.779907 4.219024 12 H 3.455570 2.141351 2.764255 4.214066 4.916827 13 H 2.706565 2.136884 3.484696 4.664197 4.880829 14 C 3.779510 2.485110 1.343004 2.441302 3.675577 15 H 4.665287 3.487310 2.138791 2.705227 4.048707 16 H 4.218563 2.769193 2.143748 3.456093 4.604228 17 O 5.269191 3.922379 3.898534 5.227887 6.193478 18 S 5.497738 4.366061 4.449765 5.611653 6.430808 19 O 6.148101 5.158676 5.035809 5.934613 6.723437 6 7 8 9 10 6 C 0.000000 7 H 2.130674 0.000000 8 H 3.440787 5.013170 0.000000 9 H 2.183813 4.306229 2.493428 0.000000 10 H 1.089299 2.493496 4.304799 2.457576 0.000000 11 C 3.675816 2.641149 4.656471 5.305259 4.574726 12 H 4.601133 3.725558 4.915616 5.999644 5.562879 13 H 4.048455 2.445174 5.612258 5.939542 4.770811 14 C 4.216982 4.657785 2.638235 4.573692 5.304013 15 H 4.880002 5.615212 2.442506 4.769989 5.939311 16 H 4.919047 4.921869 3.723680 5.564707 6.002815 17 O 6.210977 5.667382 5.593957 7.186645 7.216735 18 S 6.380217 5.829028 6.009398 7.369449 7.302228 19 O 6.822216 6.563465 6.194613 7.536220 7.693551 11 12 13 14 15 11 C 0.000000 12 H 1.084500 0.000000 13 H 1.078463 1.804754 0.000000 14 C 2.936954 2.686129 4.015263 0.000000 15 H 4.017239 3.707169 5.095489 1.080389 0.000000 16 H 2.690140 2.059641 3.709267 1.085543 1.804627 17 O 3.235164 2.370584 3.856276 3.190472 3.783974 18 S 3.791098 3.222925 4.258310 3.995763 4.560076 19 O 4.861558 4.439154 5.372463 4.620571 4.974991 16 17 18 19 16 H 0.000000 17 O 2.341189 0.000000 18 S 3.408962 1.404670 0.000000 19 O 4.274098 2.628977 1.404796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7982718 0.4290589 0.4134044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.6855308490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000238 -0.000149 0.000049 Rot= 1.000000 0.000168 -0.000020 0.000018 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) = -0.150228965532E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321311 0.000007643 0.000582024 2 6 0.000157443 0.000279940 -0.000346943 3 6 -0.000221532 -0.000301805 -0.000121775 4 6 -0.001364550 -0.001834811 0.000560092 5 6 0.001451907 0.001021450 -0.000474288 6 6 -0.000354896 -0.000024695 0.000640012 7 1 0.000072172 0.000313676 -0.000624685 8 1 -0.000009293 0.000452491 -0.000216720 9 1 0.000025786 0.000053443 0.000132928 10 1 0.000302647 0.000056511 -0.000201779 11 6 -0.000096257 -0.000333541 -0.000065523 12 1 -0.000131972 0.000134929 0.000233314 13 1 0.000001257 0.000150561 0.000089567 14 6 0.000148259 0.000482655 -0.000296392 15 1 0.000041715 -0.000454279 0.000352143 16 1 0.000073128 0.000035866 -0.000075659 17 8 -0.000565707 0.001759907 0.001886006 18 16 0.000635317 -0.001951093 -0.002700583 19 8 0.000155885 0.000151153 0.000648259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700583 RMS 0.000738131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt274 Step number 1 out of a maximum of 20 Point Number: 170 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23433 NET REACTION COORDINATE UP TO THIS POINT = 41.97035 # OF POINTS ALONG THE PATH = 274 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.259736 -1.183526 1.130731 2 6 0 -1.110642 -0.260474 1.077382 3 6 0 -1.239514 0.933741 0.200284 4 6 0 -2.495860 1.080590 -0.555752 5 6 0 -3.496917 0.185491 -0.464946 6 6 0 -3.377816 -0.978289 0.408539 7 1 0 -2.159792 -2.043554 1.790398 8 1 0 -2.570494 1.956107 -1.202750 9 1 0 -4.422642 0.295371 -1.026898 10 1 0 -4.225827 -1.659676 0.451702 11 6 0 -0.007754 -0.513378 1.801036 12 1 0 0.865307 0.127802 1.800075 13 1 0 0.096774 -1.370673 2.447537 14 6 0 -0.268516 1.853967 0.081204 15 1 0 -0.348616 2.727122 -0.547838 16 1 0 0.681487 1.795962 0.604107 17 8 0 2.637410 0.566404 0.290834 18 16 0 2.908303 -0.453566 -0.643996 19 8 0 3.006569 -0.613845 -2.035260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474886 0.000000 3 C 2.527727 1.487299 0.000000 4 C 2.833055 2.526739 1.473621 0.000000 5 C 2.439469 2.876103 2.469468 1.345943 0.000000 6 C 1.346769 2.470361 2.876032 2.438583 1.459981 7 H 1.088484 2.188260 3.498522 3.921433 3.441384 8 H 3.924156 3.499057 2.187520 1.091195 2.130186 9 H 3.394211 3.963118 3.470705 2.133316 1.088500 10 H 2.133849 3.471832 3.963216 3.393642 2.185450 11 C 2.443324 1.343130 2.484712 3.779664 4.218691 12 H 3.454489 2.139490 2.763900 4.213688 4.915551 13 H 2.705946 2.137223 3.485131 4.663710 4.880453 14 C 3.780585 2.484433 1.343069 2.442311 3.674869 15 H 4.665098 3.485363 2.137662 2.705880 4.047043 16 H 4.219654 2.768510 2.144002 3.457248 4.603863 17 O 5.267800 3.917943 3.895340 5.227958 6.192436 18 S 5.512815 4.376340 4.454415 5.618398 6.439510 19 O 6.171062 5.173475 5.042013 5.944474 6.737963 6 7 8 9 10 6 C 0.000000 7 H 2.127888 0.000000 8 H 3.443646 5.012474 0.000000 9 H 2.185029 4.304442 2.493877 0.000000 10 H 1.088703 2.491580 4.307113 2.459106 0.000000 11 C 3.675936 2.640610 4.657115 5.304953 4.574586 12 H 4.600424 3.723722 4.915728 5.998522 5.561729 13 H 4.047747 2.444727 5.613055 5.939068 4.769880 14 C 4.218598 4.657138 2.637816 4.573169 5.305022 15 H 4.880653 5.613114 2.441335 4.768711 5.939346 16 H 4.920636 4.921589 3.723675 5.564538 6.003864 17 O 6.211511 5.663366 5.593240 7.187087 7.217016 18 S 6.395190 5.842938 6.011318 7.379043 7.317859 19 O 6.845826 6.585667 6.196883 7.552261 7.719215 11 12 13 14 15 11 C 0.000000 12 H 1.083212 0.000000 13 H 1.078816 1.804239 0.000000 14 C 2.937710 2.686952 4.016375 0.000000 15 H 4.016744 3.707123 5.095347 1.079124 0.000000 16 H 2.690863 2.060797 3.710486 1.085955 1.804202 17 O 3.231645 2.368655 3.854668 3.185305 3.780002 18 S 3.805936 3.238102 4.278243 3.992844 4.553409 19 O 4.879898 4.454755 5.397700 4.614726 4.963038 16 17 18 19 16 H 0.000000 17 O 2.331434 0.000000 18 S 3.402477 1.409833 0.000000 19 O 4.263735 2.634385 1.403909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8018232 0.4279967 0.4119293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5939165168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000264 -0.000092 0.000068 Rot= 1.000000 0.000148 -0.000003 0.000024 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) = -0.150483580030E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319807 0.001067559 -0.000461131 2 6 -0.000981014 -0.000615194 0.000063231 3 6 -0.000268996 -0.000164108 -0.000115402 4 6 0.000913758 0.000582672 -0.000580416 5 6 -0.000746383 -0.001321581 0.000993412 6 6 -0.000027972 0.001127956 -0.000528331 7 1 0.000255409 -0.000426529 0.000321771 8 1 -0.000074288 -0.000316993 0.000422951 9 1 0.000047840 -0.000097540 0.000019979 10 1 0.000097976 0.000067203 -0.000193288 11 6 -0.000435475 -0.000566986 0.000239512 12 1 0.000578751 0.000401354 0.000151854 13 1 -0.000002087 0.000225902 -0.000085426 14 6 0.000094577 0.000008942 0.000064393 15 1 0.000047067 0.000052514 -0.000009194 16 1 -0.000054556 0.000014560 -0.000159933 17 8 0.000454140 -0.001967667 -0.001858213 18 16 -0.000356502 0.001605680 0.001722088 19 8 0.000137950 0.000322255 -0.000007859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967667 RMS 0.000655383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt275 Step number 1 out of a maximum of 20 Point Number: 171 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24294 NET REACTION COORDINATE UP TO THIS POINT = 42.21328 # OF POINTS ALONG THE PATH = 275 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262643 -1.184030 1.128568 2 6 0 -1.115723 -0.261689 1.080470 3 6 0 -1.239355 0.929338 0.197182 4 6 0 -2.497429 1.081280 -0.553287 5 6 0 -3.503894 0.188856 -0.456437 6 6 0 -3.381771 -0.975997 0.408612 7 1 0 -2.163348 -2.047242 1.789576 8 1 0 -2.574476 1.957237 -1.195040 9 1 0 -4.432415 0.303799 -1.011819 10 1 0 -4.230348 -1.657185 0.451074 11 6 0 -0.016613 -0.510290 1.812006 12 1 0 0.860585 0.131401 1.812563 13 1 0 0.082200 -1.363308 2.464661 14 6 0 -0.262241 1.842031 0.067957 15 1 0 -0.338181 2.711794 -0.567883 16 1 0 0.691183 1.778410 0.583152 17 8 0 2.640029 0.560358 0.289091 18 16 0 2.911507 -0.452553 -0.644960 19 8 0 3.016059 -0.602497 -2.037163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472566 0.000000 3 C 2.526049 1.487961 0.000000 4 C 2.831147 2.526231 1.472766 0.000000 5 C 2.436751 2.875488 2.470560 1.348619 0.000000 6 C 1.346871 2.469130 2.874883 2.437150 1.456058 7 H 1.091754 2.188275 3.499930 3.922789 3.441187 8 H 3.919687 3.497075 2.185727 1.088615 2.129912 9 H 3.391578 3.962057 3.471111 2.135158 1.088032 10 H 2.134183 3.470510 3.962399 3.392778 2.181554 11 C 2.442471 1.343499 2.485012 3.779174 4.218503 12 H 3.457276 2.143892 2.766931 4.216133 4.919383 13 H 2.704732 2.136485 3.484852 4.662457 4.878739 14 C 3.779358 2.485810 1.343302 2.441466 3.676451 15 H 4.664649 3.487584 2.138829 2.705761 4.049614 16 H 4.218841 2.770242 2.144032 3.456115 4.605008 17 O 5.271034 3.925266 3.897975 5.232058 6.200130 18 S 5.518360 4.385444 4.455164 5.622957 6.450141 19 O 6.182615 5.187235 5.044538 5.952776 6.755347 6 7 8 9 10 6 C 0.000000 7 H 2.130536 0.000000 8 H 3.439082 5.011268 0.000000 9 H 2.181595 4.303937 2.493865 0.000000 10 H 1.088992 2.493235 4.302981 2.454861 0.000000 11 C 3.675688 2.640302 4.655500 5.304341 4.574174 12 H 4.603802 3.727088 4.917213 6.001891 5.565096 13 H 4.046781 2.442538 5.610468 5.936910 4.768539 14 C 4.217676 4.658822 2.637208 4.574104 5.304448 15 H 4.880244 5.615806 2.442068 4.770563 5.939294 16 H 4.919977 4.923354 3.722697 5.565040 6.003518 17 O 6.215846 5.667756 5.598658 7.195669 7.221206 18 S 6.402293 5.850141 6.017116 7.391877 7.325198 19 O 6.859558 6.599809 6.206085 7.573141 7.733958 11 12 13 14 15 11 C 0.000000 12 H 1.086851 0.000000 13 H 1.078592 1.807006 0.000000 14 C 2.938614 2.688985 4.017091 0.000000 15 H 4.018595 3.709716 5.097009 1.080069 0.000000 16 H 2.692435 2.062228 3.712321 1.085583 1.804350 17 O 3.243965 2.381468 3.869895 3.180370 3.772641 18 S 3.822814 3.253722 4.301651 3.980708 4.536465 19 O 4.901194 4.472702 5.427042 4.599401 4.939052 16 17 18 19 16 H 0.000000 17 O 2.316921 0.000000 18 S 3.378653 1.404329 0.000000 19 O 4.235542 2.627753 1.404152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8081773 0.4271814 0.4106657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5724937528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000225 -0.000163 0.000106 Rot= 1.000000 0.000127 -0.000018 0.000030 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) = -0.150583189260E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446995 -0.000821030 0.001168546 2 6 0.000743452 0.000541845 -0.000288006 3 6 0.000240548 -0.000272837 0.000087294 4 6 -0.001789206 -0.001618653 0.000440335 5 6 0.001593009 0.002149999 -0.000970559 6 6 -0.000236636 -0.000793327 0.001094085 7 1 0.000071658 0.000629154 -0.000804360 8 1 -0.000104131 0.000563393 -0.000395649 9 1 -0.000103966 0.000141140 -0.000184422 10 1 0.000203601 -0.000144952 -0.000107322 11 6 0.000558459 0.000436442 0.000104334 12 1 -0.001106626 -0.000593927 0.000077111 13 1 0.000185194 0.000149997 -0.000077611 14 6 0.000026094 -0.000128587 -0.000531115 15 1 -0.000045726 -0.000276815 0.000382891 16 1 -0.000020291 0.000135737 0.000123149 17 8 -0.000640055 0.001971335 0.002213915 18 16 0.000664496 -0.002085260 -0.002314503 19 8 0.000207122 0.000016345 -0.000018114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314503 RMS 0.000869415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt276 Step number 1 out of a maximum of 20 Point Number: 172 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24829 NET REACTION COORDINATE UP TO THIS POINT = 42.46158 # OF POINTS ALONG THE PATH = 276 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262929 -1.189369 1.126529 2 6 0 -1.116600 -0.261539 1.082589 3 6 0 -1.238580 0.926429 0.195728 4 6 0 -2.501472 1.085451 -0.547910 5 6 0 -3.505165 0.194274 -0.455306 6 6 0 -3.382603 -0.978211 0.408301 7 1 0 -2.157364 -2.058257 1.770625 8 1 0 -2.579168 1.967561 -1.185010 9 1 0 -4.437202 0.314829 -1.005309 10 1 0 -4.226452 -1.662881 0.441789 11 6 0 -0.024292 -0.502319 1.826736 12 1 0 0.840569 0.145429 1.842309 13 1 0 0.071877 -1.352019 2.484644 14 6 0 -0.255758 1.830915 0.056234 15 1 0 -0.328564 2.697906 -0.583200 16 1 0 0.701685 1.761621 0.565144 17 8 0 2.637526 0.558215 0.294301 18 16 0 2.913783 -0.452507 -0.648510 19 8 0 3.020431 -0.597503 -2.041449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475421 0.000000 3 C 2.528297 1.487504 0.000000 4 C 2.834688 2.527999 1.474172 0.000000 5 C 2.441275 2.877174 2.469273 1.345427 0.000000 6 C 1.346889 2.470435 2.875704 2.439145 1.461355 7 H 1.086725 2.187414 3.497545 3.921341 3.441691 8 H 3.925484 3.499999 2.188051 1.090895 2.129433 9 H 3.396293 3.964582 3.470984 2.133102 1.088911 10 H 2.132723 3.470672 3.961370 3.392402 2.184961 11 C 2.444140 1.343454 2.485157 3.781055 4.220123 12 H 3.453364 2.138530 2.764787 4.214976 4.915977 13 H 2.705966 2.137144 3.485364 4.664737 4.881553 14 C 3.781055 2.484515 1.342941 2.442117 3.674087 15 H 4.666459 3.486282 2.138454 2.706064 4.046644 16 H 4.220477 2.768950 2.144444 3.457790 4.603856 17 O 5.268881 3.922609 3.894803 5.234176 6.198953 18 S 5.521963 4.390576 4.456042 5.630313 6.454343 19 O 6.188722 5.194951 5.046434 5.962751 6.762113 6 7 8 9 10 6 C 0.000000 7 H 2.126884 0.000000 8 H 3.444084 5.012076 0.000000 9 H 2.186875 4.305230 2.493212 0.000000 10 H 1.087188 2.490633 4.305825 2.459643 0.000000 11 C 3.676504 2.640851 4.658145 5.306786 4.574181 12 H 4.599361 3.721422 4.917258 5.999374 5.559330 13 H 4.047760 2.445018 5.613734 5.940534 4.769227 14 C 4.218091 4.656276 2.637725 4.572730 5.302987 15 H 4.880989 5.613029 2.441474 4.768452 5.938063 16 H 4.920639 4.921262 3.724171 5.564862 6.002413 17 O 6.214141 5.658307 5.602545 7.197221 7.215900 18 S 6.406066 5.843559 6.026364 7.399532 7.323709 19 O 6.866225 6.593579 6.218404 7.584340 7.734263 11 12 13 14 15 11 C 0.000000 12 H 1.080650 0.000000 13 H 1.078927 1.801620 0.000000 14 C 2.938066 2.689397 4.016913 0.000000 15 H 4.017687 3.710135 5.096461 1.079745 0.000000 16 H 2.691483 2.064585 3.711589 1.086503 1.804643 17 O 3.249364 2.407442 3.876746 3.169785 3.761113 18 S 3.842084 3.295439 4.324605 3.969468 4.521303 19 O 4.923643 4.515232 5.454245 4.585946 4.919550 16 17 18 19 16 H 0.000000 17 O 2.295434 0.000000 18 S 3.356887 1.409528 0.000000 19 O 4.211457 2.634013 1.404520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8061009 0.4267769 0.4100733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4789101327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000101 -0.000014 0.000058 Rot= 1.000000 0.000029 0.000032 0.000015 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) = -0.150597051031E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000622387 0.001835305 -0.001560897 2 6 -0.001047228 -0.000568314 0.000187240 3 6 -0.000463960 -0.000131842 -0.000183642 4 6 0.001396220 0.000737715 -0.000104669 5 6 -0.001252959 -0.002051661 0.001858780 6 6 0.000612907 0.001898867 -0.001421054 7 1 0.000204790 -0.000945350 0.001048639 8 1 0.000049438 -0.000258234 0.000245012 9 1 0.000290219 -0.000321696 0.000062988 10 1 -0.000566754 -0.000274254 -0.000009909 11 6 -0.001941760 -0.000734769 0.000685811 12 1 0.001665693 0.000913976 -0.000266977 13 1 0.000094768 -0.000007259 -0.000317619 14 6 0.000534367 -0.000071247 -0.000528367 15 1 -0.000085191 -0.000104678 0.000369957 16 1 -0.000358398 0.000204949 -0.000004106 17 8 0.000430109 -0.001724814 -0.001630610 18 16 -0.000275598 0.001238207 0.001034361 19 8 0.000090950 0.000365100 0.000535061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002051661 RMS 0.000906103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt277 Step number 1 out of a maximum of 20 Point Number: 173 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24004 NET REACTION COORDINATE UP TO THIS POINT = 42.70162 # OF POINTS ALONG THE PATH = 277 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.259995 -1.191960 1.116829 2 6 0 -1.120527 -0.261042 1.084170 3 6 0 -1.240283 0.925097 0.194822 4 6 0 -2.505716 1.088675 -0.540632 5 6 0 -3.511995 0.196668 -0.444936 6 6 0 -3.381560 -0.979555 0.402068 7 1 0 -2.152362 -2.066570 1.762575 8 1 0 -2.588167 1.974193 -1.169975 9 1 0 -4.446141 0.320296 -0.989462 10 1 0 -4.227146 -1.667971 0.435981 11 6 0 -0.035094 -0.494803 1.840223 12 1 0 0.833472 0.158985 1.856035 13 1 0 0.062184 -1.341191 2.500199 14 6 0 -0.252306 1.823353 0.045619 15 1 0 -0.326516 2.689269 -0.592241 16 1 0 0.707836 1.750648 0.546504 17 8 0 2.642043 0.554970 0.292696 18 16 0 2.916917 -0.452834 -0.649842 19 8 0 3.026111 -0.594423 -2.042302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471756 0.000000 3 C 2.524251 1.487349 0.000000 4 C 2.829992 2.525959 1.472742 0.000000 5 C 2.436165 2.875202 2.469934 1.348122 0.000000 6 C 1.346813 2.468562 2.873277 2.435849 1.455311 7 H 1.092481 2.187430 3.498544 3.922396 3.441504 8 H 3.919400 3.497344 2.186335 1.089501 2.130431 9 H 3.391550 3.962022 3.470711 2.134737 1.088311 10 H 2.135374 3.471409 3.962765 3.393552 2.182736 11 C 2.441212 1.343289 2.485145 3.778869 4.217692 12 H 3.455578 2.142500 2.765324 4.214085 4.917211 13 H 2.707120 2.137911 3.485290 4.663155 4.879916 14 C 3.777621 2.485376 1.343586 2.441578 3.675911 15 H 4.660815 3.484988 2.136993 2.704344 4.047473 16 H 4.218084 2.771081 2.144850 3.456442 4.604865 17 O 5.268865 3.930552 3.901158 5.242013 6.208435 18 S 5.519769 4.398242 4.460321 5.638540 6.464886 19 O 6.187090 5.203900 5.051315 5.974023 6.776742 6 7 8 9 10 6 C 0.000000 7 H 2.131551 0.000000 8 H 3.438811 5.011740 0.000000 9 H 2.181583 4.304911 2.493999 0.000000 10 H 1.090909 2.494686 4.304731 2.456228 0.000000 11 C 3.674522 2.638049 4.655686 5.303663 4.574005 12 H 4.601824 3.725189 4.915213 5.999766 5.564546 13 H 4.048741 2.444274 5.611266 5.938288 4.771386 14 C 4.216110 4.657214 2.637550 4.573711 5.304817 15 H 4.876701 5.612207 2.441347 4.768766 5.937819 16 H 4.919149 4.922470 3.722889 5.564942 6.004433 17 O 6.216955 5.658563 5.613261 7.207036 7.221340 18 S 6.407399 5.841360 