Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16252. 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 06-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51594 -1.17042 -0.23119 C -1.42843 -1.40169 0.54163 C -0.48981 -0.33529 0.88084 C -0.76244 0.99852 0.35258 C -1.93521 1.17391 -0.49854 C -2.77826 0.14957 -0.76721 H -3.22029 -1.96544 -0.47652 H -1.21608 -2.39357 0.9395 H -2.10885 2.17211 -0.90149 H -3.66103 0.27996 -1.38934 O 1.81653 -1.38177 -1.15959 O 1.76735 1.13215 -0.44829 S 2.06537 -0.27989 -0.28948 C 0.67829 -0.62117 1.54611 H 1.24508 0.1286 2.08561 C 0.12988 2.02167 0.52498 H 0.05933 2.94899 -0.03054 H 0.88672 2.0419 1.30151 H 0.90962 -1.62784 1.87072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515940 -1.170424 -0.231193 2 6 0 -1.428434 -1.401688 0.541630 3 6 0 -0.489814 -0.335292 0.880840 4 6 0 -0.762436 0.998523 0.352581 5 6 0 -1.935209 1.173913 -0.498536 6 6 0 -2.778256 0.149566 -0.767214 7 1 0 -3.220285 -1.965444 -0.476524 8 1 0 -1.216079 -2.393572 0.939497 9 1 0 -2.108847 2.172108 -0.901487 10 1 0 -3.661033 0.279959 -1.389344 11 8 0 1.816525 -1.381771 -1.159586 12 8 0 1.767353 1.132149 -0.448290 13 16 0 2.065374 -0.279894 -0.289476 14 6 0 0.678288 -0.621169 1.546112 15 1 0 1.245076 0.128603 2.085613 16 6 0 0.129882 2.021666 0.524977 17 1 0 0.059332 2.948991 -0.030537 18 1 0 0.886723 2.041902 1.301509 19 1 0 0.909622 -1.627835 1.870718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354034 0.000000 3 C 2.457488 1.460572 0.000000 4 C 2.849544 2.498060 1.460289 0.000000 5 C 2.429946 2.823559 2.503906 1.459643 0.000000 6 C 1.448621 2.437515 2.861492 2.457275 1.353589 7 H 1.090113 2.136630 3.457644 3.938723 3.392266 8 H 2.134536 1.089599 2.183442 3.472257 3.913060 9 H 3.433299 3.913766 3.476350 2.182387 1.090373 10 H 2.180863 3.397219 3.948278 3.457239 2.138027 11 O 4.435858 3.663918 3.252331 3.821451 4.587376 12 O 4.867810 4.196823 3.002461 2.656893 3.703138 13 S 4.667427 3.762427 2.810995 3.169085 4.261681 14 C 3.696429 2.460990 1.374327 2.474592 3.772701 15 H 4.604379 3.445770 2.162526 2.791105 4.229032 16 C 4.214452 3.761380 2.462907 1.368493 2.455782 17 H 4.862290 4.633490 3.452345 2.150909 2.710741 18 H 4.924056 4.218493 2.779005 2.169984 3.457870 19 H 4.044963 2.698911 2.146846 3.463853 4.642868 6 7 8 9 10 6 C 0.000000 7 H 2.180174 0.000000 8 H 3.438141 2.491034 0.000000 9 H 2.134669 4.305255 5.003168 0.000000 10 H 1.087816 2.463602 4.306863 2.495499 0.000000 11 O 4.859111 5.116317 3.824471 5.301435 5.728680 12 O 4.661517 5.871321 4.822606 4.038790 5.574871 13 S 4.886043 5.551059 4.092181 4.879651 5.857891 14 C 4.230036 4.593147 2.664211 4.643410 5.315886 15 H 4.932166 5.557790 3.705703 4.934316 6.013995 16 C 3.692124 5.303175 4.634411 2.658823 4.590120 17 H 4.053564 5.925071 5.577689 2.462337 4.776108 18 H 4.614393 6.007307 4.922018 3.720697 5.570208 19 H 4.870142 4.762316 2.443794 5.588904 5.929466 11 12 13 14 15 11 O 0.000000 12 O 2.613074 0.000000 13 S 1.425886 1.451862 0.000000 14 C 3.032309 2.870161 2.325910 0.000000 15 H 3.624790 2.774985 2.545743 1.083729 0.000000 16 C 4.155226 2.102332 3.115548 2.885835 2.694982 17 H 4.808116 2.528392 3.810112 3.951578 3.720036 18 H 4.317761 2.159851 3.051424 2.682391 2.098559 19 H 3.172659 3.705538 2.796274 1.082710 1.801051 16 17 18 19 16 C 0.000000 17 H 1.083284 0.000000 18 H 1.084537 1.811555 0.000000 19 H 3.967099 5.028429 3.713690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574802 0.8107842 0.6889639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667804190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540822932146E-02 A.U. after 23 cycles NFock= 22 Conv=0.32D-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=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.81D-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=2.52D-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 -- -1.16686 -1.09743 -1.08153 -1.01588 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74642 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56411 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43962 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39984 -0.37825 -0.34187 -0.31060 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058251 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243072 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142133 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079203 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209119 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857461 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838221 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856497 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846395 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.621895 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645460 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.808437 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529746 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826672 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.101229 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852570 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848885 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.826414 Mulliken charges: 1 1 C -0.058251 2 C -0.243072 3 C 0.191661 4 C -0.142133 5 C -0.079203 6 C -0.209119 7 H 0.142539 8 H 0.161779 9 H 0.143503 10 H 0.153605 11 O -0.621895 12 O -0.645460 13 S 1.191563 14 C -0.529746 15 H 0.173328 16 C -0.101229 17 H 0.147430 18 H 0.151115 19 H 0.173586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084288 2 C -0.081293 3 C 0.191661 4 C -0.142133 5 C 0.064300 6 C -0.055514 11 O -0.621895 12 O -0.645460 13 S 1.191563 14 C -0.182832 16 C 0.197316 APT charges: 1 1 C -0.058251 2 C -0.243072 3 C 0.191661 4 C -0.142133 5 C -0.079203 6 C -0.209119 7 H 0.142539 8 H 0.161779 9 H 0.143503 10 H 0.153605 11 O -0.621895 12 O -0.645460 13 S 1.191563 14 C -0.529746 15 H 0.173328 16 C -0.101229 17 H 0.147430 18 H 0.151115 19 H 0.173586 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084288 2 C -0.081293 3 C 0.191661 4 C -0.142133 5 C 0.064300 6 C -0.055514 11 O -0.621895 12 O -0.645460 13 S 1.191563 14 C -0.182832 16 C 0.197316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4318 Y= 1.3990 Z= 2.4951 Tot= 2.8930 N-N= 3.410667804190D+02 E-N=-6.107139332918D+02 KE=-3.438858453307D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.495 5.272 124.254 19.012 1.592 50.944 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004382 0.000004640 -0.000000686 2 6 0.000003723 0.000000599 0.000002439 3 6 -0.000003833 0.000006098 0.000004891 4 6 -0.000018962 -0.000017880 -0.000010126 5 6 0.000006046 0.000004105 0.000008503 6 6 -0.000001576 -0.000007752 0.000000140 7 1 0.000000633 -0.000000064 -0.000000273 8 1 0.000002091 -0.000000680 -0.000004093 9 1 0.000000196 -0.000000700 -0.000001044 10 1 -0.000000093 0.000000319 0.000000243 11 8 -0.000001131 0.000003360 0.000006040 12 8 -0.000019478 0.000038520 0.000001674 13 16 -0.000022521 -0.000029421 0.000037132 14 6 0.000015289 0.000009820 -0.000022763 15 1 0.000001646 -0.000005594 -0.000006439 16 6 0.000068771 -0.000024463 -0.000046951 17 1 -0.000019740 0.000015907 0.000022117 18 1 -0.000006701 -0.000003458 0.000008637 19 1 0.000000020 0.000006643 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068771 RMS 0.000016523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2660 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557922 -1.159844 -0.210939 2 6 0 -1.469249 -1.391333 0.562485 3 6 0 -0.531229 -0.325804 0.897468 4 6 0 -0.802243 1.003881 0.370200 5 6 0 -1.974025 1.182943 -0.477800 6 6 0 -2.819546 0.158688 -0.746173 7 1 0 -3.261990 -1.955491 -0.455258 8 1 0 -1.257585 -2.383240 0.960449 9 1 0 -2.147707 2.181220 -0.880362 10 1 0 -3.702620 0.291186 -1.367318 11 8 0 1.773197 -1.369838 -1.138645 12 8 0 1.709987 1.146639 -0.420614 13 16 0 2.019244 -0.269875 -0.262671 14 6 0 0.648329 -0.612255 1.552301 15 1 0 1.201926 0.135718 2.108624 16 6 0 0.105335 2.022055 0.533232 17 1 0 0.041029 2.944669 -0.031594 18 1 0 0.842647 2.051331 1.329132 19 1 0 0.876234 -1.619712 1.877647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355354 0.000000 3 C 2.455947 1.458577 0.000000 4 C 2.846373 2.493777 1.455858 0.000000 5 C 2.429156 2.822036 2.499868 1.457477 0.000000 6 C 1.446875 2.436894 2.858791 2.455637 1.355001 7 H 1.090164 2.137287 3.455836 3.935685 3.392511 8 H 2.135352 1.089521 2.182797 3.468187 3.911458 9 H 3.432071 3.912192 3.472586 2.181813 1.090311 10 H 2.180145 3.397493 3.945587 3.455300 2.138812 11 O 4.434335 3.661661 3.247483 3.813666 4.582039 12 O 4.855808 4.185131 2.988056 2.637625 3.684634 13 S 4.663172 3.756079 2.802492 3.159710 4.254780 14 C 3.699854 2.463906 1.379209 2.472532 3.771045 15 H 4.603836 3.443487 2.164192 2.791508 4.227639 16 C 4.215591 3.759174 2.459741 1.373665 2.459681 17 H 4.861454 4.629771 3.447699 2.153881 2.713525 18 H 4.924158 4.217173 2.779324 2.173100 3.457273 19 H 4.045627 2.698721 2.148464 3.460191 4.639717 6 7 8 9 10 6 C 0.000000 7 H 2.179482 0.000000 8 H 3.437103 2.490951 0.000000 9 H 2.135418 4.305196 5.001519 0.000000 10 H 1.087749 2.464460 4.306884 2.495418 0.000000 11 O 4.856307 5.114989 3.823456 5.296245 5.726767 12 O 4.647441 5.860457 4.813924 4.020389 5.560968 13 S 4.881734 5.547055 4.086556 4.873694 5.854465 14 C 4.231252 4.596212 2.668180 4.641031 5.317061 15 H 4.931798 5.556364 3.703059 4.933372 6.013394 16 C 3.696477 5.304419 4.631057 2.664542 4.594402 17 H 4.056501 5.924609 5.572895 2.468568 4.779126 18 H 4.615262 6.007222 4.920602 3.720343 5.570315 19 H 4.868873 4.762362 2.444874 5.585509 5.928510 11 12 13 14 15 11 O 0.000000 12 O 2.617675 0.000000 13 S 1.427512 1.458457 0.000000 14 C 3.013379 2.848371 2.300164 0.000000 15 H 3.624611 2.770764 2.540778 1.084171 0.000000 16 C 4.133022 2.061815 3.090218 2.876270 2.691215 17 H 4.779219 2.483882 3.781537 3.940716 3.717313 18 H 4.319751 2.152292 3.050609 2.679973 2.099110 19 H 3.156739 3.691862 2.776597 1.082941 1.800266 16 17 18 19 16 C 0.000000 17 H 1.083688 0.000000 18 H 1.085330 1.814447 0.000000 19 H 3.957802 5.017603 3.711948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6662989 0.8141493 0.6910671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4326196540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.078123 0.017438 0.037562 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558453189393E-02 A.U. after 15 cycles NFock= 14 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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.54D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152324 0.000241479 -0.000062918 2 6 0.000205980 0.000174169 0.000192793 3 6 -0.000356639 0.000154161 -0.000561461 4 6 -0.000179173 -0.000793853 -0.000297677 5 6 0.000414704 0.000047907 0.000209521 6 6 -0.000028319 -0.000199150 0.000127190 7 1 0.000002314 0.000005469 0.000007337 8 1 0.000004183 0.000007608 0.000000845 9 1 0.000023164 -0.000004448 0.000006338 10 1 0.000003179 0.000014795 0.000014078 11 8 -0.000263242 0.000305264 0.000131808 12 8 -0.002441458 0.001320898 0.001144237 13 16 -0.001228811 -0.000258499 0.001987643 14 6 0.001621415 0.000023670 -0.001447281 15 1 -0.000095952 -0.000095112 0.000037054 16 6 0.002487253 -0.000899139 -0.001334544 17 1 0.000137614 -0.000104108 -0.000097718 18 1 -0.000194756 0.000060736 0.000015431 19 1 0.000040868 -0.000001846 -0.000072677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002487253 RMS 0.000725700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003106 at pt 43 Maximum DWI gradient std dev = 0.070498670 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 0.26584 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558577 -1.158484 -0.210994 2 6 0 -1.468471 -1.390053 0.563501 3 6 0 -0.532070 -0.325209 0.893885 4 6 0 -0.801447 0.999453 0.367983 5 6 0 -1.971580 1.182762 -0.476512 6 6 0 -2.819532 0.158052 -0.745172 7 1 0 -3.261799 -1.955196 -0.454512 8 1 0 -1.257262 -2.382130 0.961016 9 1 0 -2.145508 2.180929 -0.879024 10 1 0 -3.702486 0.292834 -1.365875 11 8 0 1.771468 -1.367961 -1.137887 12 8 0 1.694386 1.153316 -0.412796 13 16 0 2.015119 -0.269724 -0.256238 14 6 0 0.660069 -0.611974 1.538846 15 1 0 1.198205 0.133577 2.113757 16 6 0 0.123412 2.012844 0.521495 17 1 0 0.061401 2.932285 -0.049503 18 1 0 0.837660 2.053082 1.338478 19 1 0 0.882389 -1.619993 1.867146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357128 0.000000 3 C 2.453943 1.455985 0.000000 4 C 2.842431 2.488552 1.450471 0.000000 5 C 2.428271 2.820306 2.494825 1.454642 0.000000 6 C 1.444545 2.436107 2.855263 2.453515 1.356920 7 H 1.090216 2.138168 3.453469 3.931893 3.392923 8 H 2.136431 1.089424 2.182049 3.463317 3.909629 9 H 3.430535 3.910393 3.468013 2.181149 1.090231 10 H 2.179129 3.397856 3.942084 3.452767 2.139854 11 O 4.433091 3.659564 3.243719 3.806861 4.577555 12 O 4.844877 4.174391 2.974988 2.619632 3.666637 13 S 4.659467 3.750001 2.795359 3.151747 4.248765 14 C 3.704092 2.467263 1.385426 2.470556 3.769393 15 H 4.602966 3.440334 2.166200 2.792146 4.225851 16 C 4.217455 3.757069 2.456587 1.380540 2.464558 17 H 4.860530 4.625893 3.442884 2.157461 2.715911 18 H 4.924373 4.215923 2.780304 2.176847 3.455933 19 H 4.046221 2.697944 2.150441 3.456051 4.636087 6 7 8 9 10 6 C 0.000000 7 H 2.178508 0.000000 8 H 3.435737 2.490815 0.000000 9 H 2.136412 4.305095 4.999624 0.000000 10 H 1.087680 2.465446 4.306852 2.495217 0.000000 11 O 4.853887 5.113279 3.821928 5.291912 5.724892 12 O 4.634272 5.850500 4.806138 4.002267 5.547523 13 S 4.878104 5.543103 4.080740 4.868715 5.851391 14 C 4.232883 4.599866 2.672732 4.638714 5.318644 15 H 4.931154 5.554333 3.699583 4.932424 6.012485 16 C 3.702110 5.306372 4.627660 2.671649 4.599793 17 H 4.059568 5.924116 5.568036 2.474487 4.781880 18 H 4.616036 6.007218 4.919582 3.719267 5.570002 19 H 4.867223 4.762011 2.445410 5.581811 5.927260 11 12 13 14 15 11 O 0.000000 12 O 2.624602 0.000000 13 S 1.429264 1.467114 0.000000 14 C 2.995267 2.827537 2.274999 0.000000 15 H 3.627180 2.769393 2.539071 1.084417 0.000000 16 C 4.110897 2.019813 3.064888 2.865776 2.687401 17 H 4.754053 2.441998 3.756676 3.929762 3.715479 18 H 4.325265 2.147212 3.053680 