6.038787 7.411323 7.327565 19 O 6.868881 6.592487 6.235291 7.601299 7.739776 11 12 13 14 15 11 C 0.000000 12 H 1.087242 0.000000 13 H 1.077684 1.805647 0.000000 14 C 2.939665 2.688240 4.017238 0.000000 15 H 4.017477 3.707015 5.094985 1.078046 0.000000 16 H 2.695868 2.064957 3.713928 1.085377 1.802119 17 O 3.265566 2.423172 3.888981 3.169716 3.761740 18 S 3.862195 3.315793 4.342976 3.963415 4.516191 19 O 4.945189 4.535672 5.475111 4.577452 4.911763 16 17 18 19 16 H 0.000000 17 O 2.288061 0.000000 18 S 3.341648 1.406983 0.000000 19 O 4.192335 2.630746 1.403893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8088443 0.4259396 0.4092696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4499410658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000237 0.000034 0.000194 Rot= 1.000000 0.000057 -0.000023 -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) = -0.150792801173E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000674663 -0.001718143 0.001245951 2 6 0.000622754 0.000493280 -0.000015608 3 6 0.000746546 0.000204812 -0.000124924 4 6 -0.001415069 -0.000727429 0.000302462 5 6 0.000976395 0.002145938 -0.001316165 6 6 -0.000978357 -0.001880631 0.001412930 7 1 -0.000156339 0.000930613 -0.000919804 8 1 -0.000044465 0.000173627 -0.000194580 9 1 -0.000040629 0.000090141 -0.000118934 10 1 0.000923669 0.000465754 -0.000156680 11 6 0.001249449 0.001320258 0.000023030 12 1 -0.001031040 -0.000819284 -0.000064008 13 1 0.000026937 -0.000254643 -0.000005007 14 6 -0.000400571 -0.000872896 -0.000079731 15 1 -0.000066155 0.000554978 -0.000274807 16 1 0.000055958 0.000056051 0.000307295 17 8 -0.000107225 0.000026360 0.000250617 18 16 0.000132600 -0.000333724 -0.000120574 19 8 0.000180206 0.000144940 -0.000151463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145938 RMS 0.000753425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt278 Step number 1 out of a maximum of 20 Point Number: 174 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23540 NET REACTION COORDINATE UP TO THIS POINT = 42.93702 # OF POINTS ALONG THE PATH = 278 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261987 -1.199421 1.113700 2 6 0 -1.122635 -0.261414 1.085876 3 6 0 -1.239733 0.922708 0.193009 4 6 0 -2.511594 1.094369 -0.531997 5 6 0 -3.514900 0.203119 -0.441857 6 6 0 -3.383902 -0.983294 0.400663 7 1 0 -2.147748 -2.080381 1.739149 8 1 0 -2.597058 1.987079 -1.151414 9 1 0 -4.453895 0.331983 -0.977157 10 1 0 -4.218366 -1.675668 0.416532 11 6 0 -0.041260 -0.485606 1.851799 12 1 0 0.816956 0.173496 1.881432 13 1 0 0.049784 -1.330293 2.517736 14 6 0 -0.247910 1.813346 0.033715 15 1 0 -0.319348 2.677867 -0.610573 16 1 0 0.716539 1.734989 0.526210 17 8 0 2.644965 0.553432 0.292120 18 16 0 2.919621 -0.452935 -0.650833 19 8 0 3.031148 -0.590800 -2.044320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476060 0.000000 3 C 2.529052 1.487638 0.000000 4 C 2.834095 2.526829 1.474019 0.000000 5 C 2.440628 2.876228 2.469261 1.345020 0.000000 6 C 1.346783 2.470618 2.876355 2.438742 1.461018 7 H 1.086429 2.187753 3.497654 3.920399 3.440968 8 H 3.923875 3.497872 2.186937 1.089914 2.128009 9 H 3.394310 3.963019 3.471178 2.133526 1.088514 10 H 2.130792 3.468672 3.959012 3.389084 2.182094 11 C 2.446620 1.343977 2.484204 3.779068 4.219168 12 H 3.457485 2.141045 2.764428 4.213300 4.915641 13 H 2.707901 2.137123 3.484712 4.662672 4.880319 14 C 3.781486 2.485320 1.342506 2.441561 3.673176 15 H 4.666939 3.487489 2.138559 2.705472 4.045293 16 H 4.222265 2.771536 2.144254 3.457027 4.603136 17 O 5.275004 3.935586 3.903469 5.249941 6.213323 18 S 5.524480 4.403712 4.461468 5.648572 6.471256 19 O 6.193608 5.211577 5.053392 5.987395 6.785937 6 7 8 9 10 6 C 0.000000 7 H 2.126787 0.000000 8 H 3.442555 5.010137 0.000000 9 H 2.184772 4.303038 2.493502 0.000000 10 H 1.084419 2.490094 4.301490 2.455302 0.000000 11 C 3.677872 2.644483 4.654628 5.304978 4.574325 12 H 4.601961 3.726886 4.913526 5.998210 5.560558 13 H 4.048778 2.449077 5.610115 5.938061 4.769848 14 C 4.217853 4.656071 2.636894 4.572374 5.299461 15 H 4.880388 5.612946 2.440831 4.767812 5.933848 16 H 4.921223 4.922643 3.722620 5.564344 5.999825 17 O 6.222583 5.656939 5.622983 7.214840 7.217318 18 S 6.412591 5.834280 6.052934 7.422353 7.320192 19 O 6.876398 6.584410 6.254554 7.616839 7.732282 11 12 13 14 15 11 C 0.000000 12 H 1.082511 0.000000 13 H 1.079471 1.804111 0.000000 14 C 2.938250 2.690187 4.017642 0.000000 15 H 4.018479 3.711219 5.097835 1.080559 0.000000 16 H 2.694901 2.070017 3.715736 1.085750 1.803983 17 O 3.275363 2.451913 3.903428 3.165894 3.757025 18 S 3.876990 3.350519 4.364121 3.954477 4.504938 19 O 4.962913 4.571468 5.499795 4.566220 4.895471 16 17 18 19 16 H 0.000000 17 O 2.273698 0.000000 18 S 3.320544 1.406190 0.000000 19 O 4.168253 2.630087 1.404725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8084544 0.4251699 0.4083903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3444387045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000170 0.000015 -0.000076 Rot= 1.000000 -0.000035 0.000029 0.000013 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) = -0.150457068221E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001461872 0.002093000 -0.001578938 2 6 -0.000448124 -0.000518510 0.000589765 3 6 -0.000981194 -0.000463075 0.000180701 4 6 0.001431228 0.000979250 0.000015704 5 6 -0.001571627 -0.002166420 0.001943830 6 6 0.001800089 0.002141668 -0.001709183 7 1 0.000192454 -0.000961704 0.001232810 8 1 0.000077645 0.000116316 -0.000213837 9 1 0.000167445 -0.000113414 -0.000191514 10 1 -0.001762605 -0.001082160 0.000315870 11 6 -0.002081925 -0.000434012 0.000651957 12 1 0.000803229 0.000188493 -0.000442527 13 1 0.000264325 0.000177115 -0.000565603 14 6 0.000647192 0.000375519 -0.001154198 15 1 -0.000117210 -0.000352365 0.000619271 16 1 -0.000106502 0.000212410 0.000301223 17 8 -0.000245335 0.000613768 0.000819833 18 16 0.000347865 -0.000993160 -0.001400715 19 8 0.000121180 0.000187281 0.000585550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002166420 RMS 0.000992209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt279 Step number 1 out of a maximum of 20 Point Number: 175 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24094 NET REACTION COORDINATE UP TO THIS POINT = 43.17796 # OF POINTS ALONG THE PATH = 279 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.255011 -1.201373 1.103802 2 6 0 -1.125279 -0.258979 1.088473 3 6 0 -1.242832 0.923305 0.193700 4 6 0 -2.515743 1.098212 -0.526638 5 6 0 -3.520347 0.204206 -0.433392 6 6 0 -3.379325 -0.985821 0.394148 7 1 0 -2.137842 -2.087562 1.730752 8 1 0 -2.605885 1.994538 -1.141126 9 1 0 -4.460017 0.336017 -0.966859 10 1 0 -4.219700 -1.683472 0.415659 11 6 0 -0.051820 -0.477593 1.865615 12 1 0 0.805713 0.185872 1.899028 13 1 0 0.042579 -1.321020 2.528951 14 6 0 -0.246126 1.808764 0.024698 15 1 0 -0.319290 2.672440 -0.617727 16 1 0 0.719879 1.728163 0.513568 17 8 0 2.645040 0.549609 0.295716 18 16 0 2.922592 -0.454548 -0.653934 19 8 0 3.035911 -0.589315 -2.047125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471271 0.000000 3 C 2.523301 1.487358 0.000000 4 C 2.830972 2.526646 1.473017 0.000000 5 C 2.437148 2.875233 2.469296 1.348025 0.000000 6 C 1.346904 2.468017 2.872202 2.436558 1.456322 7 H 1.091845 2.186669 3.496983 3.922725 3.441953 8 H 3.921308 3.498806 2.187970 1.090468 2.131294 9 H 3.393118 3.962182 3.470170 2.134230 1.088549 10 H 2.136811 3.472363 3.963117 3.395462 2.184790 11 C 2.440956 1.343151 2.485221 3.778485 4.216747 12 H 3.453240 2.140939 2.765590 4.212872 4.914806 13 H 2.706342 2.137007 3.484633 4.662007 4.878138 14 C 3.776375 2.485978 1.343883 2.441314 3.674912 15 H 4.660161 3.486252 2.137947 2.703867 4.046348 16 H 4.216696 2.771977 2.145308 3.456604 4.604204 17 O 5.265875 3.936697 3.907122 5.254608 6.217950 18 S 5.518601 4.411291 4.468525 5.657097 6.480282 19 O 6.188442 5.220785 5.061320 5.998373 6.798406 6 7 8 9 10 6 C 0.000000 7 H 2.131108 0.000000 8 H 3.440612 5.013011 0.000000 9 H 2.183459 4.306197 2.493765 0.000000 10 H 1.092433 2.495374 4.307636 2.459155 0.000000 11 C 3.673662 2.638498 4.655659 5.302552 4.574684 12 H 4.599138 3.723081 4.914551 5.996979 5.563237 13 H 4.047118 2.445188 5.610414 5.936314 4.771205 14 C 4.214633 4.655165 2.638583 4.572641 5.304513 15 H 4.875508 5.610713 2.441724 4.767219 5.937597 16 H 4.917666 4.920148 3.724201 5.564265 6.004022 17 O 6.217733 5.647119 5.632454 7.219525 7.219812 18 S 6.410529 5.827645 6.066254 7.431408 7.325750 19 O 6.875484 6.579119 6.271123 7.629688 7.739921 11 12 13 14 15 11 C 0.000000 12 H 1.084742 0.000000 13 H 1.077170 1.802747 0.000000 14 C 2.941795 2.693187 4.018728 0.000000 15 H 4.020104 3.712507 5.097082 1.078888 0.000000 16 H 2.699798 2.074977 3.717260 1.085659 1.803152 17 O 3.285237 2.466989 3.906327 3.165084 3.758728 18 S 3.898177 3.377710 4.379041 3.952707 4.504349 19 O 4.985589 4.598567 5.516874 4.562345 4.892810 16 17 18 19 16 H 0.000000 17 O 2.267751 0.000000 18 S 3.313493 1.409681 0.000000 19 O 4.158348 2.634167 1.404274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8069232 0.4245694 0.4079078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2754225418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000228 0.000064 0.000214 Rot= 1.000000 0.000052 -0.000015 -0.000024 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) = -0.150647374242E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001109455 -0.001834877 0.000737529 2 6 0.000622341 0.000838924 -0.000332006 3 6 0.001033753 0.000837736 -0.000366390 4 6 -0.001391400 -0.000499533 0.000481331 5 6 0.000888020 0.001640456 -0.001041353 6 6 -0.001458326 -0.001836401 0.000884651 7 1 -0.000214300 0.000766166 -0.000584752 8 1 0.000101799 -0.000319512 0.000038435 9 1 0.000036044 -0.000078801 0.000043437 10 1 0.001515714 0.001060566 -0.000125930 11 6 0.000540371 0.001014070 0.000093808 12 1 -0.000049607 -0.000191775 -0.000237160 13 1 0.000071135 -0.000584233 0.000189322 14 6 -0.000674189 -0.000861859 -0.000026783 15 1 -0.000039206 0.000163362 -0.000016226 16 1 -0.000068153 0.000086056 0.000217616 17 8 0.000450922 -0.001874427 -0.001779253 18 16 -0.000356445 0.001325693 0.001496746 19 8 0.000100981 0.000348388 0.000326978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874427 RMS 0.000841734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt280 Step number 1 out of a maximum of 20 Point Number: 176 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22449 NET REACTION COORDINATE UP TO THIS POINT = 43.40245 # OF POINTS ALONG THE PATH = 280 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.256354 -1.208415 1.098630 2 6 0 -1.127250 -0.257764 1.087581 3 6 0 -1.244003 0.923600 0.191899 4 6 0 -2.524248 1.103774 -0.516098 5 6 0 -3.524623 0.208903 -0.428758 6 6 0 -3.381391 -0.990573 0.391200 7 1 0 -2.131727 -2.098886 1.711831 8 1 0 -2.618846 2.005622 -1.121403 9 1 0 -4.469883 0.343454 -0.951339 10 1 0 -4.209745 -1.691761 0.398263 11 6 0 -0.059400 -0.468152 1.875488 12 1 0 0.791929 0.201784 1.916918 13 1 0 0.030661 -1.310548 2.544950 14 6 0 -0.245434 1.802601 0.016151 15 1 0 -0.319316 2.665830 -0.626745 16 1 0 0.724551 1.716745 0.496020 17 8 0 2.652994 0.546537 0.290951 18 16 0 2.926479 -0.455520 -0.653853 19 8 0 3.041610 -0.587196 -2.047181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476054 0.000000 3 C 2.528340 1.487111 0.000000 4 C 2.832902 2.525308 1.474026 0.000000 5 C 2.439305 2.874797 2.469258 1.345055 0.000000 6 C 1.346708 2.470448 2.876145 2.438068 1.459996 7 H 1.088341 2.188239 3.497666 3.921068 3.442117 8 H 3.923007 3.496768 2.187631 1.090262 2.128001 9 H 3.392695 3.961295 3.471292 2.133780 1.088445 10 H 2.130697 3.468902 3.959587 3.389981 2.183089 11 C 2.445016 1.343638 2.484900 3.777051 4.216126 12 H 3.456919 2.140615 2.764367 4.210723 4.912725 13 H 2.707898 2.138466 3.486120 4.661173 4.877675 14 C 3.779124 2.484083 1.341890 2.442261 3.672995 15 H 4.662490 3.484118 2.135554 2.704439 4.043474 16 H 4.219655 2.770883 2.144008 3.457573 4.602638 17 O 5.275784 3.946107 3.916448 5.269314 6.228557 18 S 5.522663 4.416380 4.473275 5.671049 6.489132 19 O 6.192775 5.226342 5.065813 6.015178 6.809440 6 7 8 9 10 6 C 0.000000 7 H 2.129339 0.000000 8 H 3.441893 5.011136 0.000000 9 H 2.183312 4.304006 2.493604 0.000000 10 H 1.085303 2.491860 4.302439 2.455850 0.000000 11 C 3.675821 2.642085 4.653136 5.301133 4.572174 12 H 4.600667 3.725977 4.911071 5.994467 5.559547 13 H 4.047607 2.447751 5.608834 5.934194 4.768084 14 C 4.216244 4.653497 2.639760 4.572867 5.298333 15 H 4.876659 5.608591 2.443031 4.767180 5.930825 16 H 4.919280 4.918898 3.725293 5.564433 5.997894 17 O 6.227886 5.648957 5.649422 7.233249 7.219326 18 S 6.416202 5.820873 6.084937 7.445336 7.318533 19 O 6.882104 6.571057 6.294484 7.647843 7.731908 11 12 13 14 15 11 C 0.000000 12 H 1.084109 0.000000 13 H 1.079779 1.805852 0.000000 14 C 2.940759 2.692889 4.020293 0.000000 15 H 4.018777 3.711686 5.098404 1.078860 0.000000 16 H 2.700238 2.078123 3.720766 1.085595 1.803059 17 O 3.301126 2.495232 3.925036 3.170820 3.764066 18 S 3.913209 3.405468 4.398771 3.950829 4.503193 19 O 5.001777 4.625758 5.538658 4.557755 4.888317 16 17 18 19 16 H 0.000000 17 O 2.265024 0.000000 18 S 3.299914 1.404125 0.000000 19 O 4.140626 2.627401 1.404264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8076106 0.4233935 0.4068056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.1768697029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000293 0.000083 0.000067 Rot= 1.000000 -0.000036 0.000006 -0.000012 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) = -0.150383601727E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001522771 0.001433030 -0.000833477 2 6 -0.000848278 -0.001096496 0.000863527 3 6 -0.001430313 -0.000918190 0.000319346 4 6 0.001333820 0.001287109 -0.000174585 5 6 -0.001629305 -0.001872870 0.001389514 6 6 0.001581731 0.001258157 -0.000942764 7 1 -0.000046626 -0.000277450 0.000529253 8 1 0.000158819 -0.000009337 -0.000087043 9 1 0.000123290 0.000002335 -0.000277976 10 1 -0.001464997 -0.000782596 0.000164031 11 6 -0.000724712 0.000120857 0.000452310 12 1 0.000209319 -0.000332572 -0.000286895 13 1 0.000161268 0.000391836 -0.000714321 14 6 0.000856269 0.000472555 -0.000738973 15 1 0.000045632 0.000376078 -0.000017351 16 1 -0.000011855 0.000159486 0.000297153 17 8 -0.000689762 0.002047759 0.002335741 18 16 0.000664030 -0.002267310 -0.002328362 19 8 0.000188899 0.000007620 0.000050873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335741 RMS 0.000983422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt281 Step number 1 out of a maximum of 20 Point Number: 177 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23649 NET REACTION COORDINATE UP TO THIS POINT = 43.63894 # OF POINTS ALONG THE PATH = 281 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.250843 -1.211215 1.090132 2 6 0 -1.130712 -0.255801 1.091069 3 6 0 -1.248962 0.924881 0.194121 4 6 0 -2.530199 1.108831 -0.508483 5 6 0 -3.530797 0.210254 -0.420960 6 6 0 -3.377309 -0.993879 0.384618 7 1 0 -2.123926 -2.106861 1.697435 8 1 0 -2.629949 2.014973 -1.103555 9 1 0 -4.476482 0.347550 -0.941751 10 1 0 -4.207456 -1.700071 0.389596 11 6 0 -0.064671 -0.458629 1.882974 12 1 0 0.783720 0.215025 1.928703 13 1 0 0.029240 -1.300745 2.548513 14 6 0 -0.245916 1.800010 0.007346 15 1 0 -0.318632 2.663246 -0.638275 16 1 0 0.725177 1.712312 0.484050 17 8 0 2.651698 0.543810 0.296043 18 16 0 2.930283 -0.457925 -0.656589 19 8 0 3.048839 -0.588354 -2.050110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472246 0.000000 3 C 2.523789 1.487451 0.000000 4 C 2.831294 2.525737 1.472772 0.000000 5 C 2.437674 2.874690 2.468965 1.347701 0.000000 6 C 1.346816 2.468001 2.871897 2.436517 1.456863 7 H 1.089544 2.186453 3.495280 3.920690 3.440335 8 H 3.919729 3.495783 2.186181 1.088648 2.129431 9 H 3.392900 3.961132 3.469929 2.134313 1.088299 10 H 2.134963 3.470495 3.959959 3.392590 2.182707 11 C 2.444244 1.343390 2.483721 3.775556 4.215394 12 H 3.456289 2.142046 2.764863 4.209611 4.912840 13 H 2.708074 2.135776 3.482868 4.658541 4.875935 14 C 3.776193 2.486700 1.344186 2.441671 3.674400 15 H 4.661789 3.488688 2.140165 2.706304 4.047518 16 H 4.215571 2.772411 2.145071 3.456411 4.603100 17 O 5.267408 3.946906 3.920554 5.274330 6.232864 18 S 5.519288 4.425702 4.483519 5.682739 6.499811 19 O 6.191584 5.238917 5.079128 6.031809 6.825212 6 7 8 9 10 6 C 0.000000 7 H 2.129128 0.000000 8 H 3.438953 5.009104 0.000000 9 H 2.183316 4.303947 2.493224 0.000000 10 H 1.089897 2.493395 4.303439 2.457155 0.000000 11 C 3.674934 2.644168 4.649593 5.300290 4.575372 12 H 4.599980 3.728143 4.907906 5.993897 5.563118 13 H 4.047368 2.451587 5.603826 5.932988 4.771789 14 C 4.213523 4.652630 2.638925 4.572540 5.300046 15 H 4.876103 5.609684 2.445184 4.768885 5.934476 16 H 4.915663 4.916887 3.724105 5.563518 5.998679 17 O 6.222641 5.638842 5.658532 7.237513 7.217461 18 S 6.415378 5.814246 6.101736 7.455889 7.320161 19 O 6.883875 6.565628 6.318379 7.663866 7.735755 11 12 13 14 15 11 C 0.000000 12 H 1.084282 0.000000 13 H 1.077460 1.803042 0.000000 14 C 2.941476 2.695170 4.018447 0.000000 15 H 4.020858 3.714612 5.098025 1.080413 0.000000 16 H 2.700710 2.081423 3.718178 1.085337 1.803725 17 O 3.301801 2.502603 3.918327 3.171363 3.766672 18 S 3.926720 3.427000 4.404438 3.953140 4.505274 19 O 5.017960 4.648348 5.547325 4.559914 4.889381 16 17 18 19 16 H 0.000000 17 O 2.261024 0.000000 18 S 3.297496 1.410173 0.000000 19 O 4.136960 2.635137 1.404624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8059861 0.4224943 0.4061820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0751817965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000168 0.000146 -0.000044 Rot= 1.000000 -0.000006 -0.000012 -0.000023 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) = -0.150492579760E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329256 -0.000682889 0.000118706 2 6 0.000816436 0.000906903 -0.000311379 3 6 0.001351136 0.001166464 -0.000339078 4 6 -0.001289648 -0.000744843 0.000766272 5 6 0.000745984 0.001192800 -0.000657385 6 6 -0.000675239 -0.001042615 0.000345051 7 1 -0.000025279 -0.000008648 0.000188968 8 1 0.000063832 0.000436627 -0.000597780 9 1 -0.000037256 -0.000027458 -0.000042354 10 1 0.000470699 0.000306594 0.000085846 11 6 -0.000274397 0.000448441 0.000130087 12 1 -0.000037858 -0.000153462 -0.000352906 13 1 0.000246511 -0.000524631 0.000184190 14 6 -0.001126757 -0.000609538 -0.000275799 15 1 -0.000127202 -0.000526840 0.000458629 16 1 0.000077676 0.000065711 0.000217398 17 8 0.000531010 -0.002210414 -0.002210707 18 16 -0.000434098 0.001582780 0.001588391 19 8 0.000053706 0.000425019 0.000703849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210707 RMS 0.000752916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt282 Step number 1 out of a maximum of 20 Point Number: 178 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21585 NET REACTION COORDINATE UP TO THIS POINT = 43.85479 # OF POINTS ALONG THE PATH = 282 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247946 -1.216646 1.082436 2 6 0 -1.132013 -0.253138 1.089223 3 6 0 -1.252712 0.927941 0.193780 4 6 0 -2.540710 1.114909 -0.498110 5 6 0 -3.535425 0.212822 -0.416109 6 6 0 -3.376843 -0.999273 0.380766 7 1 0 -2.114574 -2.115832 1.684169 8 1 0 -2.643431 2.026567 -1.090987 9 1 0 -4.485412 0.350990 -0.929349 10 1 0 -4.201384 -1.709559 0.379677 11 6 0 -0.072663 -0.449898 1.891123 12 1 0 0.768706 0.231326 1.941497 13 1 0 0.025079 -1.291418 2.558433 14 6 0 -0.250442 1.799044 0.002892 15 1 0 -0.327379 2.661765 -0.639107 16 1 0 0.724715 1.708035 0.471372 17 8 0 2.660778 0.539566 0.290890 18 16 0 2.934731 -0.460299 -0.656524 19 8 0 3.055112 -0.588886 -2.049668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474348 0.000000 3 C 2.525758 1.487055 0.000000 4 C 2.831958 2.524996 1.473977 0.000000 5 C 2.438569 2.873940 2.468631 1.345341 0.000000 6 C 1.346848 2.469390 2.874205 2.437480 1.459224 7 H 1.090140 2.188382 3.496944 3.921941 3.442763 8 H 3.924106 3.497821 2.188997 1.092325 2.130911 9 H 3.392789 3.960415 3.470539 2.133402 1.088569 10 H 2.133717 3.470684 3.960509 3.392045 2.184566 11 C 2.444122 1.343123 2.484336 3.774693 4.213459 12 H 3.454678 2.138647 2.761506 4.205310 4.907564 13 H 2.711237 2.139034 3.485669 4.660058 4.877277 14 C 3.774894 2.483693 1.341567 2.442206 3.671889 15 H 4.657721 3.482990 2.134499 2.703974 4.042104 16 H 4.214722 2.770448 2.143787 3.457557 4.601313 17 O 5.273178 3.956132 3.933913 5.292355 6.244961 18 S 5.518713 4.430458 4.492762 5.699722 6.509517 19 O 6.190847 5.243794 5.088336 6.051733 6.837135 6 7 8 9 10 6 C 0.000000 7 H 2.130466 0.000000 8 H 3.443786 5.014045 0.000000 9 H 2.183699 4.305411 2.495311 0.000000 10 H 1.088290 2.494300 4.306821 2.457658 0.000000 11 C 3.674315 2.643401 4.651312 5.298003 4.573570 12 H 4.597372 3.726751 4.905255 5.988475 5.559505 13 H 4.049772 2.453999 5.607873 5.933520 4.773343 14 C 4.212808 4.650584 2.640972 4.571751 5.297377 15 H 4.872635 5.605097 2.443720 4.765832 5.929106 16 H 4.915334 4.914713 3.726505 5.563184 5.996233 17 O 6.231290 5.638826 5.679383 7.252074 7.221891 18 S 6.418912 5.806472 6.122839 7.469348 7.318367 19 O 6.888067 6.557344 6.342953 7.681014 7.733974 11 12 13 14 15 11 C 0.000000 12 H 1.083745 0.000000 13 H 1.078431 1.803424 0.000000 14 C 2.941897 2.693435 4.019659 0.000000 15 H 4.018630 3.710520 5.096680 1.078133 0.000000 16 H 2.703364 2.084196 3.720489 1.085674 1.802684 17 O 3.318356 2.529715 3.929525 3.185032 3.781231 18 S 3.941451 3.452496 4.415063 3.960403 4.515413 19 O 5.033103 4.672237 5.559609 4.565293 4.898740 16 17 18 19 16 H 0.000000 17 O 2.268531 0.000000 18 S 3.295147 1.404412 0.000000 19 O 4.130647 2.628139 1.404235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8052514 0.4211895 0.4051044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.9589363186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000374 0.000186 0.000114 Rot= 1.000000 -0.000010 -0.000008 -0.000040 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) = -0.150378034536E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326852 0.000083919 0.000025234 2 6 -0.000687479 -0.000757912 0.000373732 3 6 -0.001598738 -0.000807309 0.000365174 4 6 0.001210772 0.001689491 -0.000817952 5 6 -0.001390154 -0.001250134 0.000650617 6 6 0.000466827 0.000262501 -0.000312896 7 1 -0.000072067 0.000308318 -0.000101678 8 1 0.000100162 -0.000896590 0.000613594 9 1 0.000099057 -0.000051589 -0.000149125 10 1 -0.000167231 0.000051778 0.000064234 11 6 0.000094421 0.000405215 0.000072924 12 1 0.000402030 -0.000106134 -0.000105488 13 1 -0.000070624 -0.000089948 -0.000285270 14 6 0.001125938 0.000583263 -0.000381907 15 1 0.000091371 0.000660129 -0.000292872 16 1 0.000004472 0.000089805 0.000189026 17 8 -0.000687669 0.001825756 0.002025743 18 16 0.000577228 -0.002043070 -0.002006745 19 8 0.000174833 0.000042509 0.000073654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043070 RMS 0.000778799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt283 Step number 1 out of a maximum of 20 Point Number: 179 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22897 NET REACTION COORDINATE UP TO THIS POINT = 44.08376 # OF POINTS ALONG THE PATH = 283 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245526 -1.219671 1.076957 2 6 0 -1.135761 -0.250266 1.090404 3 6 0 -1.260476 0.931765 0.196719 4 6 0 -2.549561 1.120536 -0.490094 5 6 0 -3.542932 0.213222 -0.409395 6 6 0 -3.374874 -1.003380 0.375840 7 1 0 -2.106692 -2.121613 1.670232 8 1 0 -2.661323 2.034589 -1.067777 9 1 0 -4.494252 0.351062 -0.919585 10 1 0 -4.194675 -1.718883 0.369169 11 6 0 -0.075430 -0.441325 1.892546 12 1 0 0.764026 0.242931 1.945573 13 1 0 0.022927 -1.284570 2.558062 14 6 0 -0.254975 1.800945 -0.002761 15 1 0 -0.333192 2.665442 -0.644224 16 1 0 0.721731 1.707561 0.460990 17 8 0 2.662751 0.536351 0.294747 18 16 0 2.941190 -0.463639 -0.658903 19 8 0 3.065072 -0.591969 -2.051727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473602 0.000000 3 C 2.524642 1.487086 0.000000 4 C 2.832782 2.525056 1.472783 0.000000 5 C 2.438378 2.873794 2.468458 1.347782 0.000000 6 C 1.346765 2.468078 2.871855 2.437622 1.457724 7 H 1.088462 2.186515 3.494344 3.921055 3.440798 8 H 3.919563 3.493658 2.185759 1.087061 2.127928 9 H 3.392661 3.959939 3.469965 2.135035 1.088257 10 H 2.132923 3.469002 3.957929 3.392202 2.182651 11 C 2.445470 1.343219 2.483050 3.773289 4.213186 12 H 3.457036 2.140969 2.762533 4.205060 4.908834 13 H 2.709938 2.136905 3.483562 4.657627 4.874888 14 C 3.775209 2.485611 1.343986 2.442453 3.673809 15 H 4.659784 3.486317 2.138382 2.706064 4.046104 16 H 4.213397 2.771196 2.144958 3.456952 4.601953 17 O 5.271304 3.959865 3.944321 5.303343 6.253857 18 S 5.521486 4.441524 4.509239 5.717207 6.524127 19 O 6.195573 5.257067 5.107606 6.074165 6.856479 6 7 8 9 10 6 C 0.000000 7 H 2.129362 0.000000 8 H 3.438378 5.007826 0.000000 9 H 2.183036 4.303686 2.493161 0.000000 10 H 1.088146 2.492916 4.301690 2.456686 0.000000 11 C 3.674594 2.645528 4.645482 5.297353 4.573950 12 H 4.598679 3.729331 4.901360 5.989183 5.560799 13 H 4.047989 2.454417 5.600779 5.930786 4.771588 14 C 4.212048 4.649110 2.641848 4.573204 5.296108 15 H 4.873666 5.605168 2.448994 4.769340 5.929614 16 H 4.913108 4.911702 3.726813 5.563502 5.993330 17 O 6.231394 5.630659 5.696223 7.261655 7.219135 18 S 6.422981 5.801281 6.147884 7.484483 7.318001 19 O 6.894581 6.552858 6.376407 7.701586 7.735283 11 12 13 14 15 11 C 0.000000 12 H 1.084299 0.000000 13 H 1.078725 1.804891 0.000000 14 C 2.941462 2.694768 4.019383 0.000000 15 H 4.019159 3.712074 5.097455 1.079327 0.000000 16 H 2.702319 2.085885 3.720065 1.085238 1.803301 17 O 3.317596 2.533077 3.925178 3.193874 3.793463 18 S 3.950998 3.467359 4.420300 3.971692 4.529121 19 O 5.044079 4.687247 5.566372 4.576791 4.913246 16 17 18 19 16 H 0.000000 17 O 2.273088 0.000000 18 S 3.300647 1.409595 0.000000 19 O 4.134348 2.634561 1.404199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035312 0.4196153 0.4039245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.7953809530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000294 0.000170 -0.000044 Rot= 1.000000 -0.000052 -0.000024 -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) = -0.150357838587E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000413563 0.000426436 -0.000239091 2 6 0.000094553 0.000199196 0.000009258 3 6 0.001301943 0.000923940 -0.000419631 4 6 -0.001443673 -0.001512239 0.001112564 5 6 0.000787614 0.000734971 -0.000277636 6 6 0.000006801 -0.000309476 0.000121373 7 1 -0.000025719 -0.000392505 0.000404852 8 1 0.000085900 0.001115017 -0.001008947 9 1 0.000002530 0.000067611 -0.000080471 10 1 -0.000299306 -0.000131989 0.000067683 11 6 -0.000102066 -0.000010415 0.000306623 12 1 -0.000016706 -0.000272500 -0.000185110 13 1 0.000205994 0.000014004 -0.000227138 14 6 -0.001120583 -0.000645385 0.000085771 15 1 -0.000022915 -0.000078103 0.000053502 16 1 0.000127221 0.000008132 0.000165207 17 8 0.000320401 -0.001816601 -0.001881761 18 16 -0.000404975 0.001322607 0.001695746 19 8 0.000089423 0.000357298 0.000297205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001881761 RMS 0.000686297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt284 Step number 1 out of a maximum of 20 Point Number: 180 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22000 NET REACTION COORDINATE UP TO THIS POINT = 44.30376 # OF POINTS ALONG THE PATH = 284 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.240484 -1.222935 1.068172 2 6 0 -1.136770 -0.247182 1.088789 3 6 0 -1.265496 0.936785 0.197810 4 6 0 -2.561565 1.126142 -0.477847 5 6 0 -3.547987 0.214169 -0.403927 6 6 0 -3.372791 -1.008470 0.371261 7 1 0 -2.097338 -2.128685 1.657289 8 1 0 -2.675786 2.046423 -1.054957 9 1 0 -4.502387 0.352106 -0.908703 10 1 0 -4.190044 -1.728386 0.360612 11 6 0 -0.078576 -0.435077 1.894308 12 1 0 0.756237 0.253140 1.951732 13 1 0 0.025015 -1.279640 2.555175 14 6 0 -0.262673 1.805085 -0.005689 15 1 0 -0.343895 2.670025 -0.647284 16 1 0 0.717869 1.710541 0.450053 17 8 0 2.668408 0.533428 0.289872 18 16 0 2.944743 -0.466898 -0.657661 19 8 0 3.074244 -0.596253 -2.050797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473330 0.000000 3 C 2.524385 1.487343 0.000000 4 C 2.830446 2.523966 1.473826 0.000000 5 C 2.437603 2.873154 2.468608 1.345432 0.000000 6 C 1.346773 2.468642 2.873116 2.436317 1.458237 7 H 1.089924 2.187679 3.495590 3.920231 3.441215 8 H 3.922482 3.496404 2.188524 1.092255 2.131134 9 H 3.391902 3.959356 3.470402 2.133438 1.088442 10 H 2.134692 3.470834 3.960129 3.391649 2.184096 11 C 2.444804 1.343109 2.483725 3.772235 4.211914 12 H 3.455403 2.139736 2.762430 4.203903 4.906832 13 H 2.710513 2.136821 3.483551 4.655900 4.873817 14 C 3.772773 2.484699 1.342018 2.443113 3.671907 15 H 4.657786 3.486072 2.137207 2.707461 4.044337 16 H 4.211793 2.771344 2.143843 3.457919 4.600646 17 O 5.271411 3.965728 3.955600 5.319146 6.263134 18 S 5.516944 4.444898 4.519765 5.734940 6.533283 19 O 6.194112 5.264171 5.122478 6.099439 6.871893 6 7 8 9 10 6 C 0.000000 7 H 2.129678 0.000000 8 H 3.442715 5.012226 0.000000 9 H 2.182995 4.303824 2.495711 0.000000 10 H 1.089172 2.494199 4.306506 2.457065 0.000000 11 C 3.674276 2.645730 4.647742 5.295908 4.574827 12 H 4.597654 3.728630 4.902532 5.987071 5.560918 13 H 4.048222 2.455903 5.602685 5.929454 4.773280 14 C 4.210822 4.648230 2.642408 4.571844 5.295643 15 H 4.872676 5.604752 2.448018 4.768034 5.929143 16 H 4.912507 4.911463 3.727568 5.562611 5.993482 17 O 6.235395 5.627523 5.714728 7.272535 7.222130 18 S 6.423645 5.791642 6.169682 7.496235 7.316654 19 O 6.899315 6.545496 6.406112 7.720693 7.737344 11 12 13 14 15 11 C 0.000000 12 H 1.083445 0.000000 13 H 1.077387 1.802289 0.000000 14 C 2.943163 2.697816 4.019493 0.000000 15 H 4.021411 3.715711 5.098205 1.079983 0.000000 16 H 2.706266 2.092972 3.721931 1.085404 1.803358 17 O 3.325378 2.548869 3.925091 3.208692 3.810154 18 S 3.956516 3.480940 4.416750 3.984281 4.544835 19 O 5.052732 4.702643 5.565949 4.591721 4.931742 16 17 18 19 16 H 0.000000 17 O 2.283825 0.000000 18 S 3.305638 1.405288 0.000000 19 O 4.138605 2.630516 1.405109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8031793 0.4183644 0.4030072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.6841170164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000306 0.000217 -0.000098 Rot= 1.000000 -0.000046 -0.000021 -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) = -0.150338840245E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082072 -0.000356436 0.000387867 2 6 0.000086802 0.000002360 -0.000110796 3 6 -0.001142581 -0.000342871 0.000359998 4 6 0.001257344 0.001834010 -0.001127399 5 6 -0.001292292 -0.000719126 0.000206351 6 6 -0.000085016 -0.000374566 0.000063181 7 1 0.000032145 0.000143311 -0.000059087 8 1 0.000046636 -0.000851396 0.000615243 9 1 0.000008611 0.000024081 -0.000144931 10 1 0.000215785 0.000227026 0.000074160 11 6 -0.000055143 0.000297915 -0.000272143 12 1 0.000299690 0.000080410 -0.000103509 13 1 0.000076902 -0.000494324 0.000223918 14 6 0.000662938 0.000768255 -0.000716759 15 1 -0.000022237 -0.000162267 0.000301621 16 1 0.000063724 0.000021121 0.000189205 17 8 -0.000597206 0.001214810 0.001213132 18 16 0.000470925 -0.001552416 -0.002140178 19 8 0.000055045 0.000240102 0.001040127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002140178 RMS 0.000670728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt285 Step number 1 out of a maximum of 20 Point Number: 181 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22504 NET REACTION COORDINATE UP TO THIS POINT = 44.52880 # OF POINTS ALONG THE PATH = 285 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236142 -1.227596 1.061304 2 6 0 -1.137052 -0.244502 1.085689 3 6 0 -1.273173 0.942552 0.200524 4 6 0 -2.570928 1.133997 -0.469572 5 6 0 -3.555156 0.214867 -0.397239 6 6 0 -3.370124 -1.014042 0.366761 7 1 0 -2.085724 -2.136680 1.642068 8 1 0 -2.695770 2.057988 -1.029109 9 1 0 -4.512096 0.352378 -0.896938 10 1 0 -4.180775 -1.739889 0.349546 11 6 0 -0.078278 -0.429508 1.891180 12 1 0 0.753108 0.264050 1.950729 13 1 0 0.028799 -1.276844 2.551278 14 6 0 -0.269858 1.811515 -0.007846 15 1 0 -0.358611 2.679176 -0.640954 16 1 0 0.713493 1.714896 0.441492 17 8 0 2.669549 0.533389 0.289959 18 16 0 2.950550 -0.470056 -0.658302 19 8 0 3.081492 -0.605213 -2.048308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474810 0.000000 3 C 2.525430 1.486991 0.000000 4 C 2.834217 2.524895 1.473041 0.000000 5 C 2.438820 2.873555 2.468662 1.348606 0.000000 6 C 1.346815 2.468938 2.872821 2.439721 1.458818 7 H 1.089195 2.188578 3.495706 3.923235 3.442060 8 H 3.921243 3.493341 2.186316 1.087394 2.129530 9 H 3.392786 3.959545 3.470354 2.135815 1.088276 10 H 2.133224 3.470207 3.958769 3.394375 2.184069 11 C 2.445816 1.343148 2.483675 3.772400 4.211978 12 H 3.457123 2.140006 2.762136 4.202842 4.906782 13 H 2.711532 2.138432 3.485239 4.657925 4.874801 14 C 3.774328 2.484965 1.343561 2.442774 3.673431 15 H 4.656788 3.483556 2.135502 2.703941 4.043528 16 H 4.212217 2.771056 2.145092 3.457586 4.601622 17 O 5.268951 3.965920 3.964905 5.329186 6.270618 18 S 5.516583 4.449817 4.535734 5.752854 6.546868 19 O 6.191468 5.267653 5.139643 6.121039 6.887935 6 7 8 9 10 6 C 0.000000 7 H 2.129884 0.000000 8 H 3.441013 5.010248 0.000000 9 H 2.183607 4.304561 2.495119 0.000000 10 H 1.088258 2.493451 4.304625 2.457860 0.000000 11 C 3.674477 2.646948 4.644027 5.295630 4.574300 12 H 4.598208 3.730649 4.898205 5.986601 5.560824 13 H 4.048933 2.457069 5.600317 5.929949 4.773107 14 C 4.211383 4.648422 2.643630 4.573419 5.294854 15 H 4.870786 5.602462 2.449255 4.767700 5.926058 16 H 4.912088 4.910360 3.728734 5.563689 5.991482 17 O 6.235230 5.618727 5.731579 7.281314 7.217915 18 S 6.426320 5.782162 6.197535 7.511620 7.313278 19 O 6.900945 6.531798 6.442683 7.739846 7.731605 11 12 13 14 15 11 C 0.000000 12 H 1.084330 0.000000 13 H 1.079432 1.805446 0.000000 14 C 2.943669 2.697614 4.021973 0.000000 15 H 4.019229 3.712893 5.098090 1.077747 0.000000 16 H 2.706837 2.093877 3.724313 1.085458 1.803034 17 O 3.322896 2.550186 3.919702 3.219069 3.826324 18 S 3.959205 3.489227 4.414628 3.999961 4.568206 19 O 5.053176 4.708427 5.561134 4.608211 4.960057 16 17 18 19 16 H 0.000000 17 O 2.290213 0.000000 18 S 3.314813 1.408922 0.000000 19 O 4.146013 2.633173 1.402687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8011658 0.4170639 0.4021457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.5411739707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000290 0.000233 0.000028 Rot= 1.000000 -0.000142 -0.000041 -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) = -0.150188637023E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000691815 0.000717030 -0.000164790 2 6 -0.000605119 -0.000667746 0.000255692 3 6 0.000863423 0.000398087 -0.000291231 4 6 -0.002033021 -0.002391706 0.001155645 5 6 0.001465414 0.000964964 0.000068735 6 6 0.000272720 0.000338741 -0.000237771 7 1 0.000040996 -0.000025288 0.000123692 8 1 0.000033965 0.000869725 -0.000876101 9 1 0.000087162 0.000076262 -0.000062974 10 1 -0.000256093 0.000035478 0.000088687 11 6 0.000092457 -0.000063689 0.000210440 12 1 -0.000001729 -0.000307109 -0.000064122 13 1 0.000046425 0.000336726 -0.000497215 14 6 -0.000725758 -0.000806134 0.000594677 15 1 0.000139939 0.000624424 -0.000498018 16 1 0.000019669 -0.000047157 0.000067605 17 8 0.000111709 -0.001392891 -0.001453580 18 16 -0.000479871 0.001189148 0.002762917 19 8 0.000235897 0.000151136 -0.001182289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002762917 RMS 0.000801005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt286 Step number 1 out of a maximum of 20 Point Number: 182 