2.678472 2.101322 19 H 3.143916 3.680858 2.759540 1.083194 1.798767 16 17 18 19 16 C 0.000000 17 H 1.084092 0.000000 18 H 1.085923 1.817158 0.000000 19 H 3.947699 5.007075 3.711196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745784 0.8172631 0.6929596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7661083980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= 0.000217 -0.000116 -0.000102 Rot= 1.000000 0.000017 -0.000001 0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.621663095086E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.27D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294503 0.000489183 -0.000113158 2 6 0.000364777 0.000411695 0.000397236 3 6 -0.000611419 0.000242481 -0.001212548 4 6 -0.000144832 -0.001589534 -0.000684186 5 6 0.000837412 0.000043892 0.000474889 6 6 -0.000047384 -0.000361605 0.000296780 7 1 0.000007132 0.000008650 0.000014799 8 1 0.000006311 0.000023866 0.000013144 9 1 0.000051686 -0.000007565 0.000028016 10 1 0.000005497 0.000036626 0.000030147 11 8 -0.000650198 0.000672099 0.000288352 12 8 -0.006033252 0.003034862 0.002978620 13 16 -0.002958934 -0.000333573 0.004796869 14 6 0.003676257 0.000092590 -0.003654684 15 1 -0.000172040 -0.000134602 0.000111541 16 6 0.005708672 -0.002450092 -0.003281816 17 1 0.000439630 -0.000271925 -0.000378131 18 1 -0.000307421 0.000100764 0.000109877 19 1 0.000122610 -0.000007812 -0.000215747 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033252 RMS 0.001732468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004456 at pt 68 Maximum DWI gradient std dev = 0.039077320 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.53164 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559377 -1.157023 -0.211235 2 6 0 -1.467616 -1.388679 0.564656 3 6 0 -0.533514 -0.324499 0.890158 4 6 0 -0.801239 0.994729 0.365820 5 6 0 -1.969155 1.182681 -0.474977 6 6 0 -2.819608 0.157117 -0.744197 7 1 0 -3.261458 -1.955038 -0.453999 8 1 0 -1.256937 -2.381017 0.961517 9 1 0 -2.143471 2.180586 -0.877722 10 1 0 -3.702206 0.294346 -1.364768 11 8 0 1.769779 -1.366477 -1.137278 12 8 0 1.678886 1.160982 -0.404961 13 16 0 2.011376 -0.269966 -0.250098 14 6 0 0.671881 -0.611561 1.525893 15 1 0 1.193208 0.131105 2.120147 16 6 0 0.142058 2.003776 0.509801 17 1 0 0.080099 2.920730 -0.066162 18 1 0 0.830902 2.056431 1.348425 19 1 0 0.887394 -1.620094 1.858074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359270 0.000000 3 C 2.451589 1.452921 0.000000 4 C 2.837971 2.482787 1.444635 0.000000 5 C 2.427373 2.818559 2.489227 1.451308 0.000000 6 C 1.441781 2.435254 2.851192 2.451029 1.359239 7 H 1.090266 2.139226 3.450666 3.927583 3.393489 8 H 2.137723 1.089320 2.181215 3.458059 3.907776 9 H 3.428822 3.908566 3.463064 2.180422 1.090139 10 H 2.177882 3.398330 3.938055 3.449795 2.141106 11 O 4.432045 3.657567 3.240583 3.800623 4.573454 12 O 4.834621 4.164302 2.962888 2.602454 3.648778 13 S 4.656197 3.744160 2.789198 3.144775 4.243275 14 C 3.708931 2.470898 1.392673 2.469011 3.768004 15 H 4.601795 3.436464 2.168413 2.793085 4.223863 16 C 4.219988 3.755371 2.453963 1.388782 2.470061 17 H 4.859625 4.622160 3.438398 2.161676 2.717974 18 H 4.924715 4.215005 2.782170 2.180964 3.453773 19 H 4.046814 2.696767 2.152767 3.451898 4.632337 6 7 8 9 10 6 C 0.000000 7 H 2.177302 0.000000 8 H 3.434170 2.490632 0.000000 9 H 2.137619 4.304976 4.997696 0.000000 10 H 1.087622 2.466472 4.306798 2.494949 0.000000 11 O 4.851631 5.111421 3.820372 5.287963 5.722999 12 O 4.621610 5.841146 4.799175 3.984157 5.534297 13 S 4.874930 5.539298 4.075097 4.864347 5.848587 14 C 4.234934 4.603918 2.677654 4.636772 5.320641 15 H 4.930297 5.551781 3.695455 4.931634 6.011353 16 C 3.708655 5.308958 4.624677 2.679575 4.605923 17 H 4.062707 5.923642 5.563480 2.480062 4.784360 18 H 4.616566 6.007331 4.919320 3.717262 5.569150 19 H 4.865404 4.761391 2.445603 5.578162 5.925894 11 12 13 14 15 11 O 0.000000 12 O 2.632983 0.000000 13 S 1.431011 1.477209 0.000000 14 C 2.977878 2.807876 2.250573 0.000000 15 H 3.631254 2.769964 2.539354 1.084653 0.000000 16 C 4.089126 1.977102 3.040017 2.855371 2.684218 17 H 4.731010 2.401586 3.734194 3.919429 3.714965 18 H 4.333187 2.143657 3.059562 2.678612 2.105635 19 H 3.132899 3.671808 2.744189 1.083480 1.796915 16 17 18 19 16 C 0.000000 17 H 1.084609 0.000000 18 H 1.086540 1.819827 0.000000 19 H 3.937740 4.997348 3.712111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822963 0.8201922 0.6946890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0733760397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= 0.000157 -0.000094 -0.000059 Rot= 1.000000 0.000016 0.000009 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748843128378E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000532369 0.000847862 -0.000227661 2 6 0.000583787 0.000764551 0.000707684 3 6 -0.001088758 0.000373523 -0.002091156 4 6 -0.000251238 -0.002697544 -0.001208812 5 6 0.001375893 0.000059454 0.000926485 6 6 -0.000099808 -0.000669869 0.000516864 7 1 0.000019758 0.000007893 0.000017378 8 1 0.000014617 0.000045266 0.000018829 9 1 0.000087175 -0.000015607 0.000054247 10 1 0.000013909 0.000062673 0.000040777 11 8 -0.001164437 0.000965801 0.000428279 12 8 -0.010864818 0.005858561 0.005468971 13 16 -0.004983694 -0.000789192 0.008412067 14 6 0.006416319 0.000269580 -0.006550092 15 1 -0.000295532 -0.000190082 0.000245406 16 6 0.010297471 -0.004611172 -0.006009446 17 1 0.000763955 -0.000470582 -0.000664595 18 1 -0.000490378 0.000190355 0.000281266 19 1 0.000198148 -0.000001473 -0.000366491 ------------------------------------------------------------------- Cartesian Forces: Max 0.010864818 RMS 0.003109045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004748 at pt 68 Maximum DWI gradient std dev = 0.017251998 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 0.79748 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560323 -1.155478 -0.211635 2 6 0 -1.466676 -1.387247 0.565929 3 6 0 -0.535457 -0.323795 0.886330 4 6 0 -0.801543 0.989827 0.363615 5 6 0 -1.966765 1.182720 -0.473216 6 6 0 -2.819776 0.155912 -0.743234 7 1 0 -3.260977 -1.955009 -0.453700 8 1 0 -1.256579 -2.379962 0.961866 9 1 0 -2.141595 2.180211 -0.876489 10 1 0 -3.701805 0.295734 -1.363966 11 8 0 1.768126 -1.365315 -1.136765 12 8 0 1.663515 1.169536 -0.397161 13 16 0 2.007965 -0.270562 -0.244202 14 6 0 0.683680 -0.611024 1.513440 15 1 0 1.187347 0.128383 2.127177 16 6 0 0.161225 1.994812 0.498162 17 1 0 0.096984 2.910238 -0.081120 18 1 0 0.822729 2.060914 1.358457 19 1 0 0.891530 -1.620019 1.850172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361759 0.000000 3 C 2.448939 1.449398 0.000000 4 C 2.833117 2.476653 1.438623 0.000000 5 C 2.426500 2.816850 2.483264 1.447494 0.000000 6 C 1.438630 2.434363 2.846701 2.448222 1.361937 7 H 1.090303 2.140447 3.447462 3.922866 3.394217 8 H 2.139208 1.089215 2.180262 3.452599 3.905960 9 H 3.426979 3.906769 3.457927 2.179590 1.090038 10 H 2.176434 3.398930 3.933625 3.446421 2.142554 11 O 4.431180 3.655624 3.237927 3.794869 4.569704 12 O 4.825030 4.154850 2.951756 2.586037 3.631101 13 S 4.653320 3.738506 2.783870 3.138687 4.238273 14 C 3.714279 2.474739 1.400737 2.467936 3.766854 15 H 4.600366 3.431977 2.170765 2.794266 4.221623 16 C 4.223146 3.754061 2.451934 1.398221 2.476169 17 H 4.858843 4.618666 3.434372 2.166361 2.719764 18 H 4.924978 4.214177 2.784675 2.185223 3.450729 19 H 4.047485 2.695292 2.155338 3.447846 4.628535 6 7 8 9 10 6 C 0.000000 7 H 2.175885 0.000000 8 H 3.432434 2.490385 0.000000 9 H 2.139036 4.304859 4.995796 0.000000 10 H 1.087582 2.467541 4.306735 2.494622 0.000000 11 O 4.849519 5.109422 3.818717 5.284356 5.721088 12 O 4.609457 5.832375 4.792999 3.966117 5.521313 13 S 4.872165 5.535612 4.069572 4.860548 5.846027 14 C 4.237331 4.608281 2.682906 4.635185 5.322984 15 H 4.929204 5.548787 3.690870 4.930909 6.009983 16 C 3.716044 5.312118 4.622103 2.688311 4.612741 17 H 4.065980 5.923288 5.559332 2.485314 4.786660 18 H 4.616707 6.007346 4.919572 3.714355 5.567662 19 H 4.863484 4.760605 2.445604 5.574610 5.924485 11 12 13 14 15 11 O 0.000000 12 O 2.642618 0.000000 13 S 1.432717 1.488598 0.000000 14 C 2.961176 2.789421 2.226870 0.000000 15 H 3.636174 2.771826 2.540868 1.084931 0.000000 16 C 4.067625 1.933794 3.015539 2.845019 2.681451 17 H 4.710356 2.363037 3.714287 3.909747 3.715398 18 H 4.342690 2.140950 3.067422 2.680039 2.111528 19 H 3.123313 3.664435 2.730177 1.083818 1.794756 16 17 18 19 16 C 0.000000 17 H 1.085218 0.000000 18 H 1.087229 1.822208 0.000000 19 H 3.927886 4.988429 3.714268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894944 0.8229521 0.6962633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3580162660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= 0.000106 -0.000074 -0.000028 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958933399147E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=9.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000883161 0.001321516 -0.000414502 2 6 0.000875097 0.001207544 0.001133330 3 6 -0.001812814 0.000462752 -0.003188949 4 6 -0.000526393 -0.004053651 -0.001905374 5 6 0.002015713 0.000129021 0.001559044 6 6 -0.000193750 -0.001143877 0.000792982 7 1 0.000039755 0.000002757 0.000014627 8 1 0.000025118 0.000068444 0.000019912 9 1 0.000126991 -0.000026960 0.000081985 10 1 0.000029058 0.000091595 0.000043989 11 8 -0.001796623 0.001166123 0.000548732 12 8 -0.016796310 0.009889829 0.008507045 13 16 -0.007132708 -0.001756232 0.012674623 14 6 0.009744335 0.000511864 -0.009937796 15 1 -0.000468313 -0.000262962 0.000432823 16 6 0.016147832 -0.007278462 -0.009392866 17 1 0.001095733 -0.000679374 -0.000953032 18 1 -0.000754265 0.000342066 0.000499930 19 1 0.000264704 0.000008007 -0.000516502 ------------------------------------------------------------------- Cartesian Forces: Max 0.016796310 RMS 0.004813687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003846 at pt 69 Maximum DWI gradient std dev = 0.009255614 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 1.06335 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561398 -1.153873 -0.212147 2 6 0 -1.465670 -1.385790 0.567303 3 6 0 -0.537717 -0.323240 0.882470 4 6 0 -0.802204 0.984926 0.361305 5 6 0 -1.964413 1.182878 -0.471281 6 6 0 -2.820017 0.154497 -0.742270 7 1 0 -3.260386 -1.955082 -0.453564 8 1 0 -1.256228 -2.378994 0.962086 9 1 0 -2.139848 2.179823 -0.875344 10 1 0 -3.701301 0.297031 -1.363420 11 8 0 1.766486 -1.364393 -1.136321 12 8 0 1.648235 1.178858 -0.389406 13 16 0 2.004833 -0.271451 -0.238492 14 6 0 0.695361 -0.610420 1.501447 15 1 0 1.180959 0.125433 2.134393 16 6 0 0.180788 1.985897 0.486560 17 1 0 0.112296 2.900696 -0.094566 18 1 0 0.813406 2.066276 1.368118 19 1 0 0.895092 -1.619864 1.843061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364532 0.000000 3 C 2.446104 1.445490 0.000000 4 C 2.828086 2.470408 1.432782 0.000000 5 C 2.425685 2.815219 2.477195 1.443300 0.000000 6 C 1.435181 2.433458 2.841990 2.445212 1.364941 7 H 1.090321 2.141790 3.443954 3.917948 3.395093 8 H 2.140844 1.089116 2.179157 3.447178 3.904229 9 H 3.425064 3.905041 3.452834 2.178617 1.089928 10 H 2.174840 3.399650 3.928998 3.442766 2.144159 11 O 4.430462 3.653713 3.235562 3.789505 4.566232 12 O 4.816022 4.145976 2.941488 2.570181 3.613578 13 S 4.650788 3.733021 2.779171 3.133320 4.233695 14 C 3.719977 2.478685 1.409285 2.467337 3.765896 15 H 4.598707 3.426983 2.173123 2.795622 4.219134 16 C 4.226811 3.753081 2.450532 1.408512 2.482778 17 H 4.858189 4.615410 3.430871 2.171245 2.721311 18 H 4.925028 4.213342 2.787682 2.189334 3.446746 19 H 4.048253 2.693612 2.157988 3.444030 4.624750 6 7 8 9 10 6 C 0.000000 7 H 2.174304 0.000000 8 H 3.430574 2.490063 0.000000 9 H 2.140628 4.304758 4.993972 0.000000 10 H 1.087568 2.468655 4.306678 2.494245 0.000000 11 O 4.847506 5.107299 3.817005 5.281006 5.719143 12 O 4.597728 5.824110 4.787562 3.948119 5.508526 13 S 4.869743 5.532033 4.064190 4.857233 5.843680 14 C 4.239958 4.612821 2.688395 4.633897 5.325558 15 H 4.927864 5.545413 3.685965 4.930192 6.008378 16 C 3.724095 5.315715 4.619894 2.697729 4.620098 17 H 4.069348 5.923043 5.555583 2.490266 4.788798 18 H 4.616319 6.007131 4.920231 3.710489 5.565438 19 H 4.861515 4.759712 2.445522 5.571195 5.923077 11 12 13 14 15 11 O 0.000000 12 O 2.653298 0.000000 13 S 1.434374 1.501111 0.000000 14 C 2.945098 2.772149 2.203861 0.000000 15 H 3.641427 2.774457 2.543003 1.085313 0.000000 16 C 4.046310 1.889981 2.991398 2.834721 2.678997 17 H 4.691757 2.326105 3.696611 3.900661 3.716501 18 H 4.353167 2.138537 3.076631 2.682612 2.118760 19 H 3.114692 3.658412 2.717094 1.084237 1.792388 16 17 18 19 16 C 0.000000 17 H 1.085935 0.000000 18 H 1.088031 1.824077 0.000000 19 H 3.918142 4.980224 3.717508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962248 0.8255718 0.6977011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6249780018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126576363027E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.48D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.00D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001323376 0.001855476 -0.000641088 2 6 0.001206638 0.001674357 0.001638891 3 6 -0.002634569 0.000380460 -0.004370966 4 6 -0.000884706 -0.005416803 -0.002779836 5 6 0.002690338 0.000268630 0.002307584 6 6 -0.000320322 -0.001724535 0.001109875 7 1 0.000064473 -0.000006415 0.000007559 8 1 0.000033163 0.000088356 0.000017097 9 1 0.000166916 -0.000038816 0.000107485 10 1 0.000049947 0.000121865 0.000039945 11 8 -0.002506383 0.001310221 0.000665276 12 8 -0.023308078 0.014782469 0.011810915 13 16 -0.009216614 -0.003142430 0.017243265 14 6 0.013275610 0.000764420 -0.013469607 15 1 -0.000659832 -0.000351086 0.000624335 16 6 0.022707907 -0.010244210 -0.013137655 17 1 0.001401876 -0.000874752 -0.001211690 18 1 -0.001073435 0.000537524 0.000706740 19 1 0.000330448 0.000015269 -0.000668127 ------------------------------------------------------------------- Cartesian Forces: Max 0.023308078 RMS 0.006694563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001531 at pt 71 Maximum DWI gradient std dev = 0.005921727 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 1.32923 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562577 -1.152244 -0.212718 2 6 0 -1.464635 -1.384347 0.568749 3 6 0 -0.540073 -0.322959 0.878648 4 6 0 -0.803019 0.980213 0.358834 5 6 0 -1.962113 1.183145 -0.469225 6 6 0 -2.820310 0.152954 -0.741293 7 1 0 -3.259716 -1.955231 -0.453541 8 1 0 -1.255926 -2.378131 0.962216 9 1 0 -2.138198 2.179445 -0.874283 10 1 0 -3.700716 0.298277 -1.363069 11 8 0 1.764837 -1.363614 -1.135912 12 8 0 1.632994 1.188807 -0.381687 13 16 0 2.001909 -0.272563 -0.232890 14 6 0 0.706825 -0.609793 1.489812 15 1 0 1.174395 0.122285 2.141351 16 6 0 0.200614 1.976927 0.474950 17 1 0 0.126341 2.891910 -0.106760 18 1 0 0.803244 2.072241 1.376976 19 1 0 0.898395 -1.619712 1.836333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367494 0.000000 3 C 2.443218 1.441317 0.000000 4 C 2.823135 2.464334 1.427447 0.000000 5 C 2.424953 2.813697 2.471297 1.438875 0.000000 6 C 1.431559 2.432562 2.837284 2.442151 1.368144 7 H 1.090315 2.143199 3.440276 3.913074 3.396090 8 H 2.142569 1.089028 2.177880 3.442044 3.902616 9 H 3.423144 3.903413 3.448013 2.177484 1.089812 10 H 2.173173 3.400471 3.924397 3.438988 2.145854 11 O 4.429839 3.651820 3.233268 3.784399 4.562960 12 O 4.807482 4.137602 2.931910 2.554612 3.596177 13 S 4.648524 3.727682 2.774838 3.128451 4.229469 14 C 3.725836 2.482645 1.417939 2.467156 3.765061 15 H 4.596849 3.421621 2.175330 2.797065 4.216422 16 C 4.230818 3.752334 2.449707 1.419225 2.489768 17 H 4.857642 4.612362 3.427903 2.176022 2.722664 18 H 4.924752 4.212422 2.791024 2.192993 3.441823 19 H 4.049131 2.691853 2.160537 3.440556 4.621051 6 7 8 9 10 6 C 0.000000 7 H 2.172631 0.000000 8 H 3.428648 2.489655 0.000000 9 H 2.142342 4.304692 4.992256 0.000000 10 H 1.087584 2.469823 4.306635 2.493826 0.000000 11 O 4.845542 5.105073 3.815284 5.277821 5.717145 12 O 4.586309 5.816248 4.782779 3.930127 5.495873 13 S 4.867580 5.528539 4.058963 4.854298 5.841497 14 C 4.242675 4.617387 2.694024 4.632812 5.328221 15 H 4.926281 5.541739 3.680883 4.929424 6.006549 16 C 3.732574 5.319572 4.617950 2.707671 4.627802 17 H 4.072747 5.922872 5.552180 2.494961 4.790784 18 H 4.615286 6.006577 4.921180 3.705635 5.562414 19 H 4.859554 4.758779 2.445481 5.567937 5.921712 11 12 13 14 15 11 O 0.000000 12 O 2.664787 0.000000 13 S 1.435982 1.514543 0.000000 14 C 2.929515 2.755950 2.181437 0.000000 15 H 3.646501 2.777319 2.545134 1.085847 0.000000 16 C 4.025032 1.845718 2.967475 2.824414 2.676721 17 H 4.674752 2.290448 3.680701 3.892034 3.717962 18 H 4.363985 2.135845 3.086515 2.686138 2.127052 19 H 3.106533 3.653358 2.704484 1.084764 1.789907 16 17 18 19 16 C 0.000000 17 H 1.086783 0.000000 18 H 1.088989 1.825247 0.000000 19 H 3.908462 4.972566 3.721637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025865 0.8280917 0.6990305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8809943716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= 0.000040 -0.000047 -0.000011 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167230856970E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001787015 0.002351247 -0.000842144 2 6 0.001505568 0.002073196 0.002148389 3 6 -0.003286515 0.000029790 -0.005442078 4 6 -0.001127836 -0.006468594 -0.003781132 5 6 0.003290588 0.000463876 0.003053927 6 6 -0.000454954 -0.002282095 0.001438070 7 1 0.000089107 -0.000018049 -0.000001240 8 1 0.000033693 0.000100361 0.000012901 9 1 0.000201777 -0.000047448 0.000128361 10 1 0.000073719 0.000151707 0.000031474 11 8 -0.003233635 0.001465035 0.000795607 12 8 -0.029608707 0.019847108 0.014972495 13 16 -0.011073828 -0.004675040 0.021686809 14 6 0.016473252 0.000969449 -0.016751340 15 1 -0.000825138 -0.000444563 0.000760572 16 6 0.029067006 -0.013232153 -0.016804570 17 1 0.001650650 -0.001035964 -0.001414986 18 1 -0.001393705 0.000736367 0.000835024 19 1 0.000405973 0.000015772 -0.000826140 ------------------------------------------------------------------- Cartesian Forces: Max 0.029608707 RMS 0.008518068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003349 at pt 27 Maximum DWI gradient std dev = 0.004615172 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 1.59512 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563830 -1.150628 -0.213294 2 6 0 -1.463614 -1.382952 0.570242 3 6 0 -0.542322 -0.323035 0.874911 4 6 0 -0.803784 0.975830 0.356160 5 6 0 -1.959886 1.183504 -0.467097 6 6 0 -2.820634 0.151369 -0.740290 7 1 0 -3.258998 -1.955437 -0.453586 8 1 0 -1.255715 -2.377380 0.962297 9 1 0 -2.136621 2.179096 -0.873281 10 1 0 -3.700066 0.299510 -1.362852 11 8 0 1.763153 -1.362885 -1.135508 12 8 0 1.617751 1.199240 -0.373991 13 16 0 1.999116 -0.273828 -0.227313 14 6 0 0.718010 -0.609180 1.478405 15 1 0 1.167959 0.118968 2.147687 16 6 0 0.220571 1.967792 0.463285 17 1 0 0.139391 2.883686 -0.117966 18 1 0 0.792565 2.078536 1.384680 19 1 0 0.901719 -1.619626 1.829624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370540 0.000000 3 C 2.440409 1.437020 0.000000 4 C 2.818486 2.458670 1.422855 0.000000 5 C 2.424322 2.812304 2.465792 1.434382 0.000000 6 C 1.427890 2.431695 2.832780 2.439185 1.371432 7 H 1.090283 2.144614 3.436564 3.908465 3.397179 8 H 2.144318 1.088952 2.176443 3.437392 3.901143 9 H 3.421280 3.901908 3.443635 2.176196 1.089690 10 H 2.171501 3.401360 3.920012 3.435238 2.147568 11 O 4.429256 3.649932 3.230833 3.779395 4.559812 12 O 4.799305 4.129661 2.922839 2.539068 3.578883 13 S 4.646445 3.722465 2.770600 3.123833 4.225518 14 C 3.731687 2.486557 1.426366 2.467296 3.764282 15 H 4.594818 3.416032 2.177243 2.798491 4.213519 16 C 4.234997 3.751720 2.449353 1.429954 2.497021 17 H 4.857178 4.609496 3.425433 2.180433 2.723871 18 H 4.924065 4.211360 2.794518 2.195939 3.436008 19 H 4.050124 2.690140 2.162841 3.437475 4.617493 6 7 8 9 10 6 C 0.000000 7 H 2.170943 0.000000 8 H 3.426710 2.489157 0.000000 9 H 2.144117 4.304677 4.990673 0.000000 10 H 1.087626 2.471051 4.306612 2.493368 0.000000 11 O 4.843579 5.102758 3.813600 5.274716 5.715068 12 O 4.575093 5.808701 4.778565 3.912125 5.483296 13 S 4.865586 5.525104 4.053890 4.851642 5.839421 14 C 4.245356 4.621861 2.699721 4.631828 5.330840 15 H 4.924463 5.537845 3.675745 4.928552 6.004511 16 C 3.741246 5.323513 4.616163 2.717980 4.635660 17 H 4.076100 5.922736 5.549064 2.499435 4.792612 18 H 4.613533 6.005609 4.922302 3.699816 5.558561 19 H 4.857653 4.757876 2.445602 5.564845 5.920423 11 12 13 14 15 11 O 0.000000 12 O 2.676852 0.000000 13 S 1.437547 1.528687 0.000000 14 C 2.914264 2.740673 2.159437 0.000000 15 H 3.650961 2.779957 2.546711 1.086551 0.000000 16 C 4.003637 1.801059 2.943638 2.814019 2.674491 17 H 4.658901 2.255761 3.666119 3.883725 3.719516 18 H 4.374559 2.132373 3.096434 2.690383 2.136120 19 H 3.098386 3.648922 2.691922 1.085405 1.787389 16 17 18 19 16 C 0.000000 17 H 1.087798 0.000000 18 H 1.090142 1.825609 0.000000 19 H 3.898771 4.965287 3.726432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086977 0.8305532 0.7002810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1329702293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216853689651E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.80D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002198283 0.002717327 -0.000953474 2 6 0.001698060 0.002325464 0.002581375 3 6 -0.003542718 -0.000581871 -0.006256495 4 6 -0.001068707 -0.007003083 -0.004816547 5 6 0.003720555 0.000680201 0.003679071 6 6 -0.000570327 -0.002683193 0.001747390 7 1 0.000108510 -0.000029761 -0.000008593 8 1 0.000023489 0.000102132 0.000010707 9 1 0.000227351 -0.000049903 0.000144453 10 1 0.000096658 0.000179480 0.000022937 11 8 -0.003920123 0.001699097 0.000954866 12 8 -0.034897955 0.024327818 0.017584671 13 16 -0.012614183 -0.006048000 0.025634937 14 6 0.018899913 0.001082241 -0.019477399 15 1 -0.000926770 -0.000531407 0.000802137 16 6 0.034306864 -0.015940101 -0.019954190 17 1 0.001817514 -0.001149797 -0.001548000 18 1 -0.001656869 0.000896365 0.000842456 19 1 0.000497021 0.000006993 -0.000990303 ------------------------------------------------------------------- Cartesian Forces: Max 0.034897955 RMS 0.010056208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.003857331 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 1.86102 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.565133 -1.149054 -0.213831 2 6 0 -1.462644 -1.381637 0.571760 3 6 0 -0.544307 -0.323499 0.871266 4 6 0 -0.804328 0.971845 0.353250 5 6 0 -1.957746 1.183939 -0.464933 6 6 0 -2.820974 0.149814 -0.739250 7 1 0 -3.258267 -1.955682 -0.453662 8 1 0 -1.255633 -2.376747 0.962369 9 1 0 -2.135104 2.178798 -0.872309 10 1 0 -3.699364 0.300764 -1.362713 11 8 0 1.761407 -1.362123 -1.135079 12 8 0 1.602495 1.210032 -0.366322 13 16 0 1.996383 -0.275188 -0.221674 14 6 0 0.728901 -0.608609 1.467091 15 1 0 1.161881 0.115499 2.153144 16 6 0 0.240531 1.958423 0.451532 17 1 0 0.151626 2.875883 -0.128404 18 1 0 0.781660 2.084927 1.390988 19 1 0 0.905283 -1.619648 1.822652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373582 0.000000 3 C 2.437769 1.432726 0.000000 4 C 2.814290 2.453569 1.419108 0.000000 5 C 2.423805 2.811056 2.460815 1.429959 0.000000 6 C 1.424282 2.430874 2.828604 2.436421 1.374709 7 H 1.090230 2.145991 3.432934 3.904271 3.398338 8 H 2.146035 1.088886 2.174882 3.433332 3.899826 9 H 3.419520 3.900543 3.439794 2.174787 1.089567 10 H 2.169881 3.402289 3.915961 3.431634 2.149241 11 O 4.428662 3.648038 3.228076 3.774324 4.556712 12 O 4.791416 4.122114 2.914121 2.523354 3.561703 13 S 4.644473 3.717342 2.766217 3.119232 4.221773 14 C 3.737410 2.490393 1.434347 2.467644 3.763511 15 H 4.592635 3.410326 2.178762 2.799808 4.210459 16 C 4.239207 3.751168 2.449350 1.440392 2.504428 17 H 4.856767 4.606796 3.423406 2.184307 2.724954 18 H 4.922916 4.210119 2.798002 2.198002 3.429369 19 H 4.051235 2.688580 2.164820 3.434784 4.614118 6 7 8 9 10 6 C 0.000000 7 H 2.169308 0.000000 8 H 3.424808 2.488571 0.000000 9 H 2.145902 4.304728 4.989239 0.000000 10 H 1.087686 2.472344 4.306610 2.492873 0.000000 11 O 4.841575 5.100369 3.811992 5.271619 5.712882 12 O 4.564013 5.801412 4.774862 3.894122 5.470766 13 S 4.863685 5.521704 4.048965 4.849181 5.837398 14 C 4.247911 4.626165 2.705444 4.630870 5.333317 15 H 4.922423 5.533799 3.670641 4.927543 6.002272 16 C 3.749912 5.327399 4.614451 2.728510 4.643500 17 H 4.079329 5.922598 5.546195 2.503688 4.794254 18 H 4.611024 6.004187 4.923496 3.693080 5.553889 19 H 4.855855 4.757066 2.445985 5.561921 5.919232 11 12 13 14 15 11 O 0.000000 12 O 2.689279 0.000000 13 S 1.439079 1.543357 0.000000 14 C 2.899162 2.726174 2.137664 0.000000 15 H 3.654478 2.782060 2.547311 1.087416 0.000000 16 C 3.982012 1.756109 2.919801 2.803483 2.672216 17 H 4.643865 2.221865 3.652544 3.875633 3.720994 18 H 4.384412 2.127757 3.105861 2.695127 2.145716 19 H 3.089893 3.644832 2.679056 1.086155 1.784881 16 17 18 19 16 C 0.000000 17 H 1.089019 0.000000 18 H 1.091513 1.825132 0.000000 19 H 3.889017 4.958267 3.731687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146730 0.8329931 0.7014782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3868298669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= 0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 0.000020 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273385178597E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.04D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002504766 0.002907713 -0.000939591 2 6 0.001745729 0.002393802 0.002886197 3 6 -0.003325733 -0.001350514 -0.006776136 4 6 -0.000633824 -0.007015236 -0.005789098 5 6 0.003938414 0.000882312 0.004108315 6 6 -0.000648595 -0.002849988 0.002018449 7 1 0.000118902 -0.000039007 -0.000011894 8 1 0.000002058 0.000094017 0.000013379 9 1 0.000241522 -0.000045160 0.000157315 10 1 0.000115372 0.000204024 0.000018429 11 8 -0.004527127 0.002054505 0.001150152 12 8 -0.038570900 0.027647017 0.019336619 13 16 -0.013808707 -0.007053386 0.028865793 14 6 0.020365233 0.001077046 -0.021492856 15 1 -0.000948761 -0.000602438 0.000743119 16 6 0.037775426 -0.018074598 -0.022254433 17 1 0.001887428 -0.001208714 -0.001607880 18 1 -0.001822675 0.000990462 0.000727382 19 1 0.000601004 -0.000011858 -0.001153260 ------------------------------------------------------------------- Cartesian Forces: Max 0.038570900 RMS 0.011152064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006627 at pt 28 Maximum DWI gradient std dev = 0.003239568 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 2.12692 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566472 -1.147539 -0.214289 2 6 0 -1.461754 -1.380424 0.573291 3 6 0 -0.545923 -0.324349 0.867684 4 6 0 -0.804520 0.968253 0.350073 5 6 0 -1.955698 1.184439 -0.462756 6 6 0 -2.821318 0.148347 -0.738154 7 1 0 -3.257552 -1.955948 -0.453736 8 1 0 -1.255716 -2.376233 0.962474 9 1 0 -2.133639 2.178569 -0.871329 10 1 0 -3.698622 0.302068 -1.362594 11 8 0 1.759567 -1.361251 -1.134597 12 8 0 1.587256 1.221074 -0.358709 13 16 0 1.993644 -0.276605 -0.215884 14 6 0 0.739532 -0.608110 1.455723 15 1 0 1.156318 0.111872 2.157564 16 6 0 0.260359 1.948804 0.439681 17 1 0 0.163124 2.868420 -0.138245 18 1 0 0.770761 2.091231 1.395761 19 1 0 0.909256 -1.619816 1.815193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376561 0.000000 3 C 2.435349 1.428534 0.000000 4 C 2.810615 2.449095 1.416197 0.000000 5 C 2.423407 2.809964 2.456415 1.425706 0.000000 6 C 1.420810 2.430112 2.824815 2.433919 1.377908 7 H 1.090162 2.147302 3.429461 3.900568 3.399549 8 H 2.147683 1.088830 2.173250 3.429898 3.898671 9 H 3.417900 3.899331 3.436511 2.173302 1.089444 10 H 2.168347 3.403235 3.912295 3.428244 2.150830 11 O 4.428008 3.646116 3.224838 3.769002 4.553581 12 O 4.783789 4.114958 2.905653 2.507365 3.544670 13 S 4.642540 3.712275 2.761484 3.114434 4.218162 14 C 3.742938 2.494157 1.441771 2.468092 3.762719 15 H 4.590312 3.404580 2.179840 2.800946 4.207269 16 C 4.243347 3.750639 2.449593 1.450337 2.511883 17 H 4.856378 4.604258 3.421756 2.187561 2.725896 18 H 4.921282 4.208678 2.801348 2.199103 3.421978 19 H 4.052472 2.687251 2.166461 3.432449 4.610950 6 7 8 9 10 6 C 0.000000 7 H 2.167775 0.000000 8 H 3.422974 2.487899 0.000000 9 H 2.147659 4.304857 4.987965 0.000000 10 H 1.087758 2.473702 4.306626 2.492341 0.000000 11 O 4.839480 5.097914 3.810489 5.268462 