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23212 NET REACTION COORDINATE UP TO THIS POINT = 44.76092 # OF POINTS ALONG THE PATH = 286 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231286 -1.228232 1.054839 2 6 0 -1.137753 -0.242083 1.083908 3 6 0 -1.279286 0.948097 0.203237 4 6 0 -2.582378 1.137545 -0.458076 5 6 0 -3.558852 0.214461 -0.393260 6 6 0 -3.367100 -1.016873 0.362863 7 1 0 -2.076625 -2.138687 1.631347 8 1 0 -2.710400 2.065742 -1.017447 9 1 0 -4.517604 0.350329 -0.890103 10 1 0 -4.175876 -1.745833 0.343933 11 6 0 -0.075254 -0.426449 1.884216 12 1 0 0.753629 0.268677 1.945142 13 1 0 0.038112 -1.276275 2.536490 14 6 0 -0.279668 1.819264 -0.006778 15 1 0 -0.369928 2.689464 -0.641047 16 1 0 0.706126 1.722767 0.436436 17 8 0 2.671034 0.532788 0.285067 18 16 0 2.952216 -0.473706 -0.655340 19 8 0 3.093279 -0.612485 -2.047976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472804 0.000000 3 C 2.523478 1.487327 0.000000 4 C 2.830031 2.523494 1.473524 0.000000 5 C 2.437373 2.872660 2.467884 1.345283 0.000000 6 C 1.346691 2.467832 2.871508 2.435415 1.457627 7 H 1.088673 2.185927 3.493349 3.918567 3.439962 8 H 3.920993 3.494991 2.187987 1.091254 2.129958 9 H 3.391446 3.958669 3.469787 2.133414 1.088356 10 H 2.134181 3.469729 3.958193 3.390623 2.183329 11 C 2.445240 1.342903 2.482893 3.770686 4.211071 12 H 3.455878 2.140076 2.761989 4.202300 4.905971 13 H 2.710677 2.135933 3.482447 4.654129 4.872770 14 C 3.771350 2.484966 1.342488 2.443539 3.671214 15 H 4.657148 3.486975 2.138249 2.708665 4.044289 16 H 4.209420 2.771236 2.143912 3.457874 4.599285 17 O 5.265595 3.968052 3.972934 5.340068 6.274786 18 S 5.510237 4.450447 4.545799 5.767735 6.552577 19 O 6.193351 5.277076 5.159719 6.148452 6.904547 6 7 8 9 10 6 C 0.000000 7 H 2.129048 0.000000 8 H 3.440788 5.009491 0.000000 9 H 2.182390 4.302475 2.494963 0.000000 10 H 1.088972 2.493718 4.304542 2.456322 0.000000 11 C 3.674148 2.645976 4.644852 5.294780 4.574751 12 H 4.597461 3.728834 4.899578 5.985914 5.560768 13 H 4.048137 2.456655 5.599452 5.928063 4.773416 14 C 4.208628 4.645200 2.643986 4.571448 5.292765 15 H 4.871120 5.602467 2.451227 4.768311 5.926828 16 H 4.909401 4.907377 3.728814 5.561533 5.989465 17 O 6.234306 5.611552 5.745113 7.286346 7.216354 18 S 6.423825 5.769778 6.216521 7.518800 7.309347 19 O 6.907400 6.526455 6.474379 7.758429 7.736041 11 12 13 14 15 11 C 0.000000 12 H 1.083494 0.000000 13 H 1.077273 1.802369 0.000000 14 C 2.942935 2.698520 4.018900 0.000000 15 H 4.021530 3.716311 5.098071 1.080598 0.000000 16 H 2.706613 2.095908 3.721656 1.085145 1.803709 17 O 3.319565 2.549912 3.908183 3.232157 3.841405 18 S 3.951854 3.485315 4.395895 4.015397 4.587209 19 O 5.053350 4.711200 5.549053 4.632134 4.987597 16 17 18 19 16 H 0.000000 17 O 2.302135 0.000000 18 S 3.325866 1.405865 0.000000 19 O 4.162236 2.633064 1.406625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8023705 0.4160721 0.4015113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.4893607201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000160 0.000242 -0.000260 Rot= 1.000000 -0.000077 -0.000032 -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) = -0.150236484204E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092748 -0.000190262 0.000164176 2 6 0.000353043 0.000442760 -0.000437537 3 6 -0.000484573 0.000088122 0.000227379 4 6 0.001289230 0.001785455 -0.001052229 5 6 -0.001515722 -0.000571199 0.000129134 6 6 -0.000250907 -0.000754317 0.000247741 7 1 0.000036501 -0.000417869 0.000281218 8 1 0.000087947 -0.000425050 0.000299982 9 1 -0.000048798 0.000066159 -0.000178625 10 1 0.000089451 0.000121979 0.000088741 11 6 0.000064860 0.000131447 -0.000090134 12 1 0.000221695 0.000087507 -0.000088255 13 1 0.000150888 -0.000533966 0.000330786 14 6 0.000158601 0.000697792 -0.000673559 15 1 -0.000019140 -0.000483805 0.000448532 16 1 0.000143364 -0.000029640 0.000181482 17 8 -0.000548256 0.000832371 0.000624270 18 16 0.000507744 -0.001364691 -0.003126731 19 8 -0.000143181 0.000517207 0.002623628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003126731 RMS 0.000763076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt287 Step number 1 out of a maximum of 20 Point Number: 183 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22657 NET REACTION COORDINATE UP TO THIS POINT = 44.98749 # OF POINTS ALONG THE PATH = 287 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.226372 -1.232213 1.047775 2 6 0 -1.134569 -0.241001 1.076973 3 6 0 -1.284161 0.953842 0.204651 4 6 0 -2.589326 1.144263 -0.451654 5 6 0 -3.564603 0.215143 -0.387036 6 6 0 -3.365364 -1.021402 0.360752 7 1 0 -2.066360 -2.145881 1.619966 8 1 0 -2.725865 2.075997 -0.997211 9 1 0 -4.525619 0.350070 -0.879419 10 1 0 -4.169810 -1.754302 0.338269 11 6 0 -0.069833 -0.426560 1.874638 12 1 0 0.756154 0.273185 1.935183 13 1 0 0.050489 -1.279924 2.523153 14 6 0 -0.287441 1.829073 -0.005250 15 1 0 -0.386744 2.702457 -0.629876 16 1 0 0.700960 1.733091 0.432057 17 8 0 2.669335 0.536366 0.282662 18 16 0 2.956125 -0.475511 -0.654094 19 8 0 3.095633 -0.625185 -2.040319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474920 0.000000 3 C 2.525363 1.486934 0.000000 4 C 2.833313 2.524277 1.473246 0.000000 5 C 2.438111 2.873405 2.469046 1.348557 0.000000 6 C 1.346753 2.469503 2.873563 2.439743 1.458741 7 H 1.089861 2.188983 3.496174 3.923029 3.441980 8 H 3.921188 3.493271 2.186828 1.088303 2.130393 9 H 3.391789 3.959300 3.470850 2.136108 1.088208 10 H 2.133759 3.471088 3.959656 3.394642 2.184275 11 C 2.446107 1.343267 2.483739 3.771865 4.211932 12 H 3.456758 2.139099 2.760601 4.200953 4.905611 13 H 2.713505 2.138963 3.485176 4.657766 4.875789 14 C 3.773565 2.484761 1.342959 2.442728 3.672919 15 H 4.656218 3.483750 2.135286 2.703904 4.042832 16 H 4.212055 2.771664 2.144678 3.457404 4.601099 17 O 5.261294 3.962943 3.976242 5.344368 6.278030 18 S 5.507016 4.448074 4.556371 5.780716 6.562638 19 O 6.182924 5.268749 5.168734 6.162269 6.913627 6 7 8 9 10 6 C 0.000000 7 H 2.130137 0.000000 8 H 3.441933 5.010870 0.000000 9 H 2.182923 4.304028 2.496361 0.000000 10 H 1.088477 2.494110 4.305773 2.457182 0.000000 11 C 3.675080 2.647082 4.643793 5.295471 4.575275 12 H 4.598010 3.730660 4.896277 5.985401 5.561112 13 H 4.051032 2.458999 5.600296 5.930863 4.775948 14 C 4.211031 4.648241 2.644026 4.573159 5.294467 15 H 4.870385 5.602614 2.449260 4.767209 5.925504 16 H 4.911955 4.910765 3.728742 5.563258 5.991253 17 O 6.233003 5.604430 5.754713 7.290576 7.212778 18 S 6.425662 5.760801 6.238023 7.530528 7.307465 19 O 6.904101 6.508177 6.501868 7.770604 7.727823 11 12 13 14 15 11 C 0.000000 12 H 1.084234 0.000000 13 H 1.078554 1.804389 0.000000 14 C 2.944353 2.697250 4.021552 0.000000 15 H 4.020419 3.713100 5.098247 1.078340 0.000000 16 H 2.709106 2.096130 3.724789 1.085074 1.802907 17 O 3.311292 2.541722 3.895775 3.239831 3.855424 18 S 3.943767 3.479191 4.380033 4.031479 4.612466 19 O 5.038503 4.699451 5.525111 4.648664 5.018914 16 17 18 19 16 H 0.000000 17 O 2.308457 0.000000 18 S 3.338176 1.408423 0.000000 19 O 4.172357 2.631952 1.401244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8023842 0.4154791 0.4011986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.4308464491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000154 0.000223 -0.000049 Rot= 1.000000 -0.000180 -0.000055 -0.000039 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) = -0.150185363468E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000806616 0.000377548 0.000144889 2 6 -0.000605118 -0.000931069 0.000413240 3 6 0.000111099 -0.000000676 -0.000100755 4 6 -0.001895012 -0.002084845 0.000715938 5 6 0.001366606 0.001090558 0.000132809 6 6 0.000331234 0.000301100 -0.000251222 7 1 0.000040835 0.000211130 -0.000098596 8 1 0.000034625 0.000477961 -0.000635668 9 1 0.000069162 0.000175666 -0.000097947 10 1 -0.000147775 0.000121572 0.000142529 11 6 0.000050503 0.000218741 -0.000337043 12 1 0.000107884 -0.000210770 0.000036406 13 1 -0.000098030 0.000075980 -0.000213313 14 6 -0.000278425 -0.000173254 0.000211305 15 1 0.000155889 0.000444603 -0.000342100 16 1 0.000169636 -0.000117935 0.000153318 17 8 -0.000026992 -0.001090671 -0.001111944 18 16 -0.000584946 0.001183583 0.003833513 19 8 0.000392210 -0.000069222 -0.002595359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003833513 RMS 0.000852451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt288 Step number 1 out of a maximum of 20 Point Number: 184 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23789 NET REACTION COORDINATE UP TO THIS POINT = 45.22538 # OF POINTS ALONG THE PATH = 288 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.220479 -1.232900 1.042685 2 6 0 -1.133024 -0.239850 1.073443 3 6 0 -1.289048 0.958853 0.206627 4 6 0 -2.597926 1.147251 -0.443326 5 6 0 -3.567006 0.215028 -0.383274 6 6 0 -3.361583 -1.022934 0.358878 7 1 0 -2.056340 -2.147733 1.609433 8 1 0 -2.738035 2.082196 -0.987396 9 1 0 -4.530096 0.349407 -0.872316 10 1 0 -4.164745 -1.758017 0.336582 11 6 0 -0.062012 -0.426793 1.862047 12 1 0 0.764119 0.272514 1.922153 13 1 0 0.062471 -1.284100 2.504060 14 6 0 -0.295332 1.838021 -0.002956 15 1 0 -0.397970 2.715544 -0.623050 16 1 0 0.695333 1.741694 0.430191 17 8 0 2.665392 0.538811 0.277863 18 16 0 2.954732 -0.478747 -0.648879 19 8 0 3.105822 -0.633873 -2.039483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472974 0.000000 3 C 2.523953 1.487482 0.000000 4 C 2.831221 2.524000 1.473463 0.000000 5 C 2.437825 2.872840 2.467864 1.346017 0.000000 6 C 1.346773 2.467853 2.871596 2.436474 1.457923 7 H 1.088607 2.186279 3.493921 3.919701 3.440296 8 H 3.921601 3.494998 2.187956 1.090764 2.130369 9 H 3.391940 3.958952 3.469861 2.133980 1.088468 10 H 2.134127 3.469744 3.958270 3.391719 2.183664 11 C 2.445433 1.343098 2.483153 3.771368 4.211697 12 H 3.456524 2.140555 2.762170 4.202856 4.906826 13 H 2.711107 2.136898 3.483625 4.655777 4.874135 14 C 3.772282 2.485540 1.343255 2.443978 3.671866 15 H 4.656868 3.486079 2.137369 2.707702 4.043868 16 H 4.210144 2.771855 2.144898 3.458605 4.599997 17 O 5.253155 3.958184 3.977324 5.347226 6.275725 18 S 5.496630 4.442208 4.561607 5.789485 6.563912 19 O 6.182885 5.273839 5.186200 6.184890 6.927503 6 7 8 9 10 6 C 0.000000 7 H 2.129019 0.000000 8 H 3.441380 5.010043 0.000000 9 H 2.182792 4.302820 2.495453 0.000000 10 H 1.088996 2.493471 4.305305 2.456858 0.000000 11 C 3.674517 2.646280 4.644938 5.295565 4.575108 12 H 4.598199 3.729662 4.899541 5.986960 5.561545 13 H 4.048971 2.456742 5.600450 5.929582 4.774088 14 C 4.209262 4.646201 2.644909 4.572198 5.293310 15 H 4.870668 5.602289 2.451486 4.768145 5.926401 16 H 4.909870 4.908153 3.730081 5.562383 5.989749 17 O 6.226559 5.593331 5.760203 7.289296 7.206221 18 S 6.419310 5.744243 6.251449 7.533818 7.300315 19 O 6.908750 6.500329 6.529516 7.786935 7.731139 11 12 13 14 15 11 C 0.000000 12 H 1.084036 0.000000 13 H 1.078263 1.803877 0.000000 14 C 2.943137 2.698016 4.020048 0.000000 15 H 4.020306 3.714418 5.097840 1.079397 0.000000 16 H 2.706680 2.095035 3.722482 1.085501 1.803611 17 O 3.298599 2.527734 3.879968 3.245410 3.864453 18 S 3.925326 3.460257 4.353709 4.043209 4.630850 19 O 5.029909 4.690380 5.507137 4.671782 5.049894 16 17 18 19 16 H 0.000000 17 O 2.313280 0.000000 18 S 3.346585 1.406411 0.000000 19 O 4.189638 2.634247 1.407364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8043315 0.4152164 0.4011013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.4312750179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000013 0.000197 -0.000256 Rot= 1.000000 -0.000139 -0.000046 -0.000026 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) = -0.150325075311E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076855 -0.000010136 -0.000025881 2 6 0.000513608 0.000371882 -0.000377429 3 6 0.000277466 0.000403043 0.000086685 4 6 0.000629015 0.001008245 -0.000548387 5 6 -0.000979750 -0.000133706 0.000256813 6 6 -0.000156107 -0.000563938 0.000071199 7 1 0.000059983 -0.000406543 0.000302755 8 1 0.000120090 -0.000352374 0.000064711 9 1 0.000047103 0.000039097 -0.000147916 10 1 0.000070182 0.000176254 0.000106493 11 6 0.000060458 -0.000088705 -0.000024985 12 1 0.000005964 -0.000070927 -0.000039249 13 1 0.000068848 -0.000070904 0.000031775 14 6 -0.000453403 -0.000146813 0.000104976 15 1 0.000069859 -0.000101079 -0.000032122 16 1 -0.000040563 -0.000093692 0.000061982 17 8 -0.000459254 0.000483378 0.000210234 18 16 0.000498177 -0.001119249 -0.003460054 19 8 -0.000254822 0.000676169 0.003358400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003460054 RMS 0.000730768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt289 Step number 1 out of a maximum of 20 Point Number: 185 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23124 NET REACTION COORDINATE UP TO THIS POINT = 45.45663 # OF POINTS ALONG THE PATH = 289 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217667 -1.233617 1.038462 2 6 0 -1.128963 -0.239931 1.064865 3 6 0 -1.292592 0.962965 0.206767 4 6 0 -2.603139 1.150148 -0.439459 5 6 0 -3.571609 0.215426 -0.377947 6 6 0 -3.362147 -1.023693 0.360656 7 1 0 -2.050186 -2.148613 1.605017 8 1 0 -2.747809 2.085072 -0.978374 9 1 0 -4.535464 0.347976 -0.864998 10 1 0 -4.164670 -1.758630 0.341038 11 6 0 -0.053633 -0.431502 1.846474 12 1 0 0.771984 0.268027 1.903742 13 1 0 0.077297 -1.291869 2.482176 14 6 0 -0.304231 1.847788 0.001598 15 1 0 -0.411669 2.728229 -0.614159 16 1 0 0.687556 1.752954 0.430760 17 8 0 2.662351 0.542582 0.275129 18 16 0 2.958398 -0.479462 -0.646941 19 8 0 3.107697 -0.645131 -2.030177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474241 0.000000 3 C 2.524372 1.486629 0.000000 4 C 2.831109 2.523590 1.473152 0.000000 5 C 2.437026 2.873251 2.468729 1.347377 0.000000 6 C 1.346597 2.469272 2.872899 2.437594 1.457677 7 H 1.089152 2.187118 3.494419 3.920136 3.440283 8 H 3.919487 3.493011 2.186628 1.088779 2.129492 9 H 3.390690 3.959073 3.470318 2.135052 1.088028 10 H 2.133743 3.470719 3.959033 3.392426 2.183016 11 C 2.445264 1.343111 2.483586 3.771881 4.212211 12 H 3.455670 2.139003 2.761365 4.202402 4.906696 13 H 2.711930 2.137851 3.484015 4.656622 4.875115 14 C 3.772451 2.483806 1.342336 2.442583 3.672114 15 H 4.657146 3.484768 2.136844 2.706178 4.044156 16 H 4.210609 2.770094 2.143652 3.456780 4.599835 17 O 5.249013 3.950958 3.977810 5.348379 6.276607 18 S 5.495542 4.437812 4.569500 5.799084 6.572383 19 O 6.174331 5.262391 5.191573 6.194115 6.934230 6 7 8 9 10 6 C 0.000000 7 H 2.129582 0.000000 8 H 3.440179 5.008460 0.000000 9 H 2.181829 4.302387 2.495208 0.000000 10 H 1.088375 2.494147 4.303764 2.455565 0.000000 11 C 3.674862 2.644427 4.644513 5.295893 4.574739 12 H 4.597901 3.727469 4.898693 5.986762 5.560570 13 H 4.050005 2.455525 5.600032 5.930449 4.774581 14 C 4.210128 4.646562 2.643431 4.572063 5.293814 15 H 4.871602 5.602952 2.450277 4.768041 5.927000 16 H 4.910680 4.908802 3.727961 5.561734 5.990273 17 O 6.225361 5.587409 5.763712 7.290151 7.204731 18 S 6.423452 5.739625 6.264782 7.542558 7.304141 19 O 6.907842 6.486821 6.545781 7.794987 7.729804 11 12 13 14 15 11 C 0.000000 12 H 1.083634 0.000000 13 H 1.077725 1.802901 0.000000 14 C 2.943048 2.696671 4.019487 0.000000 15 H 4.020797 3.713954 5.097800 1.079757 0.000000 16 H 2.706558 2.093278 3.721783 1.084811 1.803139 17 O 3.285504 2.510229 3.862483 3.252536 3.875240 18 S 3.910467 3.441676 4.330373 4.059735 4.652711 19 O 5.006802 4.665312 5.473841 4.688711 5.076476 16 17 18 19 16 H 0.000000 17 O 2.321430 0.000000 18 S 3.361822 1.407989 0.000000 19 O 4.202869 2.631242 1.401099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8086833 0.4149245 0.4008396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.4772593886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000086 0.000141 -0.000174 Rot= 1.000000 -0.000132 -0.000061 -0.000022 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) = -0.150413574353E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000698592 0.000138963 0.000222408 2 6 -0.000457916 -0.000718794 0.000291050 3 6 -0.000434413 -0.000140443 0.000084366 4 6 -0.000842036 -0.000757975 0.000093663 5 6 0.000307372 0.000796766 -0.000019430 6 6 0.000123643 -0.000299709 0.000107143 7 1 0.000014598 -0.000198383 0.000075681 8 1 0.000045104 0.000416321 -0.000498166 9 1 -0.000101769 0.000216249 -0.000183389 10 1 -0.000150880 -0.000040975 0.000130497 11 6 0.000070874 0.000101952 -0.000466392 12 1 0.000316301 0.000118268 0.000073483 13 1 -0.000079284 -0.000235452 0.000149205 14 6 0.000330239 0.000744139 -0.000531958 15 1 0.000069330 -0.000128082 0.000109056 16 1 0.000321731 -0.000085845 0.000263315 17 8 -0.000120982 -0.000773463 -0.000759867 18 16 -0.000543319 0.001002223 0.003621052 19 8 0.000432817 -0.000155761 -0.002761716 ------------------------------------------------------------------- Cartesian Forces: Max 0.003621052 RMS 0.000717686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt290 Step number 1 out of a maximum of 20 Point Number: 186 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23944 NET REACTION COORDINATE UP TO THIS POINT = 45.69606 # OF POINTS ALONG THE PATH = 290 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212217 -1.235027 1.034949 2 6 0 -1.125630 -0.240638 1.059119 3 6 0 -1.295546 0.966962 0.207321 4 6 0 -2.608173 1.152775 -0.435708 5 6 0 -3.574007 0.216213 -0.373664 6 6 0 -3.360158 -1.024242 0.362709 7 1 0 -2.042000 -2.151739 1.597679 8 1 0 -2.755081 2.089456 -0.974622 9 1 0 -4.539972 0.348839 -0.857643 10 1 0 -4.162778 -1.759802 0.346042 11 6 0 -0.042920 -0.435192 1.830195 12 1 0 0.784590 0.264082 1.883652 13 1 0 0.092441 -1.299325 2.461216 14 6 0 -0.309544 1.857202 0.004058 15 1 0 -0.423106 2.741763 -0.602606 16 1 0 0.683663 1.763251 0.431725 17 8 0 2.654807 0.546602 0.271056 18 16 0 2.955465 -0.481738 -0.640611 19 8 0 3.116089 -0.653300 -2.028181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473114 