5.710555 12 O 4.553048 5.794365 4.771648 3.876162 5.458283 13 S 4.861811 5.518318 4.044169 4.846849 5.835383 14 C 4.250292 4.630269 2.711193 4.629888 5.335593 15 H 4.920173 5.529649 3.665625 4.926382 5.999844 16 C 3.758415 5.331134 4.612780 2.739118 4.651179 17 H 4.082351 5.922423 5.543561 2.507674 4.795652 18 H 4.607757 6.002300 4.924691 3.685494 5.548424 19 H 4.854191 4.756398 2.446712 5.559167 5.918151 11 12 13 14 15 11 O 0.000000 12 O 2.701869 0.000000 13 S 1.440585 1.558394 0.000000 14 C 2.884000 2.712326 2.115883 0.000000 15 H 3.656819 2.783463 2.546622 1.088423 0.000000 16 C 3.960106 1.711044 2.895943 2.792805 2.669866 17 H 4.629413 2.188722 3.639782 3.867718 3.722329 18 H 4.393186 2.121792 3.114400 2.700187 2.155658 19 H 3.080771 3.640905 2.665593 1.087003 1.782414 16 17 18 19 16 C 0.000000 17 H 1.090480 0.000000 18 H 1.093108 1.823847 0.000000 19 H 3.879195 4.951454 3.737242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206163 0.8354421 0.7026415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6472375688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334143321786E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.58D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002686097 0.002923636 -0.000796384 2 6 0.001650867 0.002281866 0.003046239 3 6 -0.002691848 -0.002141258 -0.007047469 4 6 0.000127169 -0.006642835 -0.006625158 5 6 0.003954805 0.001044864 0.004318367 6 6 -0.000684531 -0.002769745 0.002244390 7 1 0.000118250 -0.000043652 -0.000009505 8 1 -0.000028870 0.000078274 0.000022636 9 1 0.000244087 -0.000033863 0.000169149 10 1 0.000127539 0.000224526 0.000020906 11 8 -0.005038777 0.002540088 0.001379047 12 8 -0.040248930 0.029466860 0.020025021 13 16 -0.014648502 -0.007614719 0.031290404 14 6 0.020891433 0.000944132 -0.022764023 15 1 -0.000895076 -0.000653521 0.000602914 16 6 0.039121786 -0.019367195 -0.023493543 17 1 0.001853973 -0.001208557 -0.001599761 18 1 -0.001876115 0.001011163 0.000520491 19 1 0.000708837 -0.000040063 -0.001303722 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248930 RMS 0.011724699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007119 at pt 19 Maximum DWI gradient std dev = 0.002857750 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 2.39282 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567842 -1.146088 -0.214635 2 6 0 -1.460962 -1.379332 0.574835 3 6 0 -0.547097 -0.325571 0.864092 4 6 0 -0.804262 0.964999 0.346584 5 6 0 -1.953729 1.184996 -0.460573 6 6 0 -2.821663 0.147009 -0.736979 7 1 0 -3.256889 -1.956215 -0.453773 8 1 0 -1.256001 -2.375839 0.962656 9 1 0 -2.132218 2.178425 -0.870294 10 1 0 -3.697850 0.303456 -1.362441 11 8 0 1.757591 -1.360191 -1.134034 12 8 0 1.572101 1.232269 -0.351209 13 16 0 1.990838 -0.278057 -0.209833 14 6 0 0.749991 -0.607716 1.444134 15 1 0 1.151373 0.108056 2.160856 16 6 0 0.279899 1.938983 0.427743 17 1 0 0.173879 2.861274 -0.147630 18 1 0 0.760028 2.097328 1.398951 19 1 0 0.913778 -1.620176 1.807047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379439 0.000000 3 C 2.433169 1.424511 0.000000 4 C 2.807466 2.445249 1.414044 0.000000 5 C 2.423132 2.809034 2.452583 1.421680 0.000000 6 C 1.417521 2.429420 2.821420 2.431691 1.380988 7 H 1.090082 2.148531 3.426185 3.897363 3.400805 8 H 2.149239 1.088779 2.171602 3.427070 3.897685 9 H 3.416437 3.898285 3.433759 2.171787 1.089326 10 H 2.166922 3.404186 3.909011 3.425092 2.152310 11 O 4.427246 3.644130 3.220952 3.763221 4.550321 12 O 4.776438 4.108222 2.897382 2.491074 3.527843 13 S 4.640588 3.707213 2.756208 3.109240 4.214617 14 C 3.748250 2.497876 1.448617 2.468553 3.761891 15 H 4.587853 3.398835 2.180465 2.801865 4.203968 16 C 4.247345 3.750126 2.450005 1.459670 2.519265 17 H 4.855972 4.601891 3.420434 2.190174 2.726638 18 H 4.919159 4.207033 2.804477 2.199238 3.413892 19 H 4.053842 2.686213 2.167792 3.430415 4.608003 6 7 8 9 10 6 C 0.000000 7 H 2.166374 0.000000 8 H 3.421230 2.487149 0.000000 9 H 2.149363 4.305070 4.986861 0.000000 10 H 1.087834 2.475123 4.306660 2.491771 0.000000 11 O 4.837238 5.095392 3.809119 5.265167 5.708040 12 O 4.542221 5.787582 4.768946 3.858321 5.445886 13 S 4.859910 5.514922 4.039478 4.844595 5.833338 14 C 4.252479 4.634177 2.716999 4.628854 5.337639 15 H 4.917721 5.525421 3.660719 4.925065 5.997230 16 C 3.766621 5.334651 4.611161 2.749644 4.658561 17 H 4.085075 5.922169 5.541176 2.511296 4.796716 18 H 4.603743 5.999952 4.925845 3.677110 5.542196 19 H 4.852683 4.755912 2.447849 5.556584 5.917189 11 12 13 14 15 11 O 0.000000 12 O 2.714419 0.000000 13 S 1.442070 1.573662 0.000000 14 C 2.868524 2.699012 2.093796 0.000000 15 H 3.657807 2.784123 2.544396 1.089554 0.000000 16 C 3.937927 1.666132 2.872121 2.782033 2.667478 17 H 4.615398 2.156415 3.627755 3.859988 3.723548 18 H 4.400634 2.114438 3.121783 2.705440 2.165838 19 H 3.070761 3.637019 2.651254 1.087938 1.780005 16 17 18 19 16 C 0.000000 17 H 1.092207 0.000000 18 H 1.094916 1.821838 0.000000 19 H 3.869353 4.944857 3.742996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266252 0.8379284 0.7037853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9178258201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000012 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396171752635E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002744564 0.002794190 -0.000538470 2 6 0.001440566 0.002017850 0.003067017 3 6 -0.001760501 -0.002843011 -0.007149421 4 6 0.001089444 -0.006065353 -0.007278577 5 6 0.003806054 0.001151747 0.004318426 6 6 -0.000681080 -0.002471963 0.002426400 7 1 0.000105797 -0.000042109 -0.000000429 8 1 -0.000066335 0.000057744 0.000039334 9 1 0.000235899 -0.000017466 0.000182030 10 1 0.000131608 0.000240464 0.000032140 11 8 -0.005455825 0.003140089 0.001631157 12 8 -0.039711604 0.029628588 0.019520083 13 16 -0.015109443 -0.007751542 0.032890056 14 6 0.020601750 0.000684827 -0.023315157 15 1 -0.000781201 -0.000685081 0.000411164 16 6 0.038196075 -0.019580587 -0.023541457 17 1 0.001717378 -0.001147243 -0.001531864 18 1 -0.001822627 0.000965686 0.000267371 19 1 0.000808609 -0.000076829 -0.001429804 ------------------------------------------------------------------- Cartesian Forces: Max 0.039711604 RMS 0.011742706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0023297398 Current lowest Hessian eigenvalue = 0.0002847482 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007330 at pt 19 Maximum DWI gradient std dev = 0.002621459 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 2.65872 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569252 -1.144693 -0.214832 2 6 0 -1.460279 -1.378378 0.576400 3 6 0 -0.547765 -0.327162 0.860377 4 6 0 -0.803473 0.961983 0.342709 5 6 0 -1.951818 1.185606 -0.458379 6 6 0 -2.822007 0.145834 -0.735686 7 1 0 -3.256319 -1.956455 -0.453731 8 1 0 -1.256535 -2.375567 0.962970 9 1 0 -2.130834 2.178389 -0.869140 10 1 0 -3.697062 0.304967 -1.362187 11 8 0 1.755413 -1.358850 -1.133355 12 8 0 1.557157 1.243526 -0.343927 13 16 0 1.987901 -0.279541 -0.203376 14 6 0 0.760416 -0.607474 1.432102 15 1 0 1.147116 0.103974 2.162962 16 6 0 0.298940 1.929074 0.415757 17 1 0 0.183802 2.854465 -0.156686 18 1 0 0.749549 2.103155 1.400574 19 1 0 0.918991 -1.620795 1.797985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382201 0.000000 3 C 2.431222 1.420697 0.000000 4 C 2.804802 2.441986 1.412538 0.000000 5 C 2.422980 2.808273 2.449276 1.417902 0.000000 6 C 1.414438 2.428806 2.818389 2.429715 1.383927 7 H 1.089996 2.149676 3.423119 3.894619 3.402101 8 H 2.150697 1.088730 2.169986 3.424796 3.896871 9 H 3.415143 3.897412 3.431489 2.170278 1.089214 10 H 2.165615 3.405138 3.906078 3.422163 2.153664 11 O 4.426316 3.642021 3.216205 3.756717 4.546802 12 O 4.769435 4.101987 2.889309 2.474532 3.511319 13 S 4.638563 3.702086 2.750171 3.103443 4.211065 14 C 3.753357 2.501600 1.454917 2.468952 3.761020 15 H 4.585244 3.393089 2.180649 2.802552 4.200566 16 C 4.251142 3.749653 2.450550 1.468303 2.526415 17 H 4.855507 4.599714 3.419409 2.192166 2.727082 18 H 4.916553 4.205196 2.807361 2.198461 3.405142 19 H 4.055360 2.685509 2.168863 3.428623 4.605281 6 7 8 9 10 6 C 0.000000 7 H 2.165120 0.000000 8 H 3.419590 2.486330 0.000000 9 H 2.151001 4.305370 4.985934 0.000000 10 H 1.087909 2.476605 4.306714 2.491160 0.000000 11 O 4.834768 5.092787 3.807903 5.261633 5.705272 12 O 4.531609 5.781132 4.766830 3.840716 5.433651 13 S 4.857933 5.511494 4.034855 4.842379 5.831234 14 C 4.254472 4.637918 2.722926 4.627750 5.339448 15 H 4.915064 5.521113 3.655904 4.923596 5.994425 16 C 3.774397 5.337904 4.609650 2.759877 4.665495 17 H 4.087396 5.921791 5.539082 2.514400 4.797319 18 H 4.598992 5.997155 4.926948 3.667952 5.535222 19 H 4.851343 4.755639 2.449457 5.554168 5.916349 11 12 13 14 15 11 O 0.000000 12 O 2.726694 0.000000 13 S 1.443544 1.589033 0.000000 14 C 2.852395 2.686126 2.071002 0.000000 15 H 3.657264 2.784099 2.540386 1.090802 0.000000 16 C 3.915546 1.621791 2.848490 2.771280 2.665168 17 H 4.601723 2.125156 3.616482 3.852499 3.724774 18 H 4.406590 2.105820 3.127845 2.710834 2.176240 19 H 3.059570 3.633095 2.635712 1.088961 1.777661 16 17 18 19 16 C 0.000000 17 H 1.094210 0.000000 18 H 1.096913 1.819230 0.000000 19 H 3.859610 4.938541 3.748927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328015 0.8404815 0.7049191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2015189960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= 0.000026 -0.000045 -0.000131 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.456438513782E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.92D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002693051 0.002557280 -0.000186713 2 6 0.001150916 0.001637945 0.002961764 3 6 -0.000657934 -0.003388285 -0.007156070 4 6 0.002101001 -0.005436445 -0.007720043 5 6 0.003529778 0.001192132 0.004128470 6 6 -0.000646259 -0.002004025 0.002567703 7 1 0.000081349 -0.000033166 0.000016304 8 1 -0.000107023 0.000035280 0.000063659 9 1 0.000217976 0.000002454 0.000197554 10 1 0.000126378 0.000251324 0.000053190 11 8 -0.005787773 0.003824347 0.001889393 12 8 -0.036835298 0.028081735 0.017739498 13 16 -0.015132727 -0.007530572 0.033657555 14 6 0.019627832 0.000305624 -0.023174118 15 1 -0.000626531 -0.000700359 0.000197891 16 6 0.034960152 -0.018518471 -0.022317946 17 1 0.001483010 -0.001024730 -0.001412684 18 1 -0.001679513 0.000869304 0.000015212 19 1 0.000887718 -0.000121372 -0.001520619 ------------------------------------------------------------------- Cartesian Forces: Max 0.036835298 RMS 0.011203281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007452 at pt 29 Maximum DWI gradient std dev = 0.002565528 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 2.92460 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570726 -1.143336 -0.214825 2 6 0 -1.459716 -1.377580 0.578005 3 6 0 -0.547842 -0.329149 0.856361 4 6 0 -0.802063 0.959066 0.338322 5 6 0 -1.949933 1.186269 -0.456158 6 6 0 -2.822354 0.144861 -0.734216 7 1 0 -3.255904 -1.956626 -0.453543 8 1 0 -1.257386 -2.375420 0.963499 9 1 0 -2.129480 2.178489 -0.867771 10 1 0 -3.696280 0.306660 -1.361736 11 8 0 1.752925 -1.357095 -1.132512 12 8 0 1.542644 1.254737 -0.337044 13 16 0 1.984764 -0.281073 -0.196299 14 6 0 0.771007 -0.607454 1.419320 15 1 0 1.143610 0.099477 2.163813 16 6 0 0.317159 1.919296 0.403798 17 1 0 0.192705 2.848071 -0.165545 18 1 0 0.739331 2.108712 1.400693 19 1 0 0.925071 -1.621784 1.787684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384844 0.000000 3 C 2.429485 1.417111 0.000000 4 C 2.802540 2.439236 1.411556 0.000000 5 C 2.422949 2.807691 2.446438 1.414364 0.000000 6 C 1.411572 2.428278 2.815674 2.427929 1.386710 7 H 1.089907 2.150739 3.420253 3.892255 3.403433 8 H 2.152055 1.088682 2.168446 3.423005 3.896239 9 H 3.414023 3.896726 3.429643 2.168798 1.089110 10 H 2.164432 3.406094 3.903443 3.419404 2.154881 11 O 4.425132 3.639691 3.210268 3.749122 4.542831 12 O 4.762929 4.096410 2.881500 2.457884 3.495279 13 S 4.636413 3.696798 2.743082 3.096800 4.207430 14 C 3.758294 2.505400 1.460733 2.469229 3.760103 15 H 4.582444 3.387299 2.180404 2.803026 4.197067 16 C 4.254678 3.749270 2.451233 1.476139 2.533093 17 H 4.854926 4.597770 3.418688 2.193578 2.727075 18 H 4.913470 4.203196 2.810031 2.196864 3.395723 19 H 4.057037 2.685176 2.169733 3.427015 4.602786 6 7 8 9 10 6 C 0.000000 7 H 2.164022 0.000000 8 H 3.418066 2.485452 0.000000 9 H 2.152568 4.305762 4.985196 0.000000 10 H 1.087983 2.478146 4.306794 2.490503 0.000000 11 O 4.831944 5.090069 3.806866 5.257709 5.702145 12 O 4.521368 5.775161 4.765461 3.823544 5.421731 13 S 4.855837 5.508017 4.030256 4.840178 5.829059 14 C 4.256282 4.641540 2.729076 4.626563 5.341023 15 H 4.912179 5.516687 3.651116 4.921982 5.991407 16 C 3.781565 5.340841 4.608367 2.769497 4.671766 17 H 4.089170 5.921230 5.537361 2.516745 4.797275 18 H 4.593489 5.993919 4.928028 3.657988 5.527481 19 H 4.850176 4.755604 2.451606 5.551918 5.915626 11 12 13 14 15 11 O 0.000000 12 O 2.738366 0.000000 13 S 1.445015 1.604366 0.000000 14 C 2.835131 2.673573 2.046938 0.000000 15 H 3.654945 2.783548 2.534262 1.092179 0.000000 16 C 3.893123 1.578702 2.825357 2.760748 2.663158 17 H 4.588325 2.095343 3.606100 3.845372 3.726245 18 H 4.410931 2.096262 3.132500 2.716415 2.186966 19 H 3.046793 3.629081 2.618519 1.090088 1.775379 16 17 18 19 16 C 0.000000 17 H 1.096478 0.000000 18 H 1.099048 1.816192 0.000000 19 H 3.850187 4.932653 3.755111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392630 0.8431364 0.7060479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5006478335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= 0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511974725745E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.72D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.49D-06 Max=7.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.55D-07 Max=5.