0.000000 3 C 2.524679 1.487524 0.000000 4 C 2.832174 2.524687 1.473433 0.000000 5 C 2.438188 2.873349 2.468310 1.346786 0.000000 6 C 1.346887 2.468226 2.872570 2.437695 1.458323 7 H 1.089037 2.186799 3.495223 3.921101 3.440993 8 H 3.922405 3.495791 2.187973 1.090587 2.130922 9 H 3.392488 3.959696 3.470234 2.134523 1.088537 10 H 2.134167 3.469957 3.959230 3.392791 2.183864 11 C 2.444995 1.343380 2.483712 3.773126 4.213063 12 H 3.456657 2.140920 2.762443 4.204765 4.908680 13 H 2.711055 2.137847 3.484624 4.658142 4.876089 14 C 3.774225 2.485977 1.343891 2.444035 3.673178 15 H 4.658043 3.485626 2.137067 2.706891 4.044626 16 H 4.211849 2.771775 2.145158 3.458513 4.601059 17 O 5.238860 3.941128 3.973167 5.344710 6.270801 18 S 5.484513 4.427476 4.570428 5.802386 6.572093 19 O 6.173493 5.262498 5.204348 6.210077 6.946284 6 7 8 9 10 6 C 0.000000 7 H 2.129305 0.000000 8 H 3.442338 5.011283 0.000000 9 H 2.183248 4.303645 2.495850 0.000000 10 H 1.088818 2.493573 4.306106 2.457132 0.000000 11 C 3.674855 2.645169 4.647221 5.297419 4.574989 12 H 4.599129 3.729288 4.902141 5.989394 5.562086 13 H 4.049672 2.455229 5.603321 5.932160 4.774190 14 C 4.211602 4.648940 2.644316 4.573205 5.295949 15 H 4.872464 5.604323 2.449899 4.768618 5.928673 16 H 4.911962 4.910788 3.729502 5.563218 5.992265 17 O 6.217375 5.576824 5.761858 7.285459 7.197540 18 S 6.417792 5.724815 6.271597 7.544437 7.299062 19 O 6.913445 6.480591 6.565312 7.809590 7.735838 11 12 13 14 15 11 C 0.000000 12 H 1.084719 0.000000 13 H 1.078534 1.804687 0.000000 14 C 2.942947 2.695929 4.020308 0.000000 15 H 4.019466 3.711996 5.097371 1.078604 0.000000 16 H 2.704958 2.089446 3.721256 1.085443 1.803404 17 O 3.266890 2.485557 3.843171 3.252128 3.880151 18 S 3.885533 3.411869 4.299614 4.067742 4.669812 19 O 4.991390 4.645418 5.451098 4.708245 5.107310 16 17 18 19 16 H 0.000000 17 O 2.321951 0.000000 18 S 3.369119 1.406775 0.000000 19 O 4.219899 2.634205 1.407331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8111811 0.4151597 0.4009513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.4818678202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000109 0.000158 -0.000230 Rot= 1.000000 -0.000147 -0.000058 -0.000012 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) = -0.150556048504E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191029 0.000032315 0.000011407 2 6 0.000605696 0.000232472 -0.000125988 3 6 0.000791154 0.000656400 -0.000118165 4 6 -0.000017171 0.000235085 -0.000190987 5 6 -0.000297977 0.000194801 0.000268910 6 6 0.000029458 -0.000137389 -0.000033511 7 1 0.000058880 -0.000230631 0.000149395 8 1 0.000108663 -0.000349443 0.000005149 9 1 0.000110266 0.000037731 -0.000078907 10 1 0.000037496 0.000125785 0.000071091 11 6 0.000103582 -0.000015907 -0.000282092 12 1 -0.000215184 -0.000187955 0.000049113 13 1 -0.000041501 0.000124793 -0.000062977 14 6 -0.001000156 -0.000820836 0.000561439 15 1 0.000099845 0.000155730 -0.000326635 16 1 0.000000726 -0.000131642 0.000035242 17 8 -0.000371921 0.000266124 0.000024880 18 16 0.000460440 -0.000886526 -0.003249160 19 8 -0.000271267 0.000699093 0.003291797 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291797 RMS 0.000696102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt291 Step number 1 out of a maximum of 20 Point Number: 187 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24006 NET REACTION COORDINATE UP TO THIS POINT = 45.93612 # OF POINTS ALONG THE PATH = 291 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211317 -1.234224 1.033269 2 6 0 -1.121730 -0.241765 1.050313 3 6 0 -1.298027 0.969324 0.205716 4 6 0 -2.612584 1.153491 -0.433557 5 6 0 -3.578462 0.217266 -0.368152 6 6 0 -3.362580 -1.022195 0.367587 7 1 0 -2.039084 -2.150195 1.596540 8 1 0 -2.761331 2.088206 -0.972747 9 1 0 -4.545403 0.349136 -0.849561 10 1 0 -4.166963 -1.755662 0.357543 11 6 0 -0.033049 -0.441634 1.811281 12 1 0 0.795005 0.255663 1.860760 13 1 0 0.106747 -1.308001 2.436983 14 6 0 -0.317796 1.864788 0.008579 15 1 0 -0.433634 2.751948 -0.596202 16 1 0 0.676572 1.772144 0.433329 17 8 0 2.649690 0.549291 0.268873 18 16 0 2.959030 -0.481939 -0.638208 19 8 0 3.119964 -0.661261 -2.019156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473928 0.000000 3 C 2.524790 1.486997 0.000000 4 C 2.830861 2.524134 1.473311 0.000000 5 C 2.437188 2.873722 2.468865 1.346741 0.000000 6 C 1.346660 2.469128 2.873104 2.436788 1.457457 7 H 1.089009 2.186779 3.494989 3.919761 3.440140 8 H 3.919841 3.494256 2.186762 1.089286 2.129237 9 H 3.391170 3.959825 3.470402 2.134440 1.088173 10 H 2.133789 3.470627 3.959721 3.391917 2.182983 11 C 2.445067 1.343223 2.483709 3.773291 4.213553 12 H 3.455789 2.139658 2.762113 4.204955 4.908842 13 H 2.710956 2.137491 3.483985 4.657650 4.876062 14 C 3.773498 2.483765 1.342227 2.442842 3.672627 15 H 4.658851 3.485227 2.137287 2.707276 4.045560 16 H 4.211660 2.769547 2.143682 3.457278 4.600579 17 O 5.233987 3.931924 3.970502 5.343219 6.269443 18 S 5.485641 4.422826 4.576123 5.810283 6.580320 19 O 6.169939 5.252579 5.208407 6.218485 6.954605 6 7 8 9 10 6 C 0.000000 7 H 2.129401 0.000000 8 H 3.439853 5.008684 0.000000 9 H 2.181987 4.302522 2.494484 0.000000 10 H 1.088626 2.493719 4.303579 2.455706 0.000000 11 C 3.675198 2.643761 4.646980 5.297805 4.574852 12 H 4.598696 3.726933 4.902499 5.989535 5.561135 13 H 4.049730 2.453616 5.602352 5.932114 4.773790 14 C 4.211207 4.648068 2.642683 4.572336 5.295802 15 H 4.873579 5.605050 2.449594 4.769102 5.930086 16 H 4.911965 4.910457 3.727750 5.562354 5.992578 17 O 6.215038 5.570864 5.760992 7.284251 7.196348 18 S 6.423881 5.723488 6.280134 7.553268 7.307097 19 O 6.917383 6.473481 6.576030 7.819636 7.742462 11 12 13 14 15 11 C 0.000000 12 H 1.083672 0.000000 13 H 1.077793 1.802991 0.000000 14 C 2.941156 2.694102 4.017957 0.000000 15 H 4.019379 3.711826 5.096607 1.079921 0.000000 16 H 2.702430 2.085977 3.718417 1.085249 1.803471 17 O 3.249314 2.461743 3.823191 3.256419 3.886765 18 S 3.867060 3.387019 4.274891 4.082040 4.687212 19 O 4.966082 4.615185 5.418018 4.723434 5.128630 16 17 18 19 16 H 0.000000 17 O 2.327147 0.000000 18 S 3.382114 1.407807 0.000000 19 O 4.231585 2.630906 1.401811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8188923 0.4149863 0.4005779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.5756729145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000067 0.000081 -0.000220 Rot= 1.000000 -0.000089 -0.000067 -0.000005 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) = -0.150719060625E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502543 0.000166559 0.000185176 2 6 -0.000171543 -0.000418428 0.000122420 3 6 -0.000650394 -0.000362350 0.000268121 4 6 -0.000088802 -0.000056542 -0.000194190 5 6 -0.000256630 0.000442725 0.000019905 6 6 -0.000021116 -0.000500901 0.000315524 7 1 0.000024148 -0.000272121 0.000114247 8 1 0.000035144 0.000294712 -0.000301175 9 1 -0.000074442 0.000151737 -0.000174340 10 1 -0.000028256 -0.000017425 0.000036713 11 6 -0.000169784 -0.000108674 -0.000395928 12 1 0.000297659 0.000207987 0.000077135 13 1 -0.000050528 -0.000196822 0.000151692 14 6 0.000609480 0.000861703 -0.000627905 15 1 0.000045494 -0.000230303 0.000156164 16 1 0.000154418 -0.000065563 0.000209473 17 8 -0.000119465 -0.000568238 -0.000535994 18 16 -0.000422912 0.000795788 0.002692516 19 8 0.000384987 -0.000123845 -0.002119555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002692516 RMS 0.000554910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt292 Step number 1 out of a maximum of 20 Point Number: 188 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24227 NET REACTION COORDINATE UP TO THIS POINT = 46.17839 # OF POINTS ALONG THE PATH = 292 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.208708 -1.234342 1.032274 2 6 0 -1.118467 -0.243437 1.042986 3 6 0 -1.300559 0.971494 0.204925 4 6 0 -2.616028 1.154860 -0.432620 5 6 0 -3.582403 0.219078 -0.362150 6 6 0 -3.364334 -1.020446 0.374382 7 1 0 -2.034637 -2.151133 1.593648 8 1 0 -2.765432 2.089117 -0.973977 9 1 0 -4.550971 0.351264 -0.840832 10 1 0 -4.170072 -1.752123 0.369555 11 6 0 -0.022910 -0.448588 1.792818 12 1 0 0.808257 0.247243 1.836686 13 1 0 0.120886 -1.317784 2.414158 14 6 0 -0.322228 1.872184 0.009422 15 1 0 -0.443693 2.761998 -0.588083 16 1 0 0.672420 1.781068 0.433943 17 8 0 2.640966 0.552008 0.266074 18 16 0 2.957665 -0.483082 -0.632722 19 8 0 3.131178 -0.666412 -2.016213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473307 0.000000 3 C 2.524867 1.487131 0.000000 4 C 2.831980 2.524942 1.473277 0.000000 5 C 2.438008 2.873900 2.468707 1.347046 0.000000 6 C 1.346864 2.468743 2.873274 2.437861 1.458236 7 H 1.089012 2.186756 3.495457 3.920889 3.440731 8 H 3.921780 3.495917 2.187406 1.090057 2.130450 9 H 3.392472 3.960368 3.470370 2.134574 1.088455 10 H 2.134067 3.470149 3.959709 3.392504 2.183205 11 C 2.444085 1.343347 2.484034 3.774637 4.214220 12 H 3.456046 2.140793 2.763022 4.207047 4.910557 13 H 2.709904 2.137834 3.484539 4.659272 4.876903 14 C 3.775651 2.485579 1.344097 2.443660 3.674175 15 H 4.659567 3.485447 2.137518 2.706677 4.045860 16 H 4.213264 2.770709 2.144879 3.457883 4.601857 17 O 5.224696 3.920416 3.964256 5.337377 6.263850 18 S 5.479783 4.413647 4.577108 5.812827 6.583215 19 O 6.174966 5.253294 5.220775 6.233393 6.970809 6 7 8 9 10 6 C 0.000000 7 H 2.129121 0.000000 8 H 3.441821 5.010637 0.000000 9 H 2.183218 4.303559 2.495196 0.000000 10 H 1.088388 2.493531 4.305022 2.456493 0.000000 11 C 3.674792 2.642986 4.649357 5.298982 4.574258 12 H 4.599553 3.727375 4.905464 5.991765 5.561808 13 H 4.049180 2.452343 5.605111 5.933543 4.772984 14 C 4.213658 4.650720 2.642609 4.573663 5.298226 15 H 4.874767 5.606239 2.447888 4.769197 5.931295 16 H 4.914001 4.912767 3.727728 5.563560 5.994773 17 O 6.208701 5.561537 5.755829 7.279388 7.190964 18 S 6.424226 5.715085 6.283829 7.557715 7.308875 19 O 6.930509 6.474654 6.591601 7.837895 7.757507 11 12 13 14 15 11 C 0.000000 12 H 1.084870 0.000000 13 H 1.078074 1.804235 0.000000 14 C 2.942121 2.693942 4.019329 0.000000 15 H 4.019155 3.710913 5.096747 1.078673 0.000000 16 H 2.702108 2.082968 3.718645 1.085285 1.803461 17 O 3.229299 2.432802 3.802788 3.254113 3.889571 18 S 3.842950 3.354296 4.245883 4.088683 4.701253 19 O 4.950196 4.590812 5.395770 4.740642 5.154926 16 17 18 19 16 H 0.000000 17 O 2.326788 0.000000 18 S 3.389173 1.406963 0.000000 19 O 4.247225 2.633190 1.406330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246764 0.4150642 0.4002823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.5933580075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= 0.000045 0.000077 -0.000250 Rot= 1.000000 -0.000103 -0.000068 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) = -0.150855889698E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173608 0.000085191 0.000054273 2 6 0.000284258 -0.000022634 0.000092659 3 6 0.001001658 0.000861244 -0.000317605 4 6 -0.000275087 -0.000151591 -0.000032520 5 6 -0.000013551 0.000349079 0.000163430 6 6 0.000136463 0.000083077 -0.000023600 7 1 0.000064248 -0.000264004 0.000144563 8 1 0.000049088 -0.000084516 -0.000079735 9 1 0.000074174 0.000049085 -0.000072950 10 1 -0.000072404 -0.000075037 0.000049402 11 6 0.000164600 0.000139996 -0.000360953 12 1 -0.000181093 -0.000102513 0.000098847 13 1 -0.000066148 -0.000038836 0.000047218 14 6 -0.001092263 -0.000938578 0.000438005 15 1 0.000071634 0.000128436 -0.000262827 16 1 0.000103729 -0.000124606 0.000076903 17 8 -0.000269267 0.000167553 -0.000015539 18 16 0.000362446 -0.000606873 -0.002280005 19 8 -0.000168877 0.000545526 0.002280436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280436 RMS 0.000535416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt293 Step number 1 out of a maximum of 20 Point Number: 189 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24463 NET REACTION COORDINATE UP TO THIS POINT = 46.42302 # OF POINTS ALONG THE PATH = 293 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.208415 -1.234029 1.031250 2 6 0 -1.115628 -0.245216 1.034593 3 6 0 -1.302591 0.972842 0.201386 4 6 0 -2.621627 1.156315 -0.429693 5 6 0 -3.588585 0.222010 -0.353985 6 6 0 -3.367963 -1.017452 0.381229 7 1 0 -2.032022 -2.151656 1.591693 8 1 0 -2.772416 2.089813 -0.971736 9 1 0 -4.559554 0.355380 -0.827461 10 1 0 -4.175740 -1.747677 0.383202 11 6 0 -0.013782 -0.454700 1.774099 12 1 0 0.817942 0.239480 1.814641 13 1 0 0.132440 -1.325898 2.392154 14 6 0 -0.328556 1.876387 0.009692 15 1 0 -0.451402 2.768134 -0.586368 16 1 0 0.668205 1.785054 0.430788 17 8 0 2.632501 0.552745 0.264342 18 16 0 2.961503 -0.483365 -0.630086 19 8 0 3.141194 -0.670789 -2.008501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473752 0.000000 3 C 2.525762 1.487567 0.000000 4 C 2.831756 2.525164 1.473696 0.000000 5 C 2.437990 2.874363 2.469404 1.346724 0.000000 6 C 1.346843 2.469058 2.873914 2.437186 1.457902 7 H 1.089610 2.187385 3.496786 3.921264 3.441343 8 H 3.921476 3.496092 2.187287 1.089939 2.129892 9 H 3.392474 3.960882 3.470965 2.134310 1.088461 10 H 2.134049 3.470732 3.960968 3.392526 2.183543 11 C 2.444502 1.343435 2.484417 3.775304 4.214961 12 H 3.455976 2.140584 2.763525 4.208118 4.911285 13 H 2.709262 2.137410 3.484679 4.659302 4.876815 14 C 3.775201 2.484171 1.342343 2.443305 3.673829 15 H 4.660589 3.485540 2.137323 2.707838 4.047057 16 H 4.213118 2.769231 2.143910 3.458141 4.602091 17 O 5.216816 3.908772 3.957953 5.334027 6.260481 18 S 5.481932 4.410314 4.581962 5.822374 6.593742 19 O 6.178644 5.249959 5.228034 6.248283 6.987448 6 7 8 9 10 6 C 0.000000 7 H 2.129878 0.000000 8 H 3.440972 5.010929 0.000000 9 H 2.183000 4.304179 2.494582 0.000000 10 H 1.088914 2.493827 4.304824 2.456800 0.000000 11 C 3.675229 2.643146 4.650184 5.299848 4.574743 12 H 4.599603 3.726866 4.906964 5.992629 5.561894 13 H 4.048677 2.451022 5.605446 5.933585 4.772232 14 C 4.213116 4.650769 2.642197 4.573362 5.298507 15 H 4.875780 5.607730 2.448619 4.770369 5.933237 16 H 4.913975 4.912903 3.727979 5.563868 5.995519 17 O 6.203608 5.552785 5.753572 7.277131 7.187364 18 S 6.431963 5.714437 6.294107 7.570254 7.318843 19 O 6.942630 6.474298 6.608070 7.858079 7.772866 11 12 13 14 15 11 C 0.000000 12 H 1.084110 0.000000 13 H 1.078128 1.803842 0.000000 14 C 2.940439 2.692909 4.017870 0.000000 15 H 4.018703 3.710817 5.096427 1.079625 0.000000 16 H 2.699275 2.079968 3.716453 1.085908 1.804043 17 O 3.208913 2.407112 3.782485 3.253418 3.891286 18 S 3.825342 3.330773 4.224618 4.099052 4.714029 19 O 4.930378 4.565359 5.370990 4.753985 5.172562 16 17 18 19 16 H 0.000000 17 O 2.324811 0.000000 18 S 3.395642 1.407752 0.000000 19 O 4.254053 2.630896 1.402656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8345942 0.4147292 0.3995460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.6597693689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000105 0.000036 -0.000216 Rot= 1.000000 -0.000068 -0.000078 0.000007 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) = -0.150969036931E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173651 0.000104885 0.000131041 2 6 0.000121883 -0.000154100 0.000037206 3 6 -0.000787751 -0.000559321 0.000380164 4 6 0.000212224 0.000059987 -0.000199211 5 6 -0.000214220 0.000234698 0.000125252 6 6 -0.000011518 -0.000344394 0.000249503 7 1 -0.000017358 0.000010069 -0.000034247 8 1 0.000025278 0.000027711 -0.000062320 9 1 0.000059247 0.000046152 -0.000083454 10 1 0.000100472 0.000092363 -0.000010839 11 6 -0.000481314 -0.000119709 -0.000219107 12 1 0.000158291 0.000130443 0.000040490 13 1 -0.000001587 -0.000055594 0.000013626 14 6 0.000723345 0.000572031 -0.000502484 15 1 0.000035673 -0.000133813 0.000116409 16 1 -0.000100819 -0.000034311 0.000085739 17 8 -0.000021687 -0.000434766 -0.000438536 18 16 -0.000283361 0.000593717 0.001698125 19 8 0.000309551 -0.000036049 -0.001327357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698125 RMS 0.000389624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt294 Step number 1 out of a maximum of 20 Point Number: 190 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24692 NET REACTION COORDINATE UP TO THIS POINT = 46.66994 # OF POINTS ALONG THE PATH = 294 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211077 -1.232387 1.032927 2 6 0 -1.116217 -0.246536 1.028921 3 6 0 -1.307098 0.972593 0.199674 4 6 0 -2.627071 1.156990 -0.427889 5 6 0 -3.595960 0.225154 -0.345431 6 6 0 -3.374536 -1.013511 0.390799 7 1 0 -2.032994 -2.149826 1.591123 8 1 0 -2.778296 2.089200 -0.971155 9 1 0 -4.568669 0.359558 -0.815011 10 1 0 -4.183729 -1.740808 0.397644 11 6 0 -0.010478 -0.460361 1.760720 12 1 0 0.823841 0.232043 1.796409 13 1 0 0.139075 -1.332367 2.375772 14 6 0 -0.332275 1.877285 0.004411 15 1 0 -0.458675 2.769607 -0.587698 16 1 0 0.664698 1.785856 0.423398 17 8 0 2.626754 0.549856 0.263720 18 16 0 2.965450 -0.484168 -0.628072 19 8 0 3.161130 -0.668638 -2.007540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473308 0.000000 3 C 2.524564 1.486729 0.000000 4 C 2.831282 2.524849 1.473148 0.000000 5 C 2.437662 2.874102 2.468743 1.346798 0.000000 6 C 1.346800 2.468897 2.873227 2.437217 1.457859 7 H 1.088573 2.186108 3.494647 3.919741 3.440005 8 H 3.920589 3.495493 2.186795 1.089505 2.129501 9 H 3.392256 3.960664 3.470337 2.134377 1.088454 10 H 2.133877 3.470013 3.959386 3.391448 2.182347 11 C 2.443019 1.343097 2.484239 3.775234 4.214437 12 H 3.455168 2.140538 2.763853 4.208542 4.911433 13 H 2.708587 2.137474 3.484201 4.659289 4.876608 14 C 3.775950 2.484915 1.344201 2.443726 3.674720 15 H 4.659752 3.484672 2.137530 2.707030 4.046664 16 H 4.213240 2.769283 2.144628 3.457731 4.602183 17 O 5.212741 3.902512 3.957019 5.333817 6.260884 18 S 5.487730 4.411587 4.589334 5.831789 6.605689 19 O 6.198617 5.262505 5.246951 6.271481 7.015677 6 7 8 9 10 6 C 0.000000 7 H 2.128784 0.000000 8 H 3.440528 5.009000 0.000000 9 H 2.182945 4.303038 2.494289 0.000000 10 H 1.088027 