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.59D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002547404 0.002249349 0.000238665 2 6 0.000818581 0.001176813 0.002741164 3 6 0.000505162 -0.003748439 -0.007120507 4 6 0.003008665 -0.004857118 -0.007922442 5 6 0.003150810 0.001156471 0.003764985 6 6 -0.000592144 -0.001418175 0.002668938 7 1 0.000044626 -0.000015854 0.000042238 8 1 -0.000147538 0.000013379 0.000095269 9 1 0.000190922 0.000024398 0.000216648 10 1 0.000110310 0.000256257 0.000084828 11 8 -0.006046408 0.004552931 0.002129025 12 8 -0.031600600 0.024864532 0.014663340 13 16 -0.014612628 -0.007028340 0.033551992 14 6 0.018058872 -0.000186166 -0.022332654 15 1 -0.000450947 -0.000704009 -0.000009793 16 6 0.029483923 -0.016058845 -0.019801672 17 1 0.001161827 -0.000844467 -0.001249724 18 1 -0.001468937 0.000740641 -0.000194900 19 1 0.000932909 -0.000173358 -0.001565401 ------------------------------------------------------------------- Cartesian Forces: Max 0.033551992 RMS 0.010133909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007446 at pt 29 Maximum DWI gradient std dev = 0.002800488 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 3.19044 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572304 -1.141985 -0.214521 2 6 0 -1.459288 -1.376978 0.579675 3 6 0 -0.547178 -0.331619 0.851759 4 6 0 -0.799915 0.956057 0.333217 5 6 0 -1.948039 1.186982 -0.453887 6 6 0 -2.822717 0.144144 -0.732468 7 1 0 -3.255758 -1.956653 -0.453080 8 1 0 -1.258668 -2.375411 0.964380 9 1 0 -2.128162 2.178775 -0.866028 10 1 0 -3.695555 0.308626 -1.360928 11 8 0 1.749943 -1.354715 -1.131435 12 8 0 1.528974 1.265738 -0.330886 13 16 0 1.981352 -0.282689 -0.188273 14 6 0 0.782027 -0.607785 1.405356 15 1 0 1.140935 0.094290 2.163297 16 6 0 0.333988 1.910047 0.392022 17 1 0 0.200227 2.842259 -0.174342 18 1 0 0.729311 2.114065 1.399389 19 1 0 0.932257 -1.623344 1.775660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387363 0.000000 3 C 2.427918 1.413772 0.000000 4 C 2.800565 2.436918 1.410982 0.000000 5 C 2.423034 2.807316 2.444028 1.411046 0.000000 6 C 1.408937 2.427853 2.813219 2.426235 1.389309 7 H 1.089818 2.151723 3.417564 3.890156 3.404787 8 H 2.153321 1.088630 2.167023 3.421623 3.895814 9 H 3.413088 3.896258 3.428174 2.167364 1.089016 10 H 2.163379 3.407064 3.901047 3.416727 2.155932 11 O 4.423552 3.636971 3.202585 3.739873 4.538102 12 O 4.757222 4.091794 2.874127 2.441446 3.480080 13 S 4.634098 3.691235 2.734506 3.088995 4.203642 14 C 3.763098 2.509362 1.466125 2.469337 3.759154 15 H 4.579361 3.381368 2.179738 2.803343 4.193494 16 C 4.257855 3.749078 2.452117 1.483000 2.538904 17 H 4.854148 4.596139 3.418333 2.194461 2.726378 18 H 4.909912 4.201104 2.812595 2.194592 3.385605 19 H 4.058876 2.685249 2.170454 3.425546 4.600534 6 7 8 9 10 6 C 0.000000 7 H 2.163083 0.000000 8 H 3.416680 2.484536 0.000000 9 H 2.154058 4.306246 4.984679 0.000000 10 H 1.088054 2.479737 4.306916 2.489800 0.000000 11 O 4.828558 5.087194 3.806049 5.253160 5.698492 12 O 4.511813 5.769956 4.765148 3.807185 5.410430 13 S 4.853598 5.504507 4.025646 4.838002 5.826838 14 C 4.257918 4.645098 2.735580 4.625289 5.342365 15 H 4.909020 5.512051 3.646220 4.920253 5.988133 16 C 3.787832 5.343392 4.607526 2.777965 4.677028 17 H 4.090174 5.920396 5.536168 2.517943 4.796290 18 H 4.587189 5.990255 4.929168 3.647116 5.518912 19 H 4.849179 4.755822 2.454370 5.549845 5.915008 11 12 13 14 15 11 O 0.000000 12 O 2.748905 0.000000 13 S 1.446493 1.619448 0.000000 14 C 2.816038 2.661308 2.020822 0.000000 15 H 3.650446 2.782771 2.525528 1.093709 0.000000 16 C 3.870984 1.538090 2.803327 2.750829 2.661870 17 H 4.575176 2.067727 3.596930 3.838847 3.728381 18 H 4.413524 2.086378 3.135716 2.722368 2.198291 19 H 3.031826 3.624969 2.599035 1.091353 1.773153 16 17 18 19 16 C 0.000000 17 H 1.098945 0.000000 18 H 1.101223 1.812961 0.000000 19 H 3.841513 4.927472 3.761780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461550 0.8459340 0.7071679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8163182104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560113123393E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002324933 0.001902542 0.000718497 2 6 0.000480634 0.000665604 0.002407681 3 6 0.001626832 -0.003919053 -0.007069662 4 6 0.003666040 -0.004370580 -0.007847152 5 6 0.002677321 0.001034996 0.003235735 6 6 -0.000537857 -0.000771795 0.002724274 7 1 -0.000005110 0.000010537 0.000080076 8 1 -0.000184122 -0.000005871 0.000132830 9 1 0.000154559 0.000046735 0.000238947 10 1 0.000080883 0.000253556 0.000127686 11 8 -0.006239959 0.005272289 0.002312599 12 8 -0.024226303 0.020172100 0.010424952 13 16 -0.013383251 -0.006303993 0.032457399 14 6 0.015920143 -0.000784957 -0.020713090 15 1 -0.000275361 -0.000700875 -0.000185185 16 6 0.022080535 -0.012250436 -0.016111526 17 1 0.000775249 -0.000617357 -0.001050590 18 1 -0.001213700 0.000599615 -0.000332582 19 1 0.000928399 -0.000233057 -0.001550886 ------------------------------------------------------------------- Cartesian Forces: Max 0.032457399 RMS 0.008625280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007032 at pt 29 Maximum DWI gradient std dev = 0.003443018 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.45614 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.574058 -1.140598 -0.213744 2 6 0 -1.459020 -1.376654 0.581426 3 6 0 -0.545505 -0.334744 0.846110 4 6 0 -0.796866 0.952699 0.327088 5 6 0 -1.946118 1.187729 -0.451570 6 6 0 -2.823134 0.143776 -0.730282 7 1 0 -3.256122 -1.956386 -0.452066 8 1 0 -1.260566 -2.375567 0.965846 9 1 0 -2.126925 2.179333 -0.863651 10 1 0 -3.695021 0.310986 -1.359461 11 8 0 1.746151 -1.351356 -1.130022 12 8 0 1.516959 1.276210 -0.326055 13 16 0 1.977632 -0.284442 -0.178833 14 6 0 0.793722 -0.608719 1.389719 15 1 0 1.139201 0.087921 2.161274 16 6 0 0.348376 1.902067 0.380748 17 1 0 0.205687 2.837361 -0.183189 18 1 0 0.719413 2.119358 1.396751 19 1 0 0.940789 -1.625860 1.761246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389722 0.000000 3 C 2.426462 1.410724 0.000000 4 C 2.798715 2.434958 1.410701 0.000000 5 C 2.423216 2.807206 2.442052 1.407952 0.000000 6 C 1.406579 2.427569 2.810976 2.424490 1.391645 7 H 1.089733 2.152619 3.415030 3.888161 3.406108 8 H 2.154494 1.088573 2.165781 3.420583 3.895655 9 H 3.412367 3.896074 3.427063 2.165999 1.088936 10 H 2.162480 3.408060 3.898841 3.414022 2.156758 11 O 4.421334 3.633568 3.192223 3.728105 4.532119 12 O 4.752894 4.088724 2.867561 2.425910 3.466481 13 S 4.631642 3.685308 2.723832 3.079661 4.199701 14 C 3.767749 2.513545 1.471089 2.469247 3.758231 15 H 4.575835 3.375152 2.178655 2.803646 4.189955 16 C 4.260499 3.749262 2.453347 1.488542 2.543175 17 H 4.853048 4.594976 3.418479 2.194868 2.724625 18 H 4.905911 4.199098 2.815287 2.191888 3.374801 19 H 4.060815 2.685734 2.171065 3.424211 4.598595 6 7 8 9 10 6 C 0.000000 7 H 2.162305 0.000000 8 H 3.415488 2.483632 0.000000 9 H 2.155456 4.306816 4.984451 0.000000 10 H 1.088123 2.481325 4.307109 2.489071 0.000000 11 O 4.824270 5.084135 3.805525 5.247613 5.694065 12 O 4.503578 5.766096 4.766459 3.792431 5.400401 13 S 4.851270 5.501112 4.021072 4.835965 5.824724 14 C 4.259378 4.648615 2.742539 4.623969 5.343469 15 H 4.905539 5.507050 3.640976 4.918512 5.984566 16 C 3.792684 5.345433 4.607515 2.784335 4.680697 17 H 4.090045 5.919158 5.535775 2.517361 4.793924 18 H 4.580047 5.986209 4.930553 3.635197 5.509459 19 H 4.848344 4.756266 2.457781 5.548014 5.914467 11 12 13 14 15 11 O 0.000000 12 O 2.757353 0.000000 13 S 1.447980 1.633870 0.000000 14 C 2.794230 2.649511 1.991771 0.000000 15 H 3.643149 2.782361 2.513508 1.095427 0.000000 16 C 3.849800 1.502283 2.783600 2.742335 2.662105 17 H 4.562332 2.043780 3.589633 3.833444 3.731940 18 H 4.414140 2.077267 3.137489 2.729098 2.210758 19 H 3.013866 3.620885 2.576500 1.092812 1.770998 16 17 18 19 16 C 0.000000 17 H 1.101435 0.000000 18 H 1.103244 1.809877 0.000000 19 H 3.834449 4.923571 3.769419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536230 0.8489031 0.7082526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1451985264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= 0.000016 -0.000058 -0.000231 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.599030036149E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002052087 0.001547856 0.001225664 2 6 0.000181398 0.000139082 0.001955430 3 6 0.002579908 -0.003904646 -0.006995376 4 6 0.003939989 -0.003958012 -0.007441280 5 6 0.002109833 0.000821656 0.002548801 6 6 -0.000516952 -0.000142746 0.002718312 7 1 -0.000068585 0.000045562 0.000133816 8 1 -0.000211575 -0.000020690 0.000172017 9 1 0.000108459 0.000066582 0.000261195 10 1 0.000034414 0.000240150 0.000181550 11 8 -0.006364519 0.005900937 0.002379298 12 8 -0.015531499 0.014566092 0.005538720 13 16 -0.011219531 -0.005375008 0.030152862 14 6 0.013184248 -0.001481150 -0.018150069 15 1 -0.000126851 -0.000695349 -0.000296506 16 6 0.013667940 -0.007545617 -0.011712673 17 1 0.000368682 -0.000371322 -0.000828865 18 1 -0.000936871 0.000467172 -0.000384425 19 1 0.000853598 -0.000300548 -0.001458473 ------------------------------------------------------------------- Cartesian Forces: Max 0.030152862 RMS 0.006895340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005828 at pt 33 Maximum DWI gradient std dev = 0.004461296 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.72147 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.576078 -1.139136 -0.212193 2 6 0 -1.458942 -1.376772 0.583185 3 6 0 -0.542462 -0.338751 0.838792 4 6 0 -0.792794 0.948718 0.319638 5 6 0 -1.944235 1.188443 -0.449317 6 6 0 -2.823705 0.143894 -0.727452 7 1 0 -3.257480 -1.955555 -0.449928 8 1 0 -1.263312 -2.375932 0.968225 9 1 0 -2.125933 2.180275 -0.860293 10 1 0 -3.695031 0.313839 -1.356793 11 8 0 1.741090 -1.346511 -1.128187 12 8 0 1.507996 1.285548 -0.323472 13 16 0 1.973807 -0.286336 -0.167590 14 6 0 0.805936 -0.610721 1.372390 15 1 0 1.138411 0.079632 2.157859 16 6 0 0.358685 1.896543 0.370526 17 1 0 0.208048 2.833916 -0.192082 18 1 0 0.709753 2.124785 1.392881 19 1 0 0.950516 -1.629999 1.744000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391794 0.000000 3 C 2.425032 1.408105 0.000000 4 C 2.796798 2.433334 1.410590 0.000000 5 C 2.423443 2.807472 2.440597 1.405196 0.000000 6 C 1.404627 2.427504 2.808939 2.422548 1.393523 7 H 1.089664 2.153382 3.412650 3.886093 3.407248 8 H 2.155552 1.088507 2.164829 3.419847 3.895876 9 H 3.411914 3.896292 3.426334 2.164770 1.088874 10 H 2.161782 3.409073 3.896814 3.411227 2.157251 11 O 4.418143 3.629037 3.177923 3.712794 4.524210 12 O 4.750909 4.088116 2.862443 2.412609 3.455889 13 S 4.629332 3.679195 2.710565 3.068687 4.195879 14 C 3.772021 2.517806 1.475422 2.469023 3.757532 15 H 4.571648 3.368524 2.177226 2.804268 4.186828 16 C 4.262363 3.750144 2.455174 1.492269 2.544993 17 H 4.851485 4.594539 3.419325 2.194883 2.721410 18 H 4.901646 4.197589 2.818522 2.189208 3.363642 19 H 4.062573 2.686466 2.171567 3.423116 4.597155 6 7 8 9 10 6 C 0.000000 7 H 2.161682 0.000000 8 H 3.414626 2.482858 0.000000 9 H 2.156706 4.307423 4.984638 0.000000 10 H 1.088191 2.482741 4.307416 2.488406 0.000000 11 O 4.818636 5.081012 3.805402 5.240597 5.688623 12 O 4.497800 5.764591 4.770227 3.780761 5.392908 13 S 4.849193 5.498398 4.016893 4.834447 5.823242 14 C 4.260642 4.651965 2.749747 4.622812 5.344338 15 H 4.901786 5.501491 3.635010 4.917101 5.980785 16 C 3.795384 5.346818 4.608922 2.787247 4.682008 17 H 4.088320 5.917382 5.536581 2.514203 4.789715 18 H 4.572206 5.981979 4.932522 3.622291 5.499306 19 H 4.847630 4.756736 2.461560 5.546627 5.913927 11 12 13 14 15 11 O 0.000000 12 O 2.762178 0.000000 13 S 1.449439 1.646845 0.000000 14 C 2.769257 2.639066 1.959767 0.000000 15 H 3.632520 2.783492 2.497905 1.097309 0.000000 16 C 3.830741 1.475081 2.768240 2.736812 2.665276 17 H 4.549998 2.025975 3.585315 3.830218 3.738165 18 H 4.412406 2.070598 3.137899 2.737273 2.225217 19 H 2.992462 3.617408 2.550829 1.094498 1.769018 16 17 18 19 16 C 0.000000 17 H 1.103579 0.000000 18 H 1.104787 1.807396 0.000000 19 H 3.830561 4.922013 3.778843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616435 0.8519749 0.7092185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4707138628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000021 -0.000065 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628630568183E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001786980 0.001220199 0.001700565 2 6 -0.000022893 -0.000344307 0.001386100 3 6 0.003162431 -0.003708308 -0.006828003 4 6 0.003759165 -0.003539086 -0.006684862 5 6 0.001480865 0.000532150 0.001756196 6 6 -0.000582168 0.000347315 0.002631749 7 1 -0.000143126 0.000084479 0.000205691 8 1 -0.000221843 -0.000029843 0.000200725 9 1 0.000054983 0.000077982 0.000273293 10 1 -0.000031031 0.000212760 0.000242255 11 8 -0.006388168 0.006317256 0.002241205 12 8 -0.007424286 0.009248794 0.001190826 13 16 -0.007969028 -0.004207878 0.026415873 14 6 0.009888558 -0.002227634 -0.014502597 15 1 -0.000044328 -0.000688696 -0.000304320 16 6 0.006217004 -0.003125002 -0.007670336 17 1 0.000029749 -0.000162707 -0.000618080 18 1 -0.000668343 0.000363663 -0.000366079 19 1 0.000689437 -0.000371137 -0.001270203 ------------------------------------------------------------------- Cartesian Forces: Max 0.026415873 RMS 0.005290997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003850 at pt 33 Maximum DWI gradient std dev = 0.004966886 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26469 NET REACTION COORDINATE UP TO THIS POINT = 3.98615 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578478 -1.137607 -0.209532 2 6 0 -1.459044 -1.377541 0.584672 3 6 0 -0.537952 -0.343710 0.829402 4 6 0 -0.787859 0.944053 0.310917 5 6 0 -1.942587 1.188970 -0.447416 6 6 0 -2.824656 0.144564 -0.723842 7 1 0 -3.260567 -1.953839 -0.445755 8 1 0 -1.266954 -2.376557 0.971652 9 1 0 -2.125498 2.181602 -0.855813 10 1 0 -3.696251 0.317090 -1.352219 11 8 0 1.734372 -1.339751 -1.126022 12 8 0 1.503290 1.293168 -0.323729 13 16 0 1.970641 -0.288185 -0.154860 14 6 0 0.817443 -0.614407 1.354958 15 1 0 1.137899 0.068710 2.154216 16 6 0 0.363934 1.894307 0.361641 17 1 0 0.206767 2.832223 -0.201017 18 1 0 0.700809 2.130513 1.387853 19 1 0 0.960049 -1.636552 1.724823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393363 0.000000 3 C 2.423510 1.406097 0.000000 4 C 2.794726 2.432124 1.410537 0.000000 5 C 2.423615 2.808202 2.439749 1.403014 0.000000 6 C 1.403239 2.427737 2.807132 2.420423 1.394720 7 H 1.089624 2.153923 3.410450 3.883891 3.407979 8 H 2.156453 1.088433 2.164288 3.419437 3.896565 9 H 3.411748 3.897006 3.425997 2.163808 1.088835 10 H 2.161318 3.410047 3.894994 3.408496 2.157356 11 O 4.413785 3.622956 3.158993 3.693536 4.513863 12 O 4.752109 4.090636 2.859327 2.402920 3.449670 13 S 4.628066 3.673737 2.695348 3.056908 4.192962 14 C 3.775400 2.521528 1.478709 2.468970 3.757457 15 H 4.566614 3.361431 2.175706 2.805801 4.184837 16 C 4.263394 3.752063 2.457828 1.494049 2.544034 17 H 4.849455 4.595035 3.420954 2.194663 2.716747 18 H 4.897547 4.197202 2.822796 2.187147 3.352947 19 H 4.063478 2.686828 2.171918 3.422548 4.596465 6 7 8 9 10 6 C 0.000000 7 H 2.161167 0.000000 8 H 3.414262 2.482383 0.000000 9 H 2.157722 4.307946 4.985332 0.000000 10 H 1.088256 2.483670 4.307853 2.487990 0.000000 11 O 4.811411 5.078315 3.805674 5.231781 5.682249 12 O 4.495609 5.766479 4.776938 3.773663 5.389411 13 S 4.848287 5.497687 4.014019 4.834205 5.823547 14 C 4.261728 4.654761 2.756230 4.622345 5.345084 15 H 4.898041 5.495184 3.627823 4.916741 5.977105 16 C 3.795653 5.347627 4.612177 2.786037 4.680815 17 H 4.084897 5.915124 5.538808 2.508291 4.783797 18 H 4.564225 5.978005 4.935483 3.608968 5.489138 19 H 4.846888 4.756646 2.464633 5.546042 5.913209 11 12 13 14 15 11 O 0.000000 12 O 2.762125 0.000000 13 S 1.450782 1.657592 0.000000 14 C 2.742652 2.631961 1.927651 0.000000 15 H 3.619323 2.788014 2.480457 1.099161 0.000000 16 C 3.814495 1.459190 2.758904 2.736055 2.673041 17 H 4.538125 2.016116 3.584735 3.830567 3.748484 18 H 4.408010 2.067519 3.137282 2.747594 2.242631 19 H 2.969003 3.615927 2.524400 1.096319 1.767463 16 17 18 19 16 C 0.000000 17 H 1.104976 0.000000 18 H 1.105617 1.805819 0.000000 19 H 3.831524 4.924047 3.790980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697795 0.8548622 0.7099184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7593416808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000059 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650721755737E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001629386 0.000945126 0.002040266 2 6 -0.000103648 -0.000698278 0.000747437 3 6 0.003163063 -0.003342206 -0.006418807 4 6 0.003232618 -0.003035207 -0.005714964 5 6 0.000905353 0.000224151 0.001003218 6 6 -0.000771384 0.000577162 0.002475178 7 1 -0.000216382 0.000115459 0.000286022 8 1 -0.000206850 -0.000034095 0.000197500 9 1 0.000005458 0.000072344 0.000258752 10 1 -0.000106417 0.000174488 0.000298339 11 8 -0.006239942 0.006427492 0.001845781 12 8 -0.002093818 0.005540205 -0.001288448 13 16 -0.003979134 -0.002798841 0.021491701 14 6 0.006407696 -0.002874784 -0.010085706 15 1 -0.000059700 -0.000675388 -0.000194456 16 6 0.001837778 -0.000437862 -0.005141503 17 1 -0.000147430 -0.000049963 -0.000472654 18 1 -0.000449154 0.000295416 -0.000326279 19 1 0.000451280 -0.000425218 -0.001001378 ------------------------------------------------------------------- Cartesian Forces: Max 0.021491701 RMS 0.004022650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002008 at pt 33 Maximum DWI gradient std dev = 0.004004363 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 4.25065 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581517 -1.136063 -0.205594 2 6 0 -1.459269 -1.379057 0.585450 3 6 0 -0.532529 -0.349430 0.818163 4 6 0 -0.782446 0.938909 0.301229 5 6 0 -1.941335 1.189130 -0.446156 6 6 0 -2.826360 0.145626 -0.719398 7 1 0 -3.266087 -1.951122 -0.438634 8 1 0 -1.271139 -2.377510 0.975588 9 1 0 -2.125824 2.183037 -0.850658 10 1 0 -3.699454 0.320526 -1.345134 11 8 0 1.725902 -1.330893 -1.123876 12 8 0 1.502427 1.299245 -0.326137 13 16 0 1.969239 -0.289592 -0.141676 14 6 0 0.826463 -0.620182 1.340204 15 1 0 1.135942 0.054805 2.152662 16 6 0 0.365632 1.894479 0.353239 17 1 0 0.203039 2.831540 -0.210678 18 1 0 0.692884 2.136649 1.381495 19 1 0 0.967110 -1.645946 1.705879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394359 0.000000 3 C 2.421822 1.404683 0.000000 4 C 2.792676 2.431427 1.410495 0.000000 5 C 2.423680 2.809303 2.439345 1.401507 0.000000 6 C 1.402380 2.428214 2.805501 2.418381 1.395289 7 H 1.089617 2.154205 3.408415 3.881772 3.408256 8 H 2.157191 1.088351 2.164125 3.419388 3.897620 9 H 3.411772 3.898103 3.425921 2.163184 1.088810 10 H 2.161015 3.410889 3.893341 3.406148 2.157224 11 O 4.408521 3.615167 3.136127 3.670795 4.500939 12 O 4.756454 4.095844 2.858076 2.396680 3.447612 13 S 4.629253 3.670193 2.680245 3.045841 4.191887 14 C 3.777559 2.523909 1.480774 2.469579 3.758377 15 H 4.560596 3.353689 2.174417 2.808853 4.184517 16 C 4.264055 3.755026 2.461295 1.494623 2.541387 17 H 4.847231 4.596326 3.423177 2.194375 2.711328 18 H 4.893996 4.198290 2.828351 2.185899 3.343234 19 H 4.062814 2.685871 2.172075 3.422786 4.596517 6 7 8 9 10 6 C 0.000000 7 H 2.160680 0.000000 8 H 3.414367 2.482267 0.000000 9 H 2.158477 4.308274 4.986406 0.000000 10 H 1.088314 2.483934 4.308347 2.487924 0.000000 11 O 4.802791 5.076829 3.805970 5.220933 5.675440 12 O 4.497098 5.772024 4.785988 3.770997 5.390344 13 S 4.849840 5.500682 4.013443 4.835917 5.827060 14 C 4.262809 4.656676 2.760630 4.623192 5.346016 15 H 4.894570 5.487842 3.618797 4.918172 5.973796 16 C 3.794450 5.348372 4.616949 2.782083 4.678324 17 H 4.080464 5.912753 5.542078 2.500747 4.777199 18 H 4.556644 5.974629 4.939613 3.595800 5.479548 19 H 4.845835 4.755210 2.465414 5.546461 5.912064 11 12 13 14 15 11 O 0.000000 12 O 2.757527 0.000000 13 S 1.451977 1.666236 0.000000 14 C 2.717681 2.630175 1.900314 0.000000 15 H 3.606094 2.797747 2.465153 1.100669 0.000000 16 C 3.799372 1.451950 2.754390 2.740435 2.686206 17 H 4.525361 2.012379 3.586877 3.835137 3.763767 18 H 4.400893 2.067031 3.136205 2.760374 2.263863 19 H 2.946615 3.617984 2.501483 1.098040 1.766543 16 17 18 19 16 C 0.000000 17 H 1.105678 0.000000 18 H 1.105917 1.804948 0.000000 19 H 3.837449 4.929998 3.806370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775604 0.8571711 0.7102364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9859661244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000217 -0.000119 -0.000149 Rot= 1.000000 -0.000040 -0.000073 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667472649500E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001640922 0.000709792 0.002174109 2 6 -0.000127407 -0.000874221 0.000131997 3 6 0.002627438 -0.002853605 -0.005640939 4 6 0.002607051 -0.002491129 -0.004781421 5 6 0.000496796 -0.000048555 0.000422670 6 6 -0.001047659 0.000569782 0.002308255 7 1 -0.000270316 0.000128526 0.000349722 8 1 -0.000168098 -0.000037694 0.000148877 9 1 -0.000024021 0.000047703 0.000208877 10 1 -0.000171541 0.000138459 0.000338274 11 8 -0.005840709 0.006290868 0.001277217 12 8 0.000428049 0.003438568 -0.001915284 13 16 -0.000235289 -0.001332661 0.016357829 14 6 0.003412657 -0.003195844 -0.005868321 15 1 -0.000146772 -0.000644783 -0.000031498 16 6 0.000361118 0.000373765 -0.004047771 17 1 -0.000167630 -0.000030362 -0.000411826 18 1 -0.000302849 0.000244760 -0.000301986 19 1 0.000210103 -0.000433368 -0.000718784 ------------------------------------------------------------------- Cartesian Forces: Max 0.016357829 RMS 0.003061042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001028 at pt 33 Maximum DWI gradient std dev = 0.003717152 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26467 NET REACTION COORDINATE UP TO THIS POINT = 4.51532 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585605 -1.134608 -0.200471 2 6 0 -1.459645 -1.381231 0.585129 3 6 0 -0.527161 -0.355538 0.806015 4 6 0 -0.776918 0.933531 0.290839 5 6 0 -1.940488 1.188749 -0.445696 6 6 0 -2.829225 0.146823 -0.714059 7 1 0 -3.274355 -1.947634 -0.428292 8 1 0 -1.275229 -2.378924 0.978745 9 1 0 -2.126703 2.184051 -0.845894 10 1 0 -3.705134 0.324087 -1.335260 11 8 0 1.716014 -1.319927 -1.122193 12 8 0 1.504358 1.304133 -0.329366 13 16 0 1.970302 -0.290187 -0.129039 14 6 0 0.831972 -0.627776 1.330054 15 1 0 1.130919 0.038350 2.154941 16 6 0 0.366161 1.895276 0.344202 17 1 0 0.198959 2.830484 -0.222175 18 1 0 0.685841 2.143050 1.373600 19 1 0 0.970286 -1.657690 1.689050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394910 0.000000 3 C 2.420156 1.403697 0.000000 4 C 2.791045 2.431223 1.410491 0.000000 5 C 2.423695 2.810446 2.439077 1.400541 0.000000 6 C 1.401851 2.428700 2.804013 2.416752 1.395522 7 H 1.089629 2.154300 3.406664 3.880136 3.408285 8 H 2.157767 1.088271 2.164148 3.419633 3.898704 9 H 3.411841 3.899234 3.425908 2.162841 1.088788 10 H 2.160760 3.411484 3.891845 3.404419 2.157067 11 O 4.403162 3.606038 3.111248 3.645468 4.485656 12 O 4.763598 4.102779 2.858438 2.392953 3.448741 13 S 4.634051 3.669462 2.667568 3.036611 4.193066 14 C 3.778785 2.524702 1.481882 2.471068 3.760264 15 H 4.553718 3.345228 2.173472 2.813551 4.185723 16 C 4.264948 3.758605 2.465250 1.494801 2.538454 17 H 4.845226 4.597961 3.425662 2.194071 2.706010 18 H 4.891124 4.200637 2.834866 2.185171 3.334387 19 H 4.060575 2.683214 2.172027 3.423762 4.596952 6 7 8 9 10 6 C 0.000000 7 H 2.160221 0.000000 8 H 3.414657 2.482392 0.000000 9 H 2.158985 4.308401 4.987490 0.000000 10 H 1.088361 2.483723 4.308750 2.488049 0.000000 11 O 4.793445 5.077332 3.805647 5.207751 5.668952 12 O 4.501922 5.780993 4.796058 3.771692 5.395472 13 S 4.854759 5.508458 4.015405 4.839544 5.834627 14 C 4.264125 4.657868 2.762288 4.625460 5.347455 15 H 4.891387 5.479386 3.607798 4.921498 5.970809 16 C 3.793085 5.349585 4.622293 2.777425 4.675966 17 H 4.076013 5.910737 5.545572 2.493111 4.771050 18 H 4.549608 5.971906 4.944690 3.583049 5.470577 19 H 4.844325 4.752282 2.463139 5.547635 5.910452 11 12 13 14 15 11 O 0.000000 12 O 2.749374 0.000000 13 S 1.453059 1.673049 0.000000 14 C 2.697057 2.634018 1.881147 0.000000 15 H 3.595394 2.813085 2.455415 1.101604 0.000000 16 C 3.782848 1.448668 2.751995 2.748577 2.704035 17 H 4.509700 2.011294 3.589557 3.843134 3.783548 18 H 4.391178 2.067329 3.135029 2.775018 2.288743 19 H 2.928016 3.623760 2.485064 1.099424 1.766185 16 17 18 19 16 C 0.000000 17 H 1.106053 0.000000 18 H 1.106006 1.804472 0.000000 19 H 3.846706 4.938768 3.824401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849693 0.8585786 0.7101297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1459048728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000346 -0.000174 -0.000071 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680551215004E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001764842 0.000502318 0.002126101 2 6 -0.000186845 -0.000897998 -0.000356313 3 6 0.001877876 -0.002336908 -0.004582067 4 6 0.002040885 -0.002035544 -0.004013140 5 6 0.000255997 -0.000277832 0.000018430 6 6 -0.001328308 0.000467258 0.002179442 7 1 -0.000293978 0.000125442 0.000374969 8 1 -0.000120168 -0.000045466 0.000069672 9 1 -0.000027652 0.000013843 0.000134084 10 1 -0.000212896 0.000115463 0.000359134 11 8 -0.005172531 0.006038716 0.000705652 12 8 0.001560974 0.002156590 -0.001620212 13 16 0.002301796 -0.000175528 0.012114811 14 6 0.001405447 -0.003061471 -0.002845449 15 1 -0.000228794 -0.000583457 0.000087089 16 6 0.000181837 0.000241520 -0.003577034 17 1 -0.000114343 -0.000058444 -0.000396051 18 1 -0.000217392 0.000197188 -0.000287324 19 1 0.000042936 -0.000385688 -0.000491794 ------------------------------------------------------------------- Cartesian Forces: Max 0.012114811 RMS 0.002404653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000382 at pt 33 Maximum DWI gradient std dev = 0.003719157 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26471 NET REACTION COORDINATE UP TO THIS POINT = 4.78002 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590958 -1.133360 -0.194531 2 6 0 -1.460325 -1.383809 0.583636 3 6 0 -0.522699 -0.361583 0.794320 4 6 0 -0.771647 0.928091 0.280149 5 6 0 -1.939973 1.187704 -0.446101 6 6 0 -2.833448 0.147987 -0.707869 7 1 0 -3.284913 -1.943837 -0.415581 8 1 0 -1.278673 -2.380922 0.979826 9 1 0 -2.127555 2.184143 -0.842766 10 1 0 -3.713211 0.327860 -1.322906 11 8 0 1.705634 -1.307201 -1.121304 12 8 0 1.508511 1.307812 -0.332289 13 16 0 1.973568 -0.289944 -0.117517 14 6 0 0.834312 -0.636071 1.324302 15 1 0 1.122952 0.021073 2.160490 16 6 0 0.366821 1.895454 0.334280 17 1 0 0.196002 2.828070 -0.235831 18 1 0 0.679416 2.149272 1.364439 19 1 0 0.970138 -1.670148 1.675138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395205 0.000000 3 C 2.418917 1.403024 0.000000 4 C 2.790124 2.431309 1.410534 0.000000 5 C 2.423717 2.811245 2.438770 1.399937 0.000000 6 C 1.401488 2.428960 2.802818 2.415733 1.395647 7 H 1.089638 2.154341 3.405468 3.879242 3.408276 8 H 2.158151 1.088209 2.164171 3.419969 3.899445 9 H 3.411858 3.900013 3.425834 2.162659 1.088771 10 H 2.160520 3.411775 3.890674 3.403361 2.156964 11 O 4.398845 3.596664 3.086953 3.619050 4.468882 12 O 4.773253 4.110685 2.860409 2.391315 3.452452 13 S 4.642432 3.671482 2.658557 3.029514 4.196095 14 C 3.779765 2.524492 1.482466 2.473048 3.762598 15 H 4.546643 3.336688 2.172790 2.819197 4.187703 16 C 4.266357 3.762207 2.469230 1.494934 2.535981 17 H 4.843736 4.599442 3.428065 2.193741 2.701371 18 H 4.888906 4.203666 2.841568 2.184617 3.326239 19 H 4.057734 2.679649 2.171807 3.425004 4.597360 6 7 8 9 10 6 C 0.000000 7 H 2.159857 0.000000 8 H 3.414823 2.482580 0.000000 9 H 2.159262 4.308386 4.988212 0.000000 10 H 1.088397 2.483402 4.308950 2.488097 0.000000 11 O 4.784534 5.080248 3.804433 5.192341 5.663741 12 O 4.509862 5.792847 4.805912 3.774853 5.404444 13 S 4.862890 5.520492 4.019131 4.844203 5.845862 14 C 4.265786 4.658912 2.761860 4.628440 5.349471 15 H 4.888424 5.470493 3.596019 4.925872 5.967968 16 C 3.792285 5.351412 4.627285 2.773209 4.674428 17 H 4.072251 5.909330 5.548521 2.486349 4.765997 18 H 4.543106 5.969750 4.950221 3.571002 5.462100 19 H 4.842685 4.748839 2.458822 5.548973 5.908812 11 12 13 14 15 11 O 0.000000 12 O 2.738557 0.000000 13 S 1.454025 1.677864 0.000000 14 C 2.681531 2.641500 1.869906 0.000000 15 H 3.588037 2.831661 2.451448 1.101981 0.000000 16 C 3.764060 1.446753 2.749858 2.758136 2.723983 17 H 4.490380 2.010763 3.591065 3.852497 3.805368 18 H 4.379412 2.067448 3.133815 2.789936 2.315092 19 H 2.914237 3.631509 2.474964 1.100386 1.766111 16 17 18 19 16 C 0.000000 17 H 1.106335 0.000000 18 H 1.106060 1.804251 0.000000 19 H 3.856865 