2.493461 4.303233 2.455656 0.000000 11 C 3.674172 2.640763 4.650184 5.299411 4.573132 12 H 4.599295 3.725178 4.907529 5.992907 5.560975 13 H 4.048116 2.449857 5.605363 5.933511 4.771420 14 C 4.214421 4.650562 2.641903 4.574055 5.298955 15 H 4.875621 5.605940 2.447577 4.769912 5.932181 16 H 4.914562 4.912302 3.727063 5.563821 5.995436 17 O 6.202881 5.546488 5.754047 7.278322 7.186637 18 S 6.443114 5.716965 6.303217 7.583519 7.330893 19 O 6.970358 6.490240 6.629973 7.888542 7.802654 11 12 13 14 15 11 C 0.000000 12 H 1.084797 0.000000 13 H 1.077520 1.803314 0.000000 14 C 2.941558 2.693453 4.018382 0.000000 15 H 4.018537 3.710532 5.095650 1.078336 0.000000 16 H 2.699959 2.079621 3.716363 1.085295 1.803343 17 O 3.196332 2.387600 3.767236 3.253485 3.895135 18 S 3.816155 3.313240 4.210809 4.105056 4.723697 19 O 4.929732 4.554577 5.365330 4.767971 5.190420 16 17 18 19 16 H 0.000000 17 O 2.324404 0.000000 18 S 3.398832 1.406846 0.000000 19 O 4.262179 2.632282 1.405436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8441934 0.4136488 0.3980557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.6256067727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000241 0.000004 -0.000193 Rot= 1.000000 -0.000011 -0.000068 0.000012 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) = -0.151038878228E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149429 0.000095218 -0.000085369 2 6 -0.000115221 -0.000137477 0.000198792 3 6 0.001193365 0.001031851 -0.000433099 4 6 -0.000095523 -0.000014140 0.000040972 5 6 -0.000238264 0.000295189 0.000046548 6 6 0.000179166 -0.000039834 0.000004544 7 1 0.000042348 -0.000458278 0.000303397 8 1 0.000017185 0.000212361 -0.000201869 9 1 0.000055496 0.000054027 -0.000088625 10 1 -0.000197903 -0.000241131 0.000084294 11 6 0.000280798 0.000300350 -0.000188815 12 1 -0.000043558 0.000019657 0.000065764 13 1 -0.000057574 -0.000288774 0.000174438 14 6 -0.001104927 -0.001115470 0.000398311 15 1 0.000025185 0.000277069 -0.000298257 16 1 0.000139463 -0.000115670 0.000092466 17 8 -0.000193733 0.000282106 0.000080475 18 16 0.000342772 -0.000548862 -0.001605397 19 8 -0.000079647 0.000391807 0.001411431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605397 RMS 0.000457251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt295 Step number 1 out of a maximum of 20 Point Number: 191 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24754 NET REACTION COORDINATE UP TO THIS POINT = 46.91748 # OF POINTS ALONG THE PATH = 295 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211582 -1.233701 1.030982 2 6 0 -1.116254 -0.248009 1.023063 3 6 0 -1.309205 0.972912 0.194753 4 6 0 -2.634811 1.160693 -0.422156 5 6 0 -3.604718 0.230178 -0.333957 6 6 0 -3.379179 -1.011407 0.397167 7 1 0 -2.030458 -2.154413 1.586362 8 1 0 -2.788575 2.095125 -0.962846 9 1 0 -4.581472 0.368092 -0.794742 10 1 0 -4.189531 -1.739091 0.408191 11 6 0 -0.006712 -0.462414 1.749492 12 1 0 0.826957 0.230587 1.783627 13 1 0 0.143666 -1.335872 2.363767 14 6 0 -0.336172 1.876020 -0.003051 15 1 0 -0.463182 2.769138 -0.596625 16 1 0 0.664278 1.782611 0.409733 17 8 0 2.617887 0.546517 0.263524 18 16 0 2.971177 -0.485086 -0.627001 19 8 0 3.177979 -0.667431 -2.002784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473565 0.000000 3 C 2.526401 1.487944 0.000000 4 C 2.832641 2.525691 1.474133 0.000000 5 C 2.438612 2.874477 2.469933 1.346981 0.000000 6 C 1.347004 2.468877 2.874594 2.437908 1.458404 7 H 1.090396 2.188024 3.498134 3.922922 3.442701 8 H 3.922927 3.497252 2.188134 1.090483 2.130638 9 H 3.393433 3.961279 3.471690 2.134602 1.088757 10 H 2.134378 3.470796 3.961918 3.393431 2.184218 11 C 2.443888 1.343410 2.484725 3.775901 4.214983 12 H 3.455912 2.140930 2.763830 4.208849 4.911609 13 H 2.708126 2.137366 3.485103 4.659843 4.876536 14 C 3.775811 2.484540 1.342209 2.443580 3.674465 15 H 4.661408 3.486125 2.137396 2.708045 4.047785 16 H 4.213628 2.769456 2.143937 3.458730 4.602983 17 O 5.204031 3.892555 3.950772 5.332749 6.259223 18 S 5.492752 4.414297 4.595946 5.846166 6.621169 19 O 6.210617 5.269925 5.258776 6.295153 7.042419 6 7 8 9 10 6 C 0.000000 7 H 2.130657 0.000000 8 H 3.442237 5.013161 0.000000 9 H 2.183844 4.305852 2.495071 0.000000 10 H 1.089181 2.494429 4.306232 2.457822 0.000000 11 C 3.674739 2.642919 4.651509 5.300121 4.574381 12 H 4.599609 3.727191 4.908328 5.993162 5.562068 13 H 4.047621 2.449731 5.606793 5.933515 4.771107 14 C 4.213942 4.652014 2.642630 4.574188 5.299673 15 H 4.876801 5.609201 2.448645 4.771224 5.934599 16 H 4.914900 4.913880 3.728784 5.565026 5.996820 17 O 6.197564 5.536428 5.756041 7.278910 7.182331 18 S 6.453911 5.718565 6.320208 7.602536 7.343017 19 O 6.991024 6.497762 6.656798 7.920906 7.825693 11 12 13 14 15 11 C 0.000000 12 H 1.084629 0.000000 13 H 1.078368 1.804783 0.000000 14 C 2.940786 2.693054 4.018498 0.000000 15 H 4.019397 3.711374 5.097380 1.079870 0.000000 16 H 2.699133 2.079141 3.716749 1.086285 1.804759 17 O 3.180340 2.370223 3.751823 3.250401 3.895239 18 S 3.809995 3.304693 4.202779 4.111289 4.731355 19 O 4.925837 4.546499 5.359164 4.776749 5.200514 16 17 18 19 16 H 0.000000 17 O 2.316441 0.000000 18 S 3.396918 1.407854 0.000000 19 O 4.259301 2.631259 1.403138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8543227 0.4127210 0.3966864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.5971407899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000256 0.000029 -0.000159 Rot= 1.000000 -0.000013 -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) = -0.151105839415E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125960 -0.000107600 0.000090385 2 6 0.000216009 0.000052094 -0.000057082 3 6 -0.001183897 -0.000762806 0.000435795 4 6 0.000152727 -0.000063570 -0.000061914 5 6 0.000026672 0.000212319 0.000203523 6 6 0.000060870 -0.000195382 0.000097868 7 1 -0.000102087 0.000377891 -0.000218290 8 1 0.000073616 -0.000253613 0.000094897 9 1 0.000227087 -0.000027606 -0.000009409 10 1 0.000208197 0.000232915 -0.000009452 11 6 -0.000476118 -0.000057320 -0.000016189 12 1 0.000035809 -0.000017459 0.000021931 13 1 0.000027983 0.000067029 -0.000073106 14 6 0.000904638 0.000653480 -0.000599711 15 1 0.000052908 -0.000227122 0.000239921 16 1 -0.000251973 -0.000017911 0.000016839 17 8 0.000131461 -0.000445304 -0.000537420 18 16 -0.000230659 0.000531603 0.001220202 19 8 0.000252717 0.000048364 -0.000838789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220202 RMS 0.000374263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt296 Step number 1 out of a maximum of 20 Point Number: 192 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25019 NET REACTION COORDINATE UP TO THIS POINT = 47.16768 # OF POINTS ALONG THE PATH = 296 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217107 -1.232169 1.032760 2 6 0 -1.120390 -0.248229 1.021868 3 6 0 -1.314221 0.970750 0.193360 4 6 0 -2.640886 1.161523 -0.418100 5 6 0 -3.612200 0.233596 -0.326109 6 6 0 -3.386457 -1.008055 0.403514 7 1 0 -2.035055 -2.152594 1.584621 8 1 0 -2.795074 2.095780 -0.956912 9 1 0 -4.590451 0.373724 -0.782380 10 1 0 -4.197435 -1.733521 0.415852 11 6 0 -0.011449 -0.463230 1.748190 12 1 0 0.823337 0.228546 1.781103 13 1 0 0.139902 -1.335592 2.362015 14 6 0 -0.336345 1.869653 -0.014491 15 1 0 -0.463952 2.761245 -0.607067 16 1 0 0.664693 1.773176 0.394183 17 8 0 2.618242 0.540096 0.264606 18 16 0 2.977694 -0.485642 -0.628174 19 8 0 3.197176 -0.659232 -2.004664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473447 0.000000 3 C 2.524411 1.486575 0.000000 4 C 2.830961 2.524444 1.473200 0.000000 5 C 2.437474 2.873729 2.468593 1.346462 0.000000 6 C 1.346684 2.468757 2.872977 2.436799 1.457740 7 H 1.088520 2.186300 3.494351 3.919348 3.439793 8 H 3.920215 3.494927 2.186719 1.089463 2.129163 9 H 3.392106 3.960235 3.470186 2.134041 1.088482 10 H 2.133923 3.470094 3.959230 3.391105 2.182328 11 C 2.442956 1.342951 2.484152 3.774463 4.213513 12 H 3.455143 2.140520 2.764227 4.208062 4.910638 13 H 2.707972 2.136981 3.483785 4.658048 4.875104 14 C 3.775619 2.484792 1.344422 2.444434 3.674917 15 H 4.659393 3.484434 2.137642 2.708111 4.047149 16 H 4.212440 2.768860 2.144835 3.458436 4.602276 17 O 5.206879 3.895160 3.956616 5.339540 6.265884 18 S 5.504722 4.424171 4.606141 5.858816 6.635906 19 O 6.234474 5.288686 5.276444 6.317856 7.069816 6 7 8 9 10 6 C 0.000000 7 H 2.128678 0.000000 8 H 3.440099 5.008562 0.000000 9 H 2.182947 4.302908 2.493856 0.000000 10 H 1.088181 2.493497 4.302864 2.455748 0.000000 11 C 3.673645 2.641153 4.649158 5.298258 4.572881 12 H 4.598837 3.725432 4.906749 5.991797 5.560735 13 H 4.047001 2.449954 5.603898 5.931714 4.770576 14 C 4.214156 4.649865 2.642847 4.574372 5.298686 15 H 4.875442 5.605148 2.449360 4.770638 5.931962 16 H 4.913975 4.910952 3.728206 5.564109 5.994804 17 O 6.202619 5.535900 5.763354 7.286228 7.186491 18 S 6.468363 5.727377 6.332192 7.618340 7.357286 19 O 7.018919 6.518385 6.677944 7.950353 7.854506 11 12 13 14 15 11 C 0.000000 12 H 1.084668 0.000000 13 H 1.077360 1.803072 0.000000 14 C 2.941928 2.694857 4.018481 0.000000 15 H 4.018611 3.711474 5.095505 1.078132 0.000000 16 H 2.700372 2.081969 3.716477 1.085541 1.803503 17 O 3.181659 2.370339 3.749599 3.251954 3.897851 18 S 3.818715 3.309975 4.209122 4.111797 4.731559 19 O 4.941417 4.555798 5.373293 4.779311 5.201615 16 17 18 19 16 H 0.000000 17 O 2.313792 0.000000 18 S 3.390788 1.406556 0.000000 19 O 4.252593 2.631186 1.404646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8629637 0.4110579 0.3948063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.5177058134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000382 -0.000068 -0.000073 Rot= 1.000000 0.000060 -0.000040 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) = -0.151205167638E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019025 0.000067670 -0.000129960 2 6 -0.000278897 -0.000198425 0.000204960 3 6 0.001399279 0.001273783 -0.000491651 4 6 0.000253724 0.000348594 0.000016808 5 6 -0.000566031 0.000146247 0.000075045 6 6 0.000007028 -0.000205240 -0.000022288 7 1 0.000042448 -0.000445061 0.000357867 8 1 0.000031337 0.000243152 -0.000231972 9 1 0.000060398 0.000013009 -0.000126782 10 1 -0.000143818 -0.000193447 0.000092799 11 6 0.000237365 0.000260949 -0.000071242 12 1 0.000052259 0.000075497 0.000015835 13 1 -0.000015991 -0.000364846 0.000238418 14 6 -0.001275208 -0.001378573 0.000478358 15 1 -0.000007862 0.000346332 -0.000305137 16 1 0.000032660 -0.000111949 0.000055774 17 8 -0.000204646 0.000506588 0.000287303 18 16 0.000331801 -0.000617780 -0.001074243 19 8 0.000025131 0.000233501 0.000630107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001399279 RMS 0.000456927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt297 Step number 1 out of a maximum of 20 Point Number: 193 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24667 NET REACTION COORDINATE UP TO THIS POINT = 47.41434 # OF POINTS ALONG THE PATH = 297 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219636 -1.233496 1.031586 2 6 0 -1.123860 -0.248679 1.021084 3 6 0 -1.316009 0.969354 0.188596 4 6 0 -2.647570 1.165379 -0.412492 5 6 0 -3.620587 0.238578 -0.315979 6 6 0 -3.391528 -1.006750 0.407430 7 1 0 -2.035641 -2.156886 1.581248 8 1 0 -2.803966 2.102706 -0.946969 9 1 0 -4.602106 0.382229 -0.764492 10 1 0 -4.202515 -1.733162 0.420092 11 6 0 -0.015581 -0.460482 1.749815 12 1 0 0.817527 0.233196 1.783441 13 1 0 0.134176 -1.332198 2.367173 14 6 0 -0.337914 1.862446 -0.026048 15 1 0 -0.463994 2.752751 -0.623907 16 1 0 0.666515 1.762368 0.375325 17 8 0 2.614207 0.533063 0.267100 18 16 0 2.984459 -0.486734 -0.630278 19 8 0 3.215184 -0.651916 -2.005236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473329 0.000000 3 C 2.525811 1.487805 0.000000 4 C 2.832506 2.525151 1.474037 0.000000 5 C 2.438360 2.873813 2.469758 1.347233 0.000000 6 C 1.346965 2.468514 2.874135 2.438009 1.458297 7 H 1.090243 2.187780 3.497245 3.922613 3.442349 8 H 3.922546 3.496427 2.188152 1.090280 2.130726 9 H 3.393026 3.960369 3.471530 2.134816 1.088659 10 H 2.134338 3.470302 3.960946 3.393020 2.183621 11 C 2.443616 1.343202 2.484542 3.774434 4.213342 12 H 3.455550 2.140648 2.763591 4.206896 4.909628 13 H 2.708129 2.137433 3.485165 4.658597 4.874924 14 C 3.774166 2.484159 1.341774 2.443308 3.673819 15 H 4.659732 3.485685 2.136959 2.707849 4.047216 16 H 4.211383 2.768891 2.143395 3.458353 4.602073 17 O 5.202999 3.892654 3.955137 5.343029 6.268920 18 S 5.513805 4.434180 4.613542 5.873385 6.652179 19 O 6.252823 5.305518 5.288962 6.341236 7.097488 6 7 8 9 10 6 C 0.000000 7 H 2.130514 0.000000 8 H 3.442142 5.012617 0.000000 9 H 2.183612 4.305385 2.495325 0.000000 10 H 1.088823 2.494627 4.305657 2.457192 0.000000 11 C 3.673884 2.643264 4.649480 5.297934 4.573652 12 H 4.598588 3.727457 4.905652 5.990541 5.561124 13 H 4.046862 2.450693 5.604889 5.931184 4.770617 14 C 4.212451 4.649807 2.643338 4.573803 5.297412 15 H 4.875239 5.606898 2.449979 4.771070 5.932106 16 H 4.912917 4.910849 3.729414 5.564380 5.994012 17 O 6.201577 5.530270 5.770125 7.291234 7.185184 18 S 6.480776 5.734253 6.349122 7.637347 7.369494 19 O 7.042408 6.534444 6.703584 7.982413 7.878678 11 12 13 14 15 11 C 0.000000 12 H 1.084614 0.000000 13 H 1.078632 1.805040 0.000000 14 C 2.941697 2.695134 4.019468 0.000000 15 H 4.020012 3.712920 5.098153 1.079803 0.000000 16 H 2.701025 2.084217 3.718491 1.086275 1.804819 17 O 3.178263 2.370078 3.747006 3.250879 3.898234 18 S 3.829591 3.322640 4.221804 4.113624 4.731398 19 O 4.957307 4.570148 5.391971 4.781601 5.199632 16 17 18 19 16 H 0.000000 17 O 2.305734 0.000000 18 S 3.382686 1.407963 0.000000 19 O 4.241645 2.632272 1.403933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8697973 0.4096233 0.3931382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.4035624712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000385 -0.000007 -0.000004 Rot= 1.000000 0.000082 -0.000046 0.000007 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) = -0.151296802530E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235528 -0.000230213 0.000105517 2 6 0.000180395 0.000062447 -0.000097277 3 6 -0.001508239 -0.000926095 0.000555996 4 6 -0.000225724 -0.000283565 0.000052719 5 6 0.000256587 0.000483175 0.000076322 6 6 0.000122817 -0.000162697 0.000043371 7 1 -0.000090690 0.000307528 -0.000171120 8 1 0.000094158 -0.000217839 -0.000000732 9 1 0.000199315 -0.000001353 -0.000038736 10 1 0.000088832 0.000100150 0.000046025 11 6 -0.000295933 -0.000130666 0.000184518 12 1 0.000102177 -0.000044896 -0.000008838 13 1 0.000025495 0.000161939 -0.000154496 14 6 0.001300811 0.000885855 -0.000774543 15 1 0.000049951 -0.000155273 0.000271478 16 1 -0.000228947 0.000030145 0.000061206 17 8 0.000197291 -0.000506001 -0.000703956 18 16 -0.000141996 0.000420899 0.000561141 19 8 0.000109227 0.000206460 -0.000008596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508239 RMS 0.000400283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt298 Step number 1 out of a maximum of 20 Point Number: 194 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25220 NET REACTION COORDINATE UP TO THIS POINT = 47.66654 # OF POINTS ALONG THE PATH = 298 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224670 -1.234187 1.031234 2 6 0 -1.128031 -0.249630 1.021036 3 6 0 -1.320014 0.966474 0.187497 4 6 0 -2.653325 1.167793 -0.406044 5 6 0 -3.627288 0.243462 -0.307808 6 6 0 -3.397754 -1.004551 0.411073 7 1 0 -2.040005 -2.158953 1.575788 8 1 0 -2.809592 2.106831 -0.937031 9 1 0 -4.610449 0.391272 -0.750765 10 1 0 -4.209721 -1.729896 0.424157 11 6 0 -0.021541 -0.460041 1.752722 12 1 0 0.812570 0.233230 1.786530 13 1 0 0.128251 -1.330303 2.370138 14 6 0 -0.333939 1.852197 -0.042043 15 1 0 -0.458978 2.740759 -0.640499 16 1 0 0.671090 1.747269 0.354487 17 8 0 2.615162 0.528059 0.267045 18 16 0 2.990389 -0.486496 -0.631232 19 8 0 3.229482 -0.643081 -2.005457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473796 0.000000 3 C 2.524520 1.486793 0.000000 4 C 2.831787 2.524315 1.473275 0.000000 5 C 2.437994 2.873196 2.468114 1.346345 0.000000 6 C 1.346647 2.468523 2.872617 2.437403 1.458427 7 H 1.088960 2.187456 3.494858 3.920594 3.440785 8 H 3.921556 3.494937 2.187195 1.090027 2.129952 9 H 3.392577 3.959454 3.469605 2.133578 1.088423 10 H 2.134174 3.470485 3.959397 3.392374 2.183836 11 C 2.444100 1.343114 2.484131 3.773115 4.212138 12 H 3.456676 2.141277 2.764501 4.206330 4.909042 13 H 2.708900 2.136861 3.483759 4.656698 4.873624 14 C 3.775255 2.485638 1.345190 2.445497 3.674889 15 H 4.659673 3.485794 2.138936 2.710045 4.047884 16 H 4.210997 2.769247 2.145233 3.459181 4.601753 17 O 5.207060 3.896768 3.960321 5.349698 6.275320 18 S 5.524461 4.443813 4.621797 5.885481 6.665665 19 O 6.270460 5.319999 5.300720 6.359623 7.119219 6 7 8 9 10 6 C 0.000000 7 H 2.129011 0.000000 8 H 3.441514 5.010334 0.000000 9 H 2.183762 4.303915 2.494178 0.000000 10 H 1.088847 2.493594 4.305075 2.457718 0.000000 11 C 3.673598 2.644202 4.647239 5.296249 4.573671 12 H 4.599001 3.728825 4.903899 5.989322 5.561774 13 H 4.046822 2.453363 5.601980 5.929514 4.771218 14 C 4.213465 4.649448 2.644749 4.574399 5.298152 15 H 4.875403 5.605243 2.452586 4.771473 5.931974 16 H 4.912353 4.909194 3.729940 5.563719 5.993150 17 O 6.206835 5.532037 5.776702 7.298227 7.190416 18 S 6.493316 5.742205 6.360710 7.652288 7.382511 19 O 7.063324 6.549098 6.721158 8.006789 7.901009 11 12 13 14 15 11 C 0.000000 12 H 1.085131 0.000000 13 H 1.077495 1.803753 0.000000 14 C 2.943675 2.698003 4.020018 0.000000 15 H 4.020445 3.714163 5.097285 1.078576 0.000000 16 H 2.703150 2.088798 3.718733 1.085510 1.803905 17 O 3.183674 2.375942 3.749831 3.247473 3.894871 18 S 3.841309 3.332638 4.232264 4.107041 4.723705 19 O 4.972581 4.581327 5.407008 4.772775 5.188278 16 17 18 19 16 H 0.000000 17 O 2.296418 0.000000 18 S 3.367565 1.406065 0.000000 19 O 4.222379 2.629302 