4.948237 3.843048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923321 0.8589634 0.7096263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2490432856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000437 -0.000220 -0.000029 Rot= 1.000000 -0.000009 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691268900950E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001878459 0.000345411 0.001984478 2 6 -0.000289656 -0.000837720 -0.000643153 3 6 0.001220198 -0.001892301 -0.003538751 4 6 0.001581960 -0.001719426 -0.003409862 5 6 0.000122835 -0.000458395 -0.000258317 6 6 -0.001546109 0.000375518 0.002083713 7 1 -0.000290509 0.000113774 0.000364090 8 1 -0.000081162 -0.000055947 -0.000005377 9 1 -0.000014899 -0.000016491 0.000056603 10 1 -0.000231379 0.000104173 0.000364525 11 8 -0.004327810 0.005728176 0.000236819 12 8 0.002172411 0.001304015 -0.001055961 13 16 0.003429808 0.000426142 0.009197140 14 6 0.000372332 -0.002593414 -0.001248736 15 1 -0.000257749 -0.000489175 0.000126547 16 6 0.000277801 -0.000089090 -0.003256941 17 1 -0.000055973 -0.000093339 -0.000385764 18 1 -0.000171799 0.000155544 -0.000271772 19 1 -0.000031840 -0.000307454 -0.000339283 ------------------------------------------------------------------- Cartesian Forces: Max 0.009197140 RMS 0.001994169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003870487 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26510 NET REACTION COORDINATE UP TO THIS POINT = 5.04512 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597463 -1.132324 -0.188103 2 6 0 -1.461445 -1.386552 0.581285 3 6 0 -0.519401 -0.367340 0.783796 4 6 0 -0.766846 0.922627 0.269455 5 6 0 -1.939705 1.185996 -0.447338 6 6 0 -2.838961 0.149096 -0.700944 7 1 0 -3.296926 -1.940068 -0.401642 8 1 0 -1.281427 -2.383491 0.978562 9 1 0 -2.127905 2.183139 -0.841925 10 1 0 -3.723250 0.331929 -1.308619 11 8 0 1.695731 -1.293221 -1.121345 12 8 0 1.514536 1.310384 -0.334219 13 16 0 1.978169 -0.289213 -0.107053 14 6 0 0.834658 -0.643946 1.321244 15 1 0 1.113388 0.004906 2.167281 16 6 0 0.367879 1.894660 0.323711 17 1 0 0.194485 2.824098 -0.251284 18 1 0 0.673187 2.155124 1.354482 19 1 0 0.968298 -1.681716 1.663914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395395 0.000000 3 C 2.418291 1.402587 0.000000 4 C 2.789865 2.431463 1.410599 0.000000 5 C 2.423728 2.811548 2.438402 1.399555 0.000000 6 C 1.401201 2.428966 2.802056 2.415302 1.395757 7 H 1.089632 2.154418 3.404906 3.879008 3.408286 8 H 2.158350 1.088174 2.164135 3.420240 3.899712 9 H 3.411783 3.900306 3.425667 2.162531 1.088767 10 H 2.160322 3.411844 3.889965 3.402877 2.156912 11 O 4.396401 3.588234 3.064903 3.592852 4.451651 12 O 4.785051 4.119232 2.863846 2.391543 3.458331 13 S 4.653366 3.675446 2.652843 3.024139 4.200211 14 C 3.781018 2.524102 1.482847 2.474919 3.764792 15 H 4.539994 3.328859 2.172234 2.824754 4.189581 16 C 4.268237 3.765518 2.472972 1.495123 2.534101 17 H 4.842752 4.600527 3.430204 2.193381 2.697514 18 H 4.887130 4.206894 2.847942 2.184040 3.318580 19 H 4.055423 2.676352 2.171507 3.426054 4.597569 6 7 8 9 10 6 C 0.000000 7 H 2.159611 0.000000 8 H 3.414769 2.482705 0.000000 9 H 2.159353 4.308282 4.988467 0.000000 10 H 1.088423 2.483210 4.308968 2.487952 0.000000 11 O 4.777075 5.085569 3.802863 5.175263 5.660525 12 O 4.520621 5.806906 4.815134 3.779794 5.416755 13 S 4.873352 5.535226 4.023620 4.848959 5.859672 14 C 4.267743 4.660285 2.760663 4.631251 5.351919 15 H 4.885547 5.461974 3.585057 4.930112 5.965057 16 C 3.792194 5.353698 4.631589 2.769633 4.673753 17 H 4.069352 5.908455 5.550659 2.480561 4.762091 18 H 4.536971 5.967945 4.955891 3.559650 5.453880 19 H 4.841451 4.746094 2.454273 5.550028 5.907736 11 12 13 14 15 11 O 0.000000 12 O 2.726015 0.000000 13 S 1.454850 1.680854 0.000000 14 C 2.670064 2.649943 1.863729 0.000000 15 H 3.583200 2.850035 2.450908 1.102034 0.000000 16 C 3.743523 1.445363 2.747343 2.767214 2.743302 17 H 4.468004 2.010160 3.590966 3.861346 3.826446 18 H 4.366508 2.067163 3.132706 2.803921 2.340483 19 H 2.904782 3.639173 2.468852 1.101022 1.766104 16 17 18 19 16 C 0.000000 17 H 1.106589 0.000000 18 H 1.106139 1.804208 0.000000 19 H 3.866150 4.956726 3.860594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8000045 0.8584566 0.7087997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3132205905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000478 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700440416517E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001910307 0.000249383 0.001830373 2 6 -0.000390917 -0.000748491 -0.000738684 3 6 0.000750812 -0.001552872 -0.002726982 4 6 0.001227761 -0.001498499 -0.002943586 5 6 0.000041930 -0.000576522 -0.000442684 6 6 -0.001666829 0.000317822 0.001992820 7 1 -0.000272227 0.000099756 0.000336541 8 1 -0.000057982 -0.000062053 -0.000053287 9 1 0.000000140 -0.000038162 -0.000006130 10 1 -0.000233525 0.000097489 0.000359192 11 8 -0.003437334 0.005351868 -0.000130541 12 8 0.002501102 0.000782492 -0.000467183 13 16 0.003635638 0.000552765 0.007283342 14 6 -0.000068688 -0.002035494 -0.000582354 15 1 -0.000245459 -0.000381520 0.000115785 16 6 0.000343521 -0.000335107 -0.002964614 17 1 -0.000015843 -0.000118168 -0.000369539 18 1 -0.000151190 0.000126120 -0.000254699 19 1 -0.000050603 -0.000230808 -0.000237769 ------------------------------------------------------------------- Cartesian Forces: Max 0.007283342 RMS 0.001712472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004240200 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 5.31059 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.604865 -1.131423 -0.181304 2 6 0 -1.463046 -1.389323 0.578517 3 6 0 -0.517123 -0.372793 0.774382 4 6 0 -0.762549 0.917134 0.258796 5 6 0 -1.939644 1.183735 -0.449315 6 6 0 -2.845544 0.150178 -0.693402 7 1 0 -3.309771 -1.936423 -0.387070 8 1 0 -1.283793 -2.386463 0.975599 9 1 0 -2.127675 2.181149 -0.843332 10 1 0 -3.734775 0.336280 -1.292848 11 8 0 1.686940 -1.278435 -1.122357 12 8 0 1.522076 1.312177 -0.334779 13 16 0 1.983375 -0.288403 -0.097402 14 6 0 0.833947 -0.650882 1.319403 15 1 0 1.103314 -0.009057 2.173722 16 6 0 0.369191 1.893055 0.312730 17 1 0 0.194108 2.818796 -0.268145 18 1 0 0.666635 2.160807 1.344058 19 1 0 0.965908 -1.691648 1.654965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395561 0.000000 3 C 2.418164 1.402308 0.000000 4 C 2.790054 2.431597 1.410665 0.000000 5 C 2.423696 2.811443 2.437987 1.399303 0.000000 6 C 1.400954 2.428815 2.801684 2.415320 1.395877 7 H 1.089614 2.154546 3.404819 3.879211 3.408300 8 H 2.158421 1.088161 2.164056 3.420417 3.899594 9 H 3.411616 3.900213 3.425420 2.162404 1.088780 10 H 2.160180 3.411813 3.889667 3.402810 2.156901 11 O 4.396223 3.581575 3.045602 3.567647 4.434791 12 O 4.798580 4.128337 2.868395 2.393304 3.465995 13 S 4.665798 3.680586 2.649456 3.019983 4.204891 14 C 3.782653 2.523962 1.483163 2.476361 3.766562 15 H 4.533921 3.322050 2.171698 2.829526 4.190784 16 C 4.270426 3.768520 2.476437 1.495381 2.532700 17 H 4.842109 4.601224 3.432047 2.192983 2.694280 18 H 4.885511 4.210109 2.853935 2.183365 3.311125 19 H 4.054152 2.673941 2.171217 3.426747 4.597614 6 7 8 9 10 6 C 0.000000 7 H 2.159457 0.000000 8 H 3.414554 2.482738 0.000000 9 H 2.159319 4.308124 4.988359 0.000000 10 H 1.088440 2.483192 4.308885 2.487645 0.000000 11 O 4.771619 5.093203 3.801894 5.157312 5.659625 12 O 4.533757 5.822618 4.823891 3.786083 5.431828 13 S 4.885287 5.551331 4.028347 4.853435 5.875080 14 C 4.269864 4.662088 2.759577 4.633469 5.354584 15 H 4.882544 5.454147 3.575729 4.933449 5.961835 16 C 3.792683 5.356248 4.635302 2.766554 4.673753 17 H 4.067167 5.907912 5.552099 2.475502 4.759099 18 H 4.530924 5.966231 4.961613 3.548699 5.445603 19 H 4.840900 4.744603 2.450604 5.550703 5.907496 11 12 13 14 15 11 O 0.000000 12 O 2.712697 0.000000 13 S 1.455530 1.682557 0.000000 14 C 2.661505 2.657714 1.860085 0.000000 15 H 3.579954 2.865938 2.451642 1.101980 0.000000 16 C 3.722134 1.444241 2.744551 2.775069 2.760482 17 H 4.443593 2.009437 3.589612 3.868897 3.845272 18 H 4.353460 2.066506 3.132131 2.816771 2.363756 19 H 2.898991 3.645733 2.464778 1.101457 1.766097 16 17 18 19 16 C 0.000000 17 H 1.106827 0.000000 18 H 1.106256 1.804281 0.000000 19 H 3.873985 4.963681 3.876550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080768 0.8572610 0.7077113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3511792667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000494 -0.000226 -0.000048 Rot= 1.000000 0.000043 -0.000075 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708464585545E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001862819 0.000198562 0.001700133 2 6 -0.000465491 -0.000652103 -0.000704527 3 6 0.000443308 -0.001296640 -0.002168601 4 6 0.000958991 -0.001323266 -0.002589353 5 6 -0.000019132 -0.000631298 -0.000557068 6 6 -0.001688602 0.000281234 0.001887864 7 1 -0.000248872 0.000087390 0.000307880 8 1 -0.000047407 -0.000060769 -0.000072282 9 1 0.000009476 -0.000051585 -0.000048360 10 1 -0.000224244 0.000090714 0.000346008 11 8 -0.002590901 0.004911440 -0.000418590 12 8 0.002621998 0.000500149 0.000077061 13 16 0.003418947 0.000421564 0.005933025 14 6 -0.000242163 -0.001545110 -0.000343329 15 1 -0.000217989 -0.000282617 0.000087893 16 6 0.000342502 -0.000455382 -0.002685002 17 1 0.000007604 -0.000131817 -0.000348906 18 1 -0.000145648 0.000108886 -0.000238214 19 1 -0.000049558 -0.000169354 -0.000165634 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933025 RMS 0.001491416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004571152 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 5.57623 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612916 -1.130569 -0.174110 2 6 0 -1.465111 -1.392031 0.575714 3 6 0 -0.515623 -0.377973 0.765730 4 6 0 -0.758718 0.911636 0.248086 5 6 0 -1.939797 1.181072 -0.451926 6 6 0 -2.852925 0.151248 -0.685370 7 1 0 -3.323117 -1.932866 -0.371965 8 1 0 -1.286106 -2.389586 0.971855 9 1 0 -2.127064 2.178394 -0.846612 10 1 0 -3.747339 0.340808 -1.275974 11 8 0 1.679630 -1.263227 -1.124339 12 8 0 1.530775 1.313521 -0.333738 13 16 0 1.988766 -0.287787 -0.088421 14 6 0 0.832663 -0.656834 1.317977 15 1 0 1.093246 -0.020552 2.179076 16 6 0 0.370537 1.890936 0.301491 17 1 0 0.194511 2.812469 -0.286178 18 1 0 0.659290 2.166661 1.333352 19 1 0 0.963382 -1.699867 1.647955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.418334 1.402122 0.000000 4 C 2.790502 2.431709 1.410723 0.000000 5 C 2.423624 2.811090 2.437535 1.399128 0.000000 6 C 1.400731 2.428594 2.801561 2.415622 1.396007 7 H 1.089593 2.154713 3.405006 3.879664 3.408310 8 H 2.158422 1.088158 2.163959 3.420533 3.899239 9 H 3.411385 3.899888 3.425113 2.162270 1.088806 10 H 2.160085 3.411750 3.889625 3.403007 2.156920 11 O 4.398464 3.577172 3.029054 3.543884 4.418935 12 O 4.813443 4.137928 2.873626 2.396207 3.475109 13 S 4.679007 3.686420 2.647579 3.016707 4.209904 14 C 3.784543 2.524130 1.483447 2.477349 3.767890 15 H 4.528273 3.316159 2.171118 2.833279 4.191112 16 C 4.272784 3.771296 2.479666 1.495693 2.531637 17 H 4.841669 4.601632 3.433616 2.192545 2.691506 18 H 4.883800 4.213239 2.859681 2.182576 3.303612 19 H 4.053879 2.672460 2.170986 3.427128 4.597582 6 7 8 9 10 6 C 0.000000 7 H 2.159360 0.000000 8 H 3.414257 2.482712 0.000000 9 H 2.159211 4.307934 4.988033 0.000000 10 H 1.088449 2.483302 4.308764 2.487240 0.000000 11 O 4.768384 5.103133 3.802407 5.139339 5.661087 12 O 4.548774 5.839586 4.832431 3.793525 5.449079 13 S 4.898068 5.568015 4.033179 4.857671 5.891376 14 C 4.271997 4.664190 2.758879 4.635078 5.357265 15 H 4.879224 5.446927 3.568055 4.935641 5.958121 16 C 3.793562 5.358926 4.638612 2.763835 4.674205 17 H 4.065503 5.907561 5.553040 2.471002 4.756783 18 H 4.524685 5.964377 4.967356 3.537817 5.436974 19 H 4.840995 4.744306 2.448065 5.551093 5.908012 11 12 13 14 15 11 O 0.000000 12 O 2.699414 0.000000 13 S 1.456082 1.683486 0.000000 14 C 2.655178 2.664174 1.857613 0.000000 15 H 3.577798 2.878441 2.452532 1.101930 0.000000 16 C 3.700738 1.443287 2.741812 2.781715 2.775144 17 H 4.418075 2.008658 3.587485 3.875128 3.861504 18 H 4.341137 2.065556 3.132612 2.828855 2.384842 19 H 2.896425 3.650965 2.461785 1.101767 1.766083 16 17 18 19 16 C 0.000000 17 H 1.107051 0.000000 18 H 1.106408 1.804429 0.000000 19 H 3.880502 4.969226 3.891206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8164268 0.8555438 0.7063996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3685551386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715554426815E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001765280 0.000174114 0.001598297 2 6 -0.000512279 -0.000553334 -0.000600310 3 6 0.000248883 -0.001093519 -0.001795849 4 6 0.000753930 -0.001169265 -0.002317153 5 6 -0.000072965 -0.000637533 -0.000619798 6 6 -0.001633094 0.000252284 0.001762601 7 1 -0.000225003 0.000078128 0.000284041 8 1 -0.000044068 -0.000053940 -0.000070604 9 1 0.000011930 -0.000058538 -0.000072643 10 1 -0.000207431 0.000082478 0.000326405 11 8 -0.001834322 0.004430102 -0.000633453 12 8 0.002597970 0.000360306 0.000555598 13 16 0.003055367 0.000207739 0.004883107 14 6 -0.000308876 -0.001171503 -0.000273328 15 1 -0.000188901 -0.000203697 0.000059169 16 6 0.000296191 -0.000481595 -0.002421571 17 1 0.000020945 -0.000137729 -0.000326444 18 1 -0.000147808 0.000099868 -0.000223998 19 1 -0.000045191 -0.000124368 -0.000114069 ------------------------------------------------------------------- Cartesian Forces: Max 0.004883107 RMS 0.001305936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005045355 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 5.84192 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621431 -1.129698 -0.166459 2 6 0 -1.467607 -1.394591 0.573164 3 6 0 -0.514694 -0.382886 0.757525 4 6 0 -0.755304 0.906175 0.237230 5 6 0 -1.940194 1.178147 -0.455070 6 6 0 -2.860840 0.152297 -0.677000 7 1 0 -3.336803 -1.929320 -0.356218 8 1 0 -1.288611 -2.392610 0.968136 9 1 0 -2.126344 2.175090 -0.851328 10 1 0 -3.760534 0.345373 -1.258379 11 8 0 1.674005 -1.247925 -1.127235 12 8 0 1.540324 1.314652 -0.330949 13 16 0 1.994125 -0.287486 -0.080077 14 6 0 0.831025 -0.661971 1.316563 15 1 0 1.083400 -0.029829 2.183132 