1.403631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8781457 0.4082870 0.3915503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.3355814061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000287 -0.000128 -0.000103 Rot= 1.000000 0.000057 -0.000032 0.000032 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) = -0.151336404369E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188428 0.000141275 -0.000040730 2 6 -0.000117303 -0.000157505 0.000268529 3 6 0.002140219 0.001823343 -0.000743387 4 6 0.000460169 0.000568371 -0.000026214 5 6 -0.000592447 -0.000255806 0.000245967 6 6 -0.000280805 -0.000027170 -0.000128791 7 1 0.000067525 -0.000194281 0.000227863 8 1 0.000056882 -0.000044286 -0.000094003 9 1 0.000030207 -0.000074155 -0.000116669 10 1 0.000100333 0.000101083 0.000007033 11 6 0.000084259 0.000297027 -0.000213122 12 1 -0.000163072 -0.000091196 -0.000028033 13 1 0.000021556 -0.000298462 0.000202627 14 6 -0.002130880 -0.001846875 0.000668458 15 1 -0.000054883 0.000092863 -0.000118917 16 1 0.000013892 -0.000118669 0.000032190 17 8 -0.000332201 0.000854331 0.000699462 18 16 0.000293207 -0.000789016 -0.000417415 19 8 0.000214915 0.000019130 -0.000424848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002140219 RMS 0.000607968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt299 Step number 1 out of a maximum of 20 Point Number: 195 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24708 NET REACTION COORDINATE UP TO THIS POINT = 47.91362 # OF POINTS ALONG THE PATH = 299 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229932 -1.232621 1.033873 2 6 0 -1.131809 -0.250392 1.020753 3 6 0 -1.320632 0.963552 0.181735 4 6 0 -2.656773 1.168615 -0.404637 5 6 0 -3.634257 0.247338 -0.299762 6 6 0 -3.404760 -1.000523 0.417522 7 1 0 -2.045761 -2.157364 1.579563 8 1 0 -2.812857 2.107213 -0.935206 9 1 0 -4.619146 0.397115 -0.737743 10 1 0 -4.217894 -1.723701 0.432503 11 6 0 -0.025806 -0.459930 1.753294 12 1 0 0.807859 0.232239 1.786341 13 1 0 0.121145 -1.329128 2.374949 14 6 0 -0.336834 1.844153 -0.049706 15 1 0 -0.459482 2.730778 -0.652478 16 1 0 0.670743 1.735514 0.341274 17 8 0 2.612381 0.521560 0.271001 18 16 0 2.996345 -0.486844 -0.633989 19 8 0 3.248477 -0.634419 -2.008361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473370 0.000000 3 C 2.525102 1.487705 0.000000 4 C 2.831508 2.524051 1.473484 0.000000 5 C 2.437415 2.872933 2.469344 1.347302 0.000000 6 C 1.346840 2.468377 2.873460 2.437332 1.457506 7 H 1.089425 2.187263 3.495691 3.920781 3.440607 8 H 3.920658 3.494281 2.186836 1.089418 2.130169 9 H 3.391608 3.958926 3.470804 2.134732 1.088240 10 H 2.134197 3.469956 3.959588 3.391665 2.182165 11 C 2.443929 1.343043 2.484486 3.772375 4.211435 12 H 3.455459 2.140413 2.764065 4.204861 4.907591 13 H 2.708388 2.137150 3.485009 4.656356 4.872614 14 C 3.771539 2.482940 1.340479 2.442222 3.672240 15 H 4.656909 3.484122 2.135551 2.707372 4.046118 16 H 4.207545 2.766715 2.141718 3.456894 4.599849 17 O 5.206450 3.895766 3.958777 5.351556 6.278650 18 S 5.536417 4.453732 4.626591 5.894988 6.679491 19 O 6.294919 5.339468 5.312890 6.379251 7.146246 6 7 8 9 10 6 C 0.000000 7 H 2.129670 0.000000 8 H 3.440675 5.009902 0.000000 9 H 2.182376 4.303206 2.495217 0.000000 10 H 1.088301 2.494387 4.303563 2.455268 0.000000 11 C 3.673398 2.644180 4.646064 5.295145 4.573315 12 H 4.597774 3.727749 4.902237 5.987534 5.560285 13 H 4.046172 2.452366 5.601244 5.927827 4.770330 14 C 4.209828 4.646191 2.642726 4.572255 5.293840 15 H 4.872593 5.602876 2.450947 4.770331 5.928341 16 H 4.909321 4.905839 3.728676 5.562240 5.989429 17 O 6.208396 5.530575 5.779484 7.302605 7.191657 18 S 6.507202 5.754414 6.369198 7.667323 7.396787 19 O 7.091157 6.574308 6.738544 8.036046 7.930388 11 12 13 14 15 11 C 0.000000 12 H 1.084061 0.000000 13 H 1.078682 1.804412 0.000000 14 C 2.942167 2.698084 4.019753 0.000000 15 H 4.019506 3.714389 5.097576 1.079111 0.000000 16 H 2.701658 2.089702 3.718861 1.086222 1.804301 17 O 3.181280 2.374081 3.749387 3.248072 3.894843 18 S 3.851394 3.341339 4.246166 4.109138 4.721882 19 O 4.990133 4.594288 5.429202 4.778505 5.187672 16 17 18 19 16 H 0.000000 17 O 2.290978 0.000000 18 S 3.361315 1.408302 0.000000 19 O 4.216881 2.633705 1.405079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8856510 0.4068294 0.3899173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.2497873742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000412 -0.000095 0.000063 Rot= 1.000000 0.000110 -0.000035 0.000017 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) = -0.151366152241E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102953 -0.000101427 0.000149223 2 6 0.000078950 -0.000073307 -0.000137197 3 6 -0.002365519 -0.001854608 0.001123715 4 6 -0.000642014 -0.000464174 -0.000014536 5 6 0.000348216 0.000915874 -0.000262704 6 6 0.000164786 -0.000403937 0.000256736 7 1 0.000013562 -0.000054317 0.000031088 8 1 -0.000014593 0.000168664 -0.000241261 9 1 -0.000011497 0.000108951 -0.000144555 10 1 -0.000077651 -0.000163437 0.000094927 11 6 -0.000376268 -0.000357904 0.000258408 12 1 0.000310401 0.000132891 -0.000051211 13 1 0.000030081 0.000143597 -0.000140122 14 6 0.002529476 0.001562068 -0.001022876 15 1 0.000025600 0.000208893 0.000103411 16 1 -0.000093275 0.000151261 0.000142405 17 8 0.000317289 -0.000725194 -0.001020481 18 16 -0.000007661 0.000407972 -0.000285021 19 8 -0.000126930 0.000398134 0.001160050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529476 RMS 0.000680197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt300 Step number 1 out of a maximum of 20 Point Number: 196 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 48.15746 # OF POINTS ALONG THE PATH = 300 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235304 -1.233828 1.034059 2 6 0 -1.135364 -0.253123 1.019197 3 6 0 -1.324815 0.960169 0.181516 4 6 0 -2.661829 1.170993 -0.399719 5 6 0 -3.640820 0.253323 -0.291978 6 6 0 -3.412139 -0.997429 0.423433 7 1 0 -2.051179 -2.160029 1.576829 8 1 0 -2.816492 2.110739 -0.930294 9 1 0 -4.628637 0.408668 -0.722489 10 1 0 -4.228883 -1.718153 0.443885 11 6 0 -0.029634 -0.463381 1.751865 12 1 0 0.806760 0.227941 1.781655 13 1 0 0.117274 -1.331511 2.373509 14 6 0 -0.331552 1.834379 -0.066579 15 1 0 -0.455172 2.719743 -0.670776 16 1 0 0.675933 1.721977 0.319883 17 8 0 2.613904 0.518389 0.269681 18 16 0 3.002528 -0.485646 -0.633873 19 8 0 3.259168 -0.625986 -2.005243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473727 0.000000 3 C 2.523775 1.486499 0.000000 4 C 2.832103 2.524188 1.473053 0.000000 5 C 2.438333 2.872799 2.467327 1.346161 0.000000 6 C 1.346734 2.468326 2.871869 2.437745 1.458934 7 H 1.089197 2.187684 3.494301 3.921141 3.441463 8 H 3.922064 3.494932 2.187471 1.090207 2.130014 9 H 3.392830 3.959090 3.469382 2.133929 1.088694 10 H 2.134768 3.470902 3.959275 3.393301 2.184956 11 C 2.444138 1.343000 2.483945 3.772127 4.210893 12 H 3.456852 2.141171 2.764094 4.204622 4.907297 13 H 2.708928 2.136863 3.483712 4.655828 4.872349 14 C 3.774860 2.486501 1.346242 2.445660 3.674479 15 H 4.658976 3.486632 2.139809 2.709508 4.046612 16 H 4.209766 2.769631 2.145342 3.458622 4.600617 17 O 5.212423 3.900515 3.964398 5.357924 6.285483 18 S 5.547671 4.461935 4.634775 5.906286 6.693059 19 O 6.308410 5.347726 5.320780 6.392577 7.163678 6 7 8 9 10 6 C 0.000000 7 H 2.129360 0.000000 8 H 3.442104 5.011071 0.000000 9 H 2.184059 4.304458 2.494814 0.000000 10 H 1.089464 2.494235 4.306232 2.458374 0.000000 11 C 3.673048 2.644976 4.646143 5.294688 4.573725 12 H 4.598414 3.729903 4.901790 5.987231 5.561890 13 H 4.046130 2.454247 5.600998 5.927655 4.770956 14 C 4.212988 4.649000 2.645241 4.574692 5.298136 15 H 4.874250 5.604564 2.452359 4.770906 5.931129 16 H 4.911031 4.907854 3.729760 5.563253 5.992253 17 O 6.215669 5.535843 5.784869 7.311008 7.201125 18 S 6.521332 5.764609 6.378877 7.683901 7.414442 19 O 7.109344 6.586677 6.749727 8.058128 7.953739 11 12 13 14 15 11 C 0.000000 12 H 1.085527 0.000000 13 H 1.077810 1.804875 0.000000 14 C 2.945776 2.700438 4.022230 0.000000 15 H 4.022754 3.716983 5.099806 1.078983 0.000000 16 H 2.706323 2.094286 3.721998 1.084903 1.804534 17 O 3.185755 2.374067 3.752517 3.243549 3.892255 18 S 3.858270 3.341463 4.252590 4.101271 4.715036 19 O 4.995850 4.591741 5.435322 4.764985 5.174072 16 17 18 19 16 H 0.000000 17 O 2.281858 0.000000 18 S 3.346086 1.405533 0.000000 19 O 4.194310 2.627020 1.402218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8955369 0.4057348 0.3883950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.1913571437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000270 -0.000158 -0.000191 Rot= 1.000000 0.000069 -0.000049 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) = -0.151307524480E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090624 0.000103947 0.000125813 2 6 -0.000181891 -0.000130461 0.000294305 3 6 0.003314173 0.002658598 -0.001434431 4 6 0.000440623 0.000680901 -0.000083490 5 6 -0.000937042 -0.000665005 0.000482001 6 6 -0.000448518 0.000099472 -0.000058248 7 1 0.000067757 -0.000109688 0.000100598 8 1 0.000067311 -0.000095906 0.000018202 9 1 0.000214584 -0.000131917 -0.000181948 10 1 0.000398793 0.000303558 -0.000129827 11 6 0.000318659 0.000296128 -0.000170062 12 1 -0.000289619 -0.000227449 0.000042259 13 1 0.000063175 -0.000158518 0.000090104 14 6 -0.003367018 -0.002482377 0.000873580 15 1 -0.000013585 -0.000101654 0.000060984 16 1 0.000222812 -0.000073530 0.000123299 17 8 -0.000489947 0.001212242 0.001165241 18 16 0.000196474 -0.000949709 0.000558991 19 8 0.000513885 -0.000228633 -0.001877373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367018 RMS 0.000936763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt301 Step number 1 out of a maximum of 20 Point Number: 197 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24215 NET REACTION COORDINATE UP TO THIS POINT = 48.39960 # OF POINTS ALONG THE PATH = 301 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.240213 -1.232743 1.036740 2 6 0 -1.136843 -0.255316 1.016968 3 6 0 -1.321758 0.956296 0.172766 4 6 0 -2.663408 1.171722 -0.398572 5 6 0 -3.647319 0.258235 -0.282296 6 6 0 -3.419038 -0.992466 0.431197 7 1 0 -2.057465 -2.160215 1.578623 8 1 0 -2.817281 2.111544 -0.927924 9 1 0 -4.636473 0.418403 -0.706951 10 1 0 -4.236994 -1.709980 0.453363 11 6 0 -0.030287 -0.467172 1.748295 12 1 0 0.807807 0.220300 1.777060 13 1 0 0.113576 -1.335436 2.371150 14 6 0 -0.331513 1.824485 -0.075820 15 1 0 -0.450394 2.707696 -0.684821 16 1 0 0.680250 1.707512 0.303632 17 8 0 2.608410 0.516325 0.273567 18 16 0 3.004935 -0.484931 -0.633751 19 8 0 3.275092 -0.618069 -2.006975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474172 0.000000 3 C 2.526243 1.488245 0.000000 4 C 2.832079 2.524003 1.474063 0.000000 5 C 2.437789 2.873031 2.470345 1.347612 0.000000 6 C 1.346864 2.468792 2.874551 2.437869 1.457888 7 H 1.089605 2.188983 3.497191 3.921515 3.440866 8 H 3.921374 3.494067 2.186940 1.089567 2.130858 9 H 3.392463 3.958940 3.471392 2.134378 1.088307 10 H 2.134295 3.470538 3.960601 3.392075 2.182380 11 C 2.444623 1.343200 2.485247 3.772047 4.210989 12 H 3.456853 2.141404 2.765953 4.205700 4.908210 13 H 2.707678 2.136356 3.484984 4.654981 4.870821 14 C 3.771945 2.483609 1.340199 2.442950 3.672920 15 H 4.657712 3.485216 2.135915 2.708983 4.047495 16 H 4.208522 2.768278 2.142309 3.458354 4.601257 17 O 5.210645 3.895509 3.956003 5.354754 6.285677 18 S 5.555299 4.464518 4.631185 5.910154 6.702857 19 O 6.329346 5.361062 5.325497 6.407503 7.187642 6 7 8 9 10 6 C 0.000000 7 H 2.129344 0.000000 8 H 3.441541 5.010792 0.000000 9 H 2.183594 4.303999 2.494998 0.000000 10 H 1.088287 2.493846 4.304369 2.456813 0.000000 11 C 3.673461 2.646627 4.645348 5.294282 4.573598 12 H 4.598736 3.730418 4.902551 5.987465 5.561310 13 H 4.044801 2.453932 5.599597 5.925675 4.769240 14 C 4.210118 4.646927 2.643393 4.572535 5.293889 15 H 4.873351 5.603786 2.452886 4.771227 5.928715 16 H 4.910226 4.907138 3.729973 5.563328 5.990072 17 O 6.215419 5.535109 5.781559 7.311589 7.200577 18 S 6.531396 5.773134 6.381725 7.694965 7.424829 19 O 7.134160 6.608396 6.762554 8.084379 7.979784 11 12 13 14 15 11 C 0.000000 12 H 1.084365 0.000000 13 H 1.078206 1.804221 0.000000 14 C 2.944456 2.702706 4.021302 0.000000 15 H 4.021980 3.719013 5.099405 1.079387 0.000000 16 H 2.705765 2.097393 3.722268 1.086891 1.804373 17 O 3.178807 2.364380 3.748743 3.236742 3.882897 18 S 3.858371 3.337174 4.255907 4.095922 4.704760 19 O 5.005032 4.594483 5.447731 4.764770 5.166047 16 17 18 19 16 H 0.000000 17 O 2.266634 0.000000 18 S 3.330113 1.408180 0.000000 19 O 4.180961 2.632905 1.405864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9050554 0.4049817 0.3873010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.1617022694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000181 -0.000225 -0.000096 Rot= 1.000000 0.000052 -0.000046 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) = -0.151377188621E-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105019 0.000267471 0.000107189 2 6 0.000035472 -0.000194336 -0.000179640 3 6 -0.002912196 -0.002272074 0.001348845 4 6 -0.000524484 -0.000685220 0.000085955 5 6 0.000756479 0.001170367 -0.000115943 6 6 0.000119305 -0.000057988 0.000205066 7 1 0.000131598 0.000132058 0.000010321 8 1 -0.000066406 0.000074769 -0.000160244 9 1 0.000047164 -0.000069042 -0.000163134 10 1 -0.000040096 -0.000186033 0.000023675 11 6 -0.000544073 -0.000216441 -0.000210867 12 1 0.000081585 0.000132459 -0.000037942 13 1 0.000074024 -0.000009481 0.000093133 14 6 0.002933780 0.001561959 -0.001286082 15 1 -0.000057322 0.000132671 0.000282742 16 1 -0.000450967 0.000225078 0.000191177 17 8 0.000318882 -0.000560876 -0.000825168 18 16 0.000255410 0.000148513 -0.001183322 19 8 -0.000263172 0.000406143 0.001814239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002933780 RMS 0.000818276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt302 Step number 1 out of a maximum of 20 Point Number: 198 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23598 NET REACTION COORDINATE UP TO THIS POINT = 48.63558 # OF POINTS ALONG THE PATH = 302 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247831 -1.230633 1.040882 2 6 0 -1.140947 -0.258701 1.015008 3 6 0 -1.327297 0.951811 0.172891 4 6 0 -2.666794 1.171569 -0.397799 5 6 0 -3.652612 0.263168 -0.277166 6 6 0 -3.427940 -0.986353 0.439982 7 1 0 -2.066311 -2.156167 1.584716 8 1 0 -2.817239 2.109281 -0.931618 9 1 0 -4.643075 0.425329 -0.697761 10 1 0 -4.251063 -1.698731 0.471116 11 6 0 -0.032227 -0.474222 1.741312 12 1 0 0.809175 0.210015 1.764170 13 1 0 0.111669 -1.341802 2.365567 14 6 0 -0.329371 1.815793 -0.087541 15 1 0 -0.449787 2.697885 -0.695886 16 1 0 0.679831 1.696287 0.291038 17 8 0 2.611939 0.513899 0.273520 18 16 0 3.012384 -0.483063 -0.634292 19 8 0 3.284540 -0.610303 -2.003758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473266 0.000000 3 C 2.522667 1.486347 0.000000 4 C 2.831238 2.523867 1.472492 0.000000 5 C 2.437642 2.872371 2.466549 1.345950 0.000000 6 C 1.346629 2.467887 2.870630 2.436770 1.458108 7 H 1.088723 2.186605 3.492695 3.919792 3.440368 8 H 3.920460 3.493801 2.186231 1.089450 2.129387 9 H 3.391501 3.958077 3.468371 2.133668 1.088216 10 H 2.134641 3.470206 3.957615 3.391688 2.183373 11 C 2.443698 1.342843 2.484094 3.771654 4.210129 12 H 3.455994 2.141008 2.765311 4.204885 4.906874 13 H 2.708207 2.136858 3.484123 4.655435 4.871321 14 C 3.772868 2.485517 1.345417 2.444347 3.672946 15 H 4.656455 3.485149 2.138591 2.708065 4.044906 16 H 4.207176 2.767913 2.144008 3.456838 4.598559 17 O 5.220115 3.902675 3.964779 5.361737 6.293704 18 S 5.570900 4.474448 4.641470 5.920034 6.716142 19 O 6.345217 5.368567 5.333577 6.416585 7.201955 6 7 8 9 10 6 C 0.000000 7 H 2.129064 0.000000 8 H 3.440522 5.008980 0.000000 9 H 2.182626 4.302736 2.494807 0.000000 10 H 1.089029 2.494493 4.304007 2.455927 0.000000 11 C 3.672412 2.644042 4.644927 5.293221 4.572899 12 H 4.597598 3.728195 4.901568 5.986192 5.560693 13 H 4.045127 2.452858 5.599991 5.925733 4.769672 14 C 4.210871 4.646490 2.643499 4.573161 5.295625 15 H 4.871673 5.601439 2.450889 4.769506 5.928055 16 H 4.908414 4.904722 3.727594 5.561150 5.989349 17 O 6.225641 5.543871 5.785635 7.320277 7.213569 18 S 6.548674 5.789336 6.386952 7.709426 7.446975 19 O 7.153368 6.625590 6.765895 8.100941 8.005935 11 12 13 14 15 11 C 0.000000 12 H 1.084739 0.000000 13 H 1.078468 1.804530 0.000000 14 C 2.945704 2.702526 4.022768 0.000000 15 H 4.022009 3.718381 5.099686 1.078271 0.000000 16 H 2.705814 2.096629 3.722426 1.084479 1.803678 17 O 3.181574 2.358886 3.751218 3.236757 3.883774 18 S 3.861765 3.329731 4.260368 4.092799 4.702005 19 O 5.004499 4.582318 5.449147 4.755858 5.157503 16 17 18 19 16 H 0.000000 17 O 2.265256 0.000000 18 S 3.323643 1.406560 0.000000 19 O 4.167847 2.627207 1.402033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9166697 0.4037924 0.3857264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.1509248332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000321 -0.000207 -0.000145 Rot= 1.000000 0.000091 -0.000048 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) = -0.151442529901E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192475 -0.000032192 0.000271652 2 6 -0.000096620 -0.000065225 0.000140039 3 6 0.002999215 0.002098095 -0.001124543 4 6 0.000316513 0.000673609 -0.000183104 5 6 -0.001117058 -0.000401408 0.000315536 6 6 -0.000488805 -0.000219286 0.000272900 7 1 0.000059659 -0.000374110 0.000211067 8 1 -0.000053064 0.000282662 -0.000146736 9 1 -0.000014292 -0.000042004 -0.000373374 10 1 0.000289304 0.000012618 -0.000152794 11 6 0.000209436 -0.000233794 0.000135511 12 1 -0.000019516 0.000071691 0.000048629 13 1 0.000029677 0.000064712 -0.000064071 14 6 -0.002698588 -0.002111686 0.000665564 15 1 -0.000042560 0.000283220 -0.000100905 16 1 0.000485016 0.000029067 0.000295545 17 8 -0.000180716 0.000512691 0.000523631 18 16 -0.000058016 -0.000324296 0.001348220 19 8 0.000572890 -0.000224364 -0.002082768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999215 RMS 0.000813826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt303 Step number 1 out of a maximum of 20 Point Number: 199 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23741 NET REACTION COORDINATE UP TO THIS POINT = 48.87299 # OF POINTS ALONG THE PATH = 303 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.254909 -1.227929 1.047700 2 6 0 -1.142743 -0.261566 1.010931 3 6 0 -1.326928 0.949642 0.166573 4 6 0 -2.668503 1.170030 -0.401570 5 6 0 -3.659082 0.265824 -0.271422 6 6 0 -3.437117 -0.980425 0.451709 7 1 0 -2.075356 -2.152112 1.595156 8 1 0 -2.816845 2.104788 -0.940924 9 1 0 -4.648208 0.428706 -0.693981 10 1 0 -4.262694 -1.688430 0.490300 11 6 0 -0.029493 -0.481699 1.729342 12 1 0 0.815247 0.199468 1.743922 13 1 0 0.117040 -1.349864 2.350899 14 6 0 -0.334081 1.813680 -0.088441 15 1 0 -0.453528 2.697200 -0.696363 16 1 0 0.677032 1.694695 0.288619 17 8 0 2.611498 0.512200 0.275752 18 16 0 3.016013 -0.482712 -0.633424 19 8 0 3.299905 -0.605164 -2.004803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473812 0.000000 3 C 2.525738 1.487915 0.000000 4 C 2.832252 2.524395 1.473493 0.000000 5 C 2.437844 2.873070 2.469492 1.347506 0.000000 6 C 1.346878 2.468529 2.873910 2.437890 1.457848 7 H 1.089064 2.187521 3.495980 3.921143 3.440743 8 H 3.921404 3.494566 2.186496 1.089350 2.130584 9 H 3.392016 3.958723 3.470278 2.134080 1.087869 10 H 2.134000 3.470028 3.960170 3.392295 2.182585 11 C 2.444171 1.343093 2.484819 3.772714 4.211385 12 H 3.456595 2.140924 2.764002 4.204954 4.907711 13 H 2.709121 2.137045 3.484832 4.656737 4.872998 14 C 3.772504 2.483788 1.340648 2.441692 3.672189 15 H 4.657614 3.484849 2.135754 2.706523 4.045707 16 H 4.208826 2.767720 2.141461 3.456044 4.599696 17 O 5.225501 3.903015 3.964148 5.363759 6.299228 18 S 5.582485 4.477506 4.642496 5.924444 6.726682 19 O 6.368797 5.380505 5.342273 6.429897 7.224315 6 7 8 9 10 6 C 0.000000 7 H 2.129487 0.000000 8 H 3.441323 5.010260 0.000000 9 H 2.182887 4.303526 2.494820 0.000000 10 H 1.088273 2.494024 4.304345 2.456299 0.000000 11 C 3.673279 2.644587 4.646458 5.294702 4.572901 12 H 4.598321 3.729296 4.902115 5.987092 5.560685 13 H 4.046658 2.453843 5.601643 5.928085 4.770590 14 C 4.210417 4.646939 2.641133 4.571272 5.294687 15 H 4.872863 5.603322 2.448679 4.768796 5.928884 16 H 4.910101 4.907199 3.726544 5.561153 5.990585 17 O 6.232546 5.550314 5.786496 7.324663 7.221033 18 S 6.562630 5.803060 6.388423 7.718461 7.462981 19 O 7.180720 6.651781 6.774239 8.121555 8.036910 11 12 13 14 15 11 C 0.000000 12 H 1.085259 0.000000 13 H 1.077737 1.804535 0.000000 14 C 2.943786 2.698924 4.020187 0.000000 15 H 4.021101 3.715299 5.098047 1.079094 0.000000 16 H 2.703988 2.091104 3.719669 1.085671 1.803710 17 O 3.174206 2.340905 3.741101 3.240821 3.887624 18 S 3.854577 3.310666 4.249962 4.097994 4.706753 19 O 5.004395 4.568796 5.445856 4.767505 5.167774 16 17 18 19 16 H 0.000000 17 O 2.267293 0.000000 18 S 3.325973 1.407155 0.000000 19 O 4.174757 2.631224 1.405799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9249557 0.4027011 0.3843191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.0644890066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-outerdiene\Endo-IRC.chk" B after Tr= -0.000222 -0.000092 -0.000157 Rot= 1.000000 0.000049 -0.000048 0.000025 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) = -0.151609473451E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037353 0.000376354 0.000088679 2 6 -0.000042646 -0.000091598 -0.000038027 3 6 -0.002197663 -0.001924739 0.000934160 4 6 -0.000761680 -0.000742105 0.000106497 5 6 0.000756445 0.000875531 -0.000221779 6 6 0.000094536 -0.000064633 0.000396546 7 1 0.000062892 -0.000168653 0.000118728 8 1 -0.000121688 0.000221376 -0.000152940 9 1 -0.000189476 0.000031585 -0.000199261 10 1 -0.000037599 -0.000218129 -0.000100071 11 6 0.000029586 0.000079435 -0.000523105 12 1 -0.000149139 -0.000037493 0.000150071 13 1 -0.000044980 -0.000093180 0.000252310 14 6 0.002138435 0.001415246 -0.000928818 15 1 0.000001711 0.000195777 0.000084591 16 1 0.000128466 0.000176379 0.000299208 17 8 0.000003277 0.000184557 -0.000061502 18 16 0.000602883 -0.000516187 -0.001894456 19 8 -0.000236004 0.000300477 0.001689171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197663 RMS 0.000698594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt304 Step number 1 out of a maximum of 20 Point Number: 200 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23838 NET REACTION COORDINATE UP TO THIS POINT = 49.11136 # OF POINTS ALONG THE PATH = 304 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00975 -49.11136 2 -0.00974 -48.87299 3 -0.00973 -48.63558 4 -0.00972 -48.39960 5 -0.00973 -48.15746 6 -0.00973 -47.91362 7 -0.00972 -47.66654 8 -0.00971 -47.41434 9 -0.00970 -47.16768 10 -0.00970 -46.91748 11 -0.00969 -46.66994 12 -0.00968 -46.42302 13 -0.00966 -46.17839 14 -0.00965 -45.93612 15 -0.00963 -45.69606 16 -0.00962 -45.45663 17 -0.00961 -45.22538 18 -0.00962 -44.98749 19 -0.00961 -44.76092 20 -0.00963 -44.52880 21 -0.00963 -44.30376 22 -0.00963 -44.08376 23 -0.00964 -43.85479 24 -0.00963 -43.63894 25 -0.00966 -43.40245 26 -0.00964 -43.17796 27 -0.00967 -42.93702 28 -0.00965 -42.70162 29 -0.00965 -42.46158 30 -0.00964 -42.21328 31 -0.00961 -41.97035 32 -0.00960 -41.73602 33 -0.00959 -41.50200 34 -0.00957 -41.27227 35 -0.00959 -41.03448 36 -0.00958 -40.79639 37 -0.00958 -40.55334 38 -0.00956 -40.30651 39 -0.00954 -40.05652 40 -0.00953 -39.81844 41 -0.00951 -39.58400 42 -0.00950 -39.34751 43 -0.00950 -39.10704 44 -0.00949 -38.86030 45 -0.00947 -38.60872 46 -0.00944 -38.35987 47 -0.00942 -38.11544 48 -0.00939 -37.88224 49 -0.00939 -37.64312 50 -0.00938 -37.40856 51 -0.00937 -37.17287 52 -0.00936 -36.93756 53 -0.00935 -36.70057 54 -0.00935 -36.45926 55 -0.00933 -36.21679 56 -0.00931 -35.96749 57 -0.00929 -35.72369 58 -0.00927 -35.48936 59 -0.00925 -35.26146 60 -0.00925 -35.02465 61 -0.00922 -34.79596 62 -0.00923 -34.55226 63 -0.00922 -34.30601 64 -0.00920 -34.05539 65 -0.00918 -33.80359 66 -0.00915 -33.55559 67 -0.00912 -33.31234 68 -0.00911 -33.06693 69 -0.00906 -32.84254 70 -0.00907 -32.60562 71 -0.00900 -32.38493 72 -0.00906 -32.14453 73 -0.00905 -31.90714 74 -0.00905 -31.66268 75 -0.00903 -31.41807 76 -0.00902 -31.16826 77 -0.00900 -30.91949 78 -0.00898 -30.66739 79 -0.00896 -30.41262 80 -0.00894 -30.15411 81 -0.00892 -29.89768 82 -0.00889 -29.64318 83 -0.00887 -29.39110 84 -0.00885 -29.14007 85 -0.00883 -28.88636 86 -0.00880 -28.63536 87 -0.00878 -28.38909 88 -0.00875 -28.15543 89 -0.00873 -27.92244 90 -0.00872 -27.68733 91 -0.00871 -27.45068 92 -0.00871 -27.21077 93 -0.00868 -26.97342 94 -0.00868 -26.72742 95 -0.00867 -26.47559 96 -0.00865 -26.21791 97 -0.00863 -25.95803 98 -0.00861 -25.69648 99 -0.00858 -25.43582 100 -0.00856 -25.17403 101 -0.00853 -24.91351 102 -0.00851 -24.65276 103 -0.00848 -24.39359 104 -0.00846 -24.13558 105 -0.00843 -23.88145 106 -0.00841 -23.63392 107 -0.00838 -23.39451 108 -0.00836 -23.16252 109 -0.00835 -22.92426 110 -0.00835 -22.68309 111 -0.00834 -22.43846 112 -0.00833 -22.18935 113 -0.00831 -21.93786 114 -0.00830 -21.68513 115 -0.00828 -21.42982 116 -0.00827 -21.17684 117 -0.00826 -20.92487 118 -0.00824 -20.67725 119 -0.00823 -20.43240 120 -0.00822 -20.19039 121 -0.00821 -19.94586 122 -0.00820 -19.70553 123 -0.00818 -19.46393 124 -0.00815 -19.24402 125 -0.00814 -19.01746 126 -0.00814 -18.78736 127 -0.00815 -18.55755 128 -0.00818 -18.31909 129 -0.00818 -18.07961 130 -0.00817 -17.83295 131 -0.00815 -17.60095 132 -0.00815 -17.37121 133 -0.00815 -17.14353 134 -0.00814 -16.91326 135 -0.00815 -16.67441 136 -0.00816 -16.43167 137 -0.00815 -16.19001 138 -0.00814 -15.94410 139 -0.00812 -15.70824 140 -0.00812 -15.46620 141 -0.00810 -15.22826 142 -0.00810 -14.98311 143 -0.00809 -14.73958 144 -0.00807 -14.49350 145 -0.00805 -14.25116 146 -0.00803 -14.00576 147 -0.00802 -13.75553 148 -0.00799 -13.50791 149 -0.00797 -13.25755 150 -0.00792 -13.02042 151 -0.00791 -12.77342 152 -0.00787 -12.53788 153 -0.00785 -12.29651 154 -0.00782 -12.05967 155 -0.00781 -11.81438 156 -0.00778 -11.57519 157 -0.00778 -11.32255 158 -0.00772 -11.08231 159 -0.00770 -10.84175 160 -0.00768 -10.59801 161 -0.00765 -10.35332 162 -0.00761 -10.11002 163 -0.00758 -9.86542 164 -0.00756 -9.61512 165 -0.00752 -9.36579 166 -0.00748 -9.11389 167 -0.00744 -8.86308 168 -0.00740 -8.60959 169 -0.00735 -8.35955 170 -0.00729 -8.11664 171 -0.00724 -7.87275 172 -0.00718 -7.63271 173 -0.00715 -7.38202 174 -0.00709 -7.12924 175 -0.00703 -6.87113 176 -0.00695 -6.60970 177 -0.00686 -6.34665 178 -0.00675 -6.08234 179 -0.00664 -5.81765 180 -0.00652 -5.55258 181 -0.00638 -5.28751 182 -0.00623 -5.02235 183 -0.00607 -4.75737 184 -0.00589 -4.49244 185 -0.00569 -4.22785 186 -0.00547 -3.96328 187 -0.00523 -3.69894 188 -0.00496 -3.43435 189 -0.00467 -3.16962 190 -0.00435 -2.90483 191 -0.00399 -2.63987 192 -0.00360 -2.37917 193 -0.00319 -2.11825 194 -0.00276 -1.85808 195 -0.00234 -1.59299 196 -0.00185 -1.32731 197 -0.00135 -1.06176 198 -0.00087 -0.79619 199 -0.00044 -0.53103 200 -0.00013 -0.26580 201 0.00000 0.00000 202 -0.00017 0.26580 203 -0.00079 0.53124 204 -0.00204 0.79669 205 -0.00410 1.06229 206 -0.00713 1.32796 207 -0.01116 1.59367 208 -0.01608 1.85939 209 -0.02171 2.12512 210 -0.02777 2.39086 211 -0.03397 2.65659 212 -0.04000 2.92233 213 -0.04558 3.18806 214 -0.05042 3.45374 215 -0.05434 3.71929 216 -0.05733 3.98449 217 -0.05956 4.24940 218 -0.06125 4.51444 219 -0.06257 4.77941 220 -0.06365 5.04456 221 -0.06457 5.30991 222 -0.06529 5.57496 223 -0.06580 5.83212 224 -0.06656 6.07958 225 -0.06706 6.34161 226 -0.06748 6.59580 227 -0.06798 6.84509 228 -0.06840 7.10397 229 -0.06867 7.36513 230 -0.06896 7.61986 231 -0.06935 7.86705 232 -0.06963 8.12751 233 -0.06992 8.38437 234 -0.07016 8.64560 235 -0.07036 8.90730 236 -0.07055 9.16547 237 -0.07073 9.42324 238 -0.07081 9.68155 239 -0.07099 9.92412 240 -0.07111 10.17767 241 -0.07124 10.42755 242 -0.07132 10.68426 243 -0.07141 10.93175 244 -0.07148 11.18241 245 -0.07154 11.42972 246 -0.07155 11.67753 247 -0.07161 11.91401 248 -0.07164 12.15243 249 -0.07167 12.39462 250 -0.07171 12.62995 251 -0.07176 12.86286 252 -0.07175 13.10730 253 -0.07180 13.34071 254 -0.07184 13.57971 255 -0.07184 13.81945 256 -0.07182 14.06164 257 -0.07192 14.28523 258 -0.07195 14.52529 259 -0.07198 14.76525 260 -0.07200 15.00917 261 -0.07192 15.25048 262 -0.07205 15.47759 263 -0.07207 15.71743 264 -0.07214 15.94831 265 -0.07215 16.19573 266 -0.07219 16.43098 267 -0.07220 16.67150 268 -0.07225 16.90408 269 -0.07226 17.14279 270 -0.07227 17.37812 271 -0.07229 17.60986 272 -0.07225 17.84686 273 -0.07231 18.06872 274 -0.07232 18.29829 275 -0.07239 18.52307 276 -0.07241 18.76272 277 -0.07243 18.99878 278 -0.07242 19.23427 279 -0.07247 19.46553 280 -0.07247 19.70414 281 -0.07249 19.93508 282 -0.07252 20.16680 283 -0.07251 20.40844 284 -0.07252 20.64192 285 -0.07238 20.88060 286 -0.07252 21.09473 287 -0.07240 21.34099 288 -0.07257 21.54889 289 -0.07256 21.76787 290 -0.07254 22.00472 291 -0.07250 22.23859 292 -0.07245 22.46620 293 -0.07249 22.66699 294 -0.07245 22.89593 295 -0.07254 23.09184 296 -0.07252 23.34634 297 -0.07252 23.58606 298 -0.07250 23.81306 299 -0.07252 24.03363 300 -0.07251 24.26360 301 -0.07257 24.45113 302 -0.07257 24.70366 303 -0.07251 24.94481 304 -0.07253 25.15490 305 -0.07247 25.39308 -------------------------------------------------------------------------- Total number of points: 304 Total number of gradient calculations: 305 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.254909 -1.227929 1.047700 2 6 0 -1.142743 -0.261566 1.010931 3 6 0 -1.326928 0.949642 0.166573 4 6 0 -2.668503 1.170030 -0.401570 5 6 0 -3.659082 0.265824 -0.271422 6 6 0 -3.437117 -0.980425 0.451709 7 1 0 -2.075356 -2.152112 1.595156 8 1 0 -2.816845 2.104788 -0.940924 9 1 0 -4.648208 0.428706 -0.693981 10 1 0 -4.262694 -1.688430 0.490300 11 6 0 -0.029493 -0.481699 1.729342 12 1 0 0.815247 0.199468 1.743922 13 1 0 0.117040 -1.349864 2.350899 14 6 0 -0.334081 1.813680 -0.088441 15 1 0 -0.453528 2.697200 -0.696363 16 1 0 0.677032 1.694695 0.288619 17 8 0 2.611498 0.512200 0.275752 18 16 0 3.016013 -0.482712 -0.633424 19 8 0 3.299905 -0.605164 -2.004803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473812 0.000000 3 C 2.525738 1.487915 0.000000 4 C 2.832252 2.524395 1.473493 0.000000 5 C 2.437844 2.873070 2.469492 1.347506 0.000000 6 C 1.346878 2.468529 2.873910 2.437890 1.457848 7 H 1.089064 2.187521 3.495980 3.921143 3.440743 8 H 3.921404 3.494566 2.186496 1.089350 2.130584 9 H 3.392016 3.958723 3.470278 2.134080 1.087869 10 H 2.134000 3.470028 3.960170 3.392295 2.182585 11 C 2.444171 1.343093 2.484819 3.772714 4.211385 12 H 3.456595 2.140924 2.764002 4.204954 4.907711 13 H 2.709121 2.137045 3.484832 4.656737 4.872998 14 C 3.772504 2.483788 1.340648 2.441692 3.672189 15 H 4.657614 3.484849 2.135754 2.706523 4.045707 16 H 4.208826 2.767720 2.141461 3.456044 4.599696 17 O 5.225501 3.903015 3.964148 5.363759 6.299228 18 S 5.582485 4.477506 4.642496 5.924444 6.726682 19 O 6.368797 5.380505 5.342273 6.429897 7.224315 6 7 8 9 10 6 C 0.000000 7 H 2.129487 0.000000 8 H 3.441323 5.010260 0.000000 9 H 2.182887 4.303526 2.494820 0.000000 10 H 1.088273 2.494024 4.304345 2.456299 0.000000 11 C 3.673279 2.644587 4.646458 5.294702 4.572901 12 H 4.598321 3.729296 4.902115 5.987092 5.560685 13 H 4.046658 2.453843 5.601643 5.928085 4.770590 14 C 4.210417 4.646939 2.641133 4.571272 5.294687 15 H 4.872863 5.603322 2.448679 4.768796 5.928884 16 H 4.910101 4.907199 3.726544 5.561153 5.990585 17 O 6.232546 5.550314 5.786496 7.324663 7.221033 18 S 6.562630 5.803060 6.388423 7.718461 7.462981 19 O 7.180720 6.651781 6.774239 8.121555 8.036910 11 12 13 14 15 11 C 0.000000 12 H 1.085259 0.000000 13 H 1.077737 1.804535 0.000000 14 C 2.943786 2.698924 4.020187 0.000000 15 H 4.021101 3.715299 5.098047 1.079094 0.000000 16 H 2.703988 2.091104 3.719669 1.085671 1.803710 17 O 3.174206 2.340905 3.741101 3.240821 3.887624 18 S 3.854577 3.310666 4.249962 4.097994 4.706753 19 O 5.004395 4.568796 5.445856 4.767505 5.167774 16 17 18 19 16 H 0.000000 17 O 2.267293 0.000000 18 S 3.325973 1.407155 0.000000 19 O 4.174757 2.631224 1.405799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9249557 0.4027011 0.3843191 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19650 -1.12955 -1.08331 -1.00535 -0.98331 Alpha occ. eigenvalues -- -0.89608 -0.82886 -0.76067 -0.74602 -0.71226 Alpha occ. eigenvalues -- -0.62257 -0.59971 -0.58662 -0.56846 -0.55504 Alpha occ. eigenvalues -- -0.55093 -0.52203 -0.51540 -0.49901 -0.48586 Alpha occ. eigenvalues -- -0.48042 -0.45097 -0.44887 -0.43867 -0.41961 Alpha occ. eigenvalues -- -0.39323 -0.39145 -0.36154 -0.31275 Alpha virt. eigenvalues -- -0.02344 -0.02135 0.00604 0.04491 0.04538 Alpha virt. eigenvalues -- 0.10053 0.10391 0.14708 0.15025 0.16086 Alpha virt. eigenvalues -- 0.17390 0.19555 0.20372 0.20501 0.21844 Alpha virt. eigenvalues -- 0.22109 0.22547 0.22597 0.22969 0.23048 Alpha virt. eigenvalues -- 0.23464 0.23659 0.25036 0.29640 0.30412 Alpha virt. eigenvalues -- 0.30729 0.31932 0.34510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176790 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.935458 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.953453 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160551 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.147961 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133790 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.851066 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850641 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854136 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855541 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.382375 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822981 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847728 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.362229 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845662 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821632 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.582506 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.856182 19 O 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.559321 Mulliken charges: 1 1 C -0.176790 2 C 0.064542 3 C 0.046547 4 C -0.160551 5 C -0.147961 6 C -0.133790 7 H 0.148934 8 H 0.149359 9 H 0.145864 10 H 0.144459 11 C -0.382375 12 H 0.177019 13 H 0.152272 14 C -0.362229 15 H 0.154338 16 H 0.178368 17 O -0.582506 18 S 1.143818 19 O -0.559321 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027855 2 C 0.064542 3 C 0.046547 4 C -0.011192 5 C -0.002097 6 C 0.010669 11 C -0.053083 14 C -0.029523 17 O -0.582506 18 S 1.143818 19 O -0.559321 APT charges: 1 1 C -0.176790 2 C 0.064542 3 C 0.046547 4 C -0.160551 5 C -0.147961 6 C -0.133790 7 H 0.148934 8 H 0.149359 9 H 0.145864 10 H 0.144459 11 C -0.382375 12 H 0.177019 13 H 0.152272 14 C -0.362229 15 H 0.154338 16 H 0.178368 17 O -0.582506 18 S 1.143818 19 O -0.559321 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027855 2 C 0.064542 3 C 0.046547 4 C -0.011192 5 C -0.002097 6 C 0.010669 11 C -0.053083 14 C -0.029523 17 O -0.582506 18 S 1.143818 19 O -0.559321 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3615 Y= -1.5395 Z= 0.6878 Tot= 1.7245 N-N= 3.150644890066D+02 E-N=-5.591404182551D+02 KE=-3.392880736510D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.230 8.956 69.157 8.878 -6.547 67.467 This type of calculation cannot be archived. CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 22 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 27 12:26:37 2016.