16 6 0 0.371733 1.888572 0.290091 17 1 0 0.195445 2.805371 -0.305256 18 1 0 0.650822 2.172983 1.322448 19 1 0 0.960772 -1.706632 1.642494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395894 0.000000 3 C 2.418639 1.401992 0.000000 4 C 2.791088 2.431821 1.410772 0.000000 5 C 2.423536 2.810620 2.437060 1.399004 0.000000 6 C 1.400528 2.428347 2.801550 2.416077 1.396142 7 H 1.089570 2.154897 3.405317 3.880252 3.408320 8 H 2.158393 1.088157 2.163862 3.420618 3.898767 9 H 3.411126 3.899453 3.424772 2.162141 1.088838 10 H 2.160019 3.411677 3.889693 3.403344 2.156956 11 O 4.403163 3.575276 3.015132 3.521855 4.404551 12 O 4.829296 4.147899 2.879150 2.399914 3.485404 13 S 4.692562 3.692695 2.646668 3.014112 4.215159 14 C 3.786499 2.524497 1.483702 2.477999 3.768868 15 H 4.522838 3.310924 2.170463 2.836101 4.190637 16 C 4.275210 3.773919 2.482694 1.496032 2.530805 17 H 4.841365 4.601852 3.434935 2.192067 2.689099 18 H 4.881821 4.216249 2.865315 2.181671 3.295850 19 H 4.054299 2.671678 2.170824 3.427309 4.597535 6 7 8 9 10 6 C 0.000000 7 H 2.159299 0.000000 8 H 3.413931 2.482669 0.000000 9 H 2.159066 4.307729 4.987598 0.000000 10 H 1.088453 2.483480 4.308634 2.486791 0.000000 11 O 4.767405 5.115366 3.804995 5.122091 5.664806 12 O 4.565201 5.857505 4.840898 3.802052 5.467973 13 S 4.911253 5.584861 4.038150 4.861829 5.908047 14 C 4.274013 4.666387 2.758509 4.636237 5.359803 15 H 4.875506 5.440089 3.561656 4.936808 5.953862 16 C 3.794660 5.361648 4.641660 2.761398 4.674918 17 H 4.064218 5.907341 5.553644 2.467013 4.754976 18 H 4.518045 5.962212 4.973086 3.526748 5.427788 19 H 4.841527 4.744850 2.446436 5.551325 5.909021 11 12 13 14 15 11 O 0.000000 12 O 2.686773 0.000000 13 S 1.456524 1.683960 0.000000 14 C 2.650681 2.669164 1.855705 0.000000 15 H 3.576466 2.887388 2.453145 1.101925 0.000000 16 C 3.679992 1.442455 2.739418 2.787447 2.787532 17 H 4.392152 2.007884 3.584930 3.880298 3.875422 18 H 4.330181 2.064380 3.134557 2.840681 2.404222 19 H 2.896639 3.654931 2.459481 1.101991 1.766068 16 17 18 19 16 C 0.000000 17 H 1.107265 0.000000 18 H 1.106589 1.804634 0.000000 19 H 3.886059 4.973694 3.905114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248780 0.8534261 0.7048904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3675032155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000523 -0.000172 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721853856738E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.83D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001644107 0.000163926 0.001516790 2 6 -0.000538744 -0.000454374 -0.000466301 3 6 0.000126252 -0.000924555 -0.001537055 4 6 0.000594534 -0.001028723 -0.002096185 5 6 -0.000120703 -0.000614431 -0.000646625 6 6 -0.001528989 0.000225009 0.001619404 7 1 -0.000202208 0.000071748 0.000265144 8 1 -0.000044101 -0.000044357 -0.000057374 9 1 0.000009722 -0.000060969 -0.000084432 10 1 -0.000186601 0.000073162 0.000301686 11 8 -0.001187152 0.003935937 -0.000777154 12 8 0.002482211 0.000295492 0.000958265 13 16 0.002668146 0.000009183 0.004015003 14 6 -0.000331229 -0.000908944 -0.000271098 15 1 -0.000162150 -0.000146697 0.000034853 16 6 0.000230315 -0.000453801 -0.002178773 17 1 0.000029094 -0.000139437 -0.000303496 18 1 -0.000152418 0.000095029 -0.000212936 19 1 -0.000041872 -0.000093199 -0.000079716 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015003 RMS 0.001147484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005809107 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.10764 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.630275 -1.128760 -0.158302 2 6 0 -1.470515 -1.396926 0.571075 3 6 0 -0.514190 -0.387523 0.749571 4 6 0 -0.752273 0.900802 0.226199 5 6 0 -1.940853 1.175062 -0.458663 6 6 0 -2.869069 0.153306 -0.668453 7 1 0 -3.350736 -1.925718 -0.339709 8 1 0 -1.291473 -2.395335 0.965035 9 1 0 -2.125727 2.171403 -0.857118 10 1 0 -3.774007 0.349847 -1.240458 11 8 0 1.670154 -1.232810 -1.130936 12 8 0 1.550459 1.315714 -0.326343 13 16 0 1.999346 -0.287512 -0.072388 14 6 0 0.829144 -0.666530 1.314929 15 1 0 1.073903 -0.037386 2.185916 16 6 0 0.372659 1.886154 0.278601 17 1 0 0.196765 2.797672 -0.325289 18 1 0 0.641067 2.179971 1.311373 19 1 0 0.958028 -1.712328 1.638095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396047 0.000000 3 C 2.418983 1.401896 0.000000 4 C 2.791747 2.431946 1.410809 0.000000 5 C 2.423450 2.810106 2.436568 1.398920 0.000000 6 C 1.400346 2.428086 2.801560 2.416604 1.396274 7 H 1.089548 2.155083 3.405667 3.880912 3.408336 8 H 2.158354 1.088155 2.163771 3.420692 3.898249 9 H 3.410863 3.898975 3.424412 2.162031 1.088871 10 H 2.159967 3.411589 3.889773 3.403749 2.156997 11 O 4.410276 3.575972 3.003694 3.501752 4.391944 12 O 4.845847 4.158132 2.884681 2.404170 3.496649 13 S 4.706216 3.699295 2.646410 3.012085 4.220604 14 C 3.788357 2.524922 1.483921 2.478456 3.769611 15 H 4.517454 3.306074 2.169729 2.838240 4.189580 16 C 4.277640 3.776432 2.485542 1.496375 2.530128 17 H 4.841167 4.601949 3.436021 2.191558 2.687017 18 H 4.879480 4.219124 2.870935 2.180659 3.287732 19 H 4.055060 2.671298 2.170717 3.427394 4.597491 6 7 8 9 10 6 C 0.000000 7 H 2.159263 0.000000 8 H 3.413599 2.482632 0.000000 9 H 2.158904 4.307523 4.987115 0.000000 10 H 1.088454 2.483687 4.308503 2.486332 0.000000 11 O 4.768622 5.129864 3.809960 5.106109 5.670599 12 O 4.582626 5.876119 4.849343 3.811596 5.488028 13 S 4.924539 5.601657 4.043347 4.866034 5.924713 14 C 4.275829 4.668488 2.758299 4.637123 5.362091 15 H 4.871428 5.433416 3.556049 4.937250 5.949136 16 C 3.795849 5.364359 4.644532 2.759194 4.675748 17 H 4.063221 5.907231 5.554017 2.463538 4.753568 18 H 4.510891 5.959635 4.978764 3.515334 5.417940 19 H 4.842254 4.745808 2.445356 5.551486 5.910227 11 12 13 14 15 11 O 0.000000 12 O 2.675196 0.000000 13 S 1.456873 1.684140 0.000000 14 C 2.647683 2.672707 1.854097 0.000000 15 H 3.575760 2.892997 2.453354 1.101974 0.000000 16 C 3.660359 1.441726 2.737541 2.792588 2.798142 17 H 4.366318 2.007159 3.582125 3.884702 3.887554 18 H 4.320991 2.063019 3.138183 2.852709 2.422570 19 H 2.899068 3.657736 2.457681 1.102153 1.766059 16 17 18 19 16 C 0.000000 17 H 1.107468 0.000000 18 H 1.106792 1.804888 0.000000 19 H 3.891010 4.977399 3.918827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332768 0.8509965 0.7032049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3491583857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000541 -0.000145 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727476336803E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.91D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001516443 0.000161601 0.001445723 2 6 -0.000552460 -0.000358815 -0.000326270 3 6 0.000046783 -0.000781517 -0.001342696 4 6 0.000468597 -0.000901163 -0.001903384 5 6 -0.000159280 -0.000577186 -0.000649907 6 6 -0.001400272 0.000198708 0.001465134 7 1 -0.000180986 0.000067539 0.000249432 8 1 -0.000045455 -0.000034035 -0.000039331 9 1 0.000005592 -0.000060608 -0.000088689 10 1 -0.000164572 0.000063692 0.000273513 11 8 -0.000654167 0.003453473 -0.000856786 12 8 0.002311956 0.000268197 0.001278269 13 16 0.002309121 -0.000134226 0.003280968 14 6 -0.000331731 -0.000734605 -0.000298012 15 1 -0.000138300 -0.000108809 0.000015927 16 6 0.000162871 -0.000401843 -0.001958675 17 1 0.000034650 -0.000139347 -0.000280498 18 1 -0.000156200 0.000091604 -0.000205132 19 1 -0.000039703 -0.000072661 -0.000059586 ------------------------------------------------------------------- Cartesian Forces: Max 0.003453473 RMS 0.001012286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006882380 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.37338 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639355 -1.127716 -0.149628 2 6 0 -1.473825 -1.398969 0.569590 3 6 0 -0.514018 -0.391875 0.741780 4 6 0 -0.749599 0.895553 0.215026 5 6 0 -1.941768 1.171882 -0.462636 6 6 0 -2.877435 0.154263 -0.659890 7 1 0 -3.364845 -1.922000 -0.322385 8 1 0 -1.294801 -2.397621 0.962938 9 1 0 -2.125319 2.167446 -0.863726 10 1 0 -3.787459 0.354134 -1.222592 11 8 0 1.668074 -1.218106 -1.135294 12 8 0 1.560951 1.316791 -0.319950 13 16 0 2.004387 -0.287809 -0.065383 14 6 0 0.827096 -0.670748 1.312924 15 1 0 1.064852 -0.043805 2.187551 16 6 0 0.373247 1.883800 0.267077 17 1 0 0.198386 2.789481 -0.346175 18 1 0 0.630011 2.187721 1.300119 19 1 0 0.955111 -1.717354 1.634221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396179 0.000000 3 C 2.419324 1.401826 0.000000 4 C 2.792448 2.432088 1.410830 0.000000 5 C 2.423376 2.809579 2.436068 1.398875 0.000000 6 C 1.400185 2.427813 2.801551 2.417163 1.396399 7 H 1.089527 2.155259 3.406016 3.881614 3.408361 8 H 2.158307 1.088154 2.163689 3.420763 3.897715 9 H 3.410610 3.898481 3.424043 2.161949 1.088904 10 H 2.159924 3.411480 3.889821 3.404184 2.157039 11 O 4.419689 3.579227 2.994593 3.483685 4.381263 12 O 4.862838 4.168513 2.890036 2.408792 3.508618 13 S 4.719839 3.706188 2.646640 3.010551 4.226186 14 C 3.790009 2.525290 1.484103 2.478841 3.770214 15 H 4.512030 3.301385 2.168925 2.839979 4.188216 16 C 4.280028 3.778857 2.488228 1.496704 2.529546 17 H 4.841057 4.601959 3.436887 2.191023 2.685228 18 H 4.876745 4.221864 2.876606 2.179552 3.279219 19 H 4.055857 2.671055 2.170641 3.427453 4.597434 6 7 8 9 10 6 C 0.000000 7 H 2.159247 0.000000 8 H 3.413271 2.482610 0.000000 9 H 2.158734 4.307325 4.986612 0.000000 10 H 1.088451 2.483901 4.308369 2.485879 0.000000 11 O 4.771903 5.146509 3.817389 5.091713 5.678239 12 O 4.600685 5.895188 4.857775 3.822027 5.508807 13 S 4.937718 5.618299 4.048876 4.870328 5.941103 14 C 4.277405 4.670358 2.758084 4.637878 5.364080 15 H 4.867112 5.426750 3.550787 4.937318 5.944102 16 C 3.797038 5.367021 4.647276 2.757173 4.676587 17 H 4.062445 5.907219 5.554225 2.460567 4.752471 18 H 4.503194 5.956610 4.984371 3.503495 5.407416 19 H 4.842965 4.746810 2.444482 5.551617 5.911380 11 12 13 14 15 11 O 0.000000 12 O 2.664951 0.000000 13 S 1.457144 1.684097 0.000000 14 C 2.645867 2.674908 1.852671 0.000000 15 H 3.575494 2.895669 2.453157 1.102070 0.000000 16 C 3.642120 1.441089 2.736244 2.797408 2.807525 17 H 4.340903 2.006510 3.579133 3.888582 3.898467 18 H 4.313753 2.061502 3.143526 2.865284 2.440559 19 H 2.903063 3.659489 2.456264 1.102271 1.766064 16 17 18 19 16 C 0.000000 17 H 1.107661 0.000000 18 H 1.107010 1.805187 0.000000 19 H 3.895633 4.980578 3.932800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8415097 0.8483233 0.7013644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3145961468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000557 -0.000123 -0.000090 Rot= 1.000000 0.000152 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732516914379E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001391689 0.000163849 0.001377671 2 6 -0.000558445 -0.000270743 -0.000193697 3 6 -0.000006926 -0.000661555 -0.001184414 4 6 0.000368760 -0.000788301 -0.001725744 5 6 -0.000185823 -0.000535154 -0.000638313 6 6 -0.001263005 0.000174782 0.001307712 7 1 -0.000161526 0.000064878 0.000235237 8 1 -0.000047184 -0.000024154 -0.000020610 9 1 0.000001536 -0.000058745 -0.000088783 10 1 -0.000143233 0.000054903 0.000243699 11 8 -0.000230843 0.003001931 -0.000884609 12 8 0.002110831 0.000258675 0.001512600 13 16 0.001997216 -0.000215903 0.002661589 14 6 -0.000319585 -0.000624303 -0.000335662 15 1 -0.000117242 -0.000085574 0.000002082 16 6 0.000103795 -0.000343984 -0.001761086 17 1 0.000038744 -0.000138694 -0.000257510 18 1 -0.000157445 0.000088011 -0.000200047 19 1 -0.000037933 -0.000059920 -0.000050114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003001931 RMS 0.000897448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008246047 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.63913 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648602 -1.126532 -0.140460 2 6 0 -1.477535 -1.400680 0.568799 3 6 0 -0.514117 -0.395953 0.734138 4 6 0 -0.747256 0.890447 0.203790 5 6 0 -1.942904 1.168648 -0.466931 6 6 0 -2.885799 0.155169 -0.651454 7 1 0 -3.379070 -1.918116 -0.304272 8 1 0 -1.298670 -2.399389 0.962069 9 1 0 -2.125130 2.163294 -0.870980 10 1 0 -3.800653 0.358192 -1.205115 11 8 0 1.667685 -1.203968 -1.140154 12 8 0 1.571586 1.317930 -0.311893 13 16 0 2.009242 -0.288288 -0.059069 14 6 0 0.824944 -0.674835 1.310454 15 1 0 1.056320 -0.049641 2.188206 16 6 0 0.373481 1.881565 0.255564 17 1 0 0.200253 2.780864 -0.367790 18 1 0 0.617755 2.196241 1.288659 19 1 0 0.952022 -1.722069 1.630373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396282 0.000000 3 C 2.419648 1.401781 0.000000 4 C 2.793175 2.432242 1.410832 0.000000 5 C 2.423312 2.809048 2.435565 1.398870 0.000000 6 C 1.400048 2.427528 2.801514 2.417735 1.396510 7 H 1.089506 2.155418 3.406352 3.882344 3.408393 8 H 2.158253 1.088152 2.163616 3.420828 3.897174 9 H 3.410371 3.897980 3.423669 2.161898 1.088936 10 H 2.159887 3.411345 3.889828 3.404635 2.157078 11 O 4.431221 3.584917 2.987661 3.467665 4.372516 12 O 4.880038 4.178947 2.895122 2.413648 3.521074 13 S 4.733370 3.713388 2.647284 3.009451 4.231841 14 C 3.791398 2.525532 1.484250 2.479239 3.770744 15 H 4.506532 3.296697 2.168067 2.841577 4.186804 16 C 4.282344 3.781205 2.490773 1.497013 2.529009 17 H 4.841011 4.601899 3.437547 2.190468 2.683690 18 H 4.873632 4.224486 2.882377 2.178370 3.270324 19 H 4.056477 2.670764 2.170572 3.427525 4.597339 6 7 8 9 10 6 C 0.000000 7 H 2.159251 0.000000 8 H 3.412947 2.482600 0.000000 9 H 2.158558 4.307137 4.986098 0.000000 10 H 1.088446 2.484115 4.308231 2.485441 0.000000 11 O 4.777060 5.165118 3.827223 5.079011 5.687468 12 O 4.619047 5.914478 4.866190 3.833135 5.529909 13 S 4.950657 5.634747 4.054843 4.874678 5.957033 14 C 4.278739 4.671918 2.757751 4.638595 5.365760 15 H 4.862707 5.419993 3.545519 4.937340 5.938951 16 C 3.798162 5.369602 4.649926 2.755272 4.677354 17 H 4.061829 5.907283 5.554306 2.458047 4.751600 18 H 4.494987 5.953148 4.989906 3.491209 5.396264 19 H 4.843514 4.747593 2.443564 5.551727 5.912309 11 12 13 14 15 11 O 0.000000 12 O 2.656167 0.000000 13 S 1.457352 1.683865 0.000000 14 C 2.644934 2.675929 1.851372 0.000000 15 H 3.575502 2.895901 2.452603 1.102203 0.000000 16 C 3.625398 1.440537 2.735503 2.802106 2.816192 17 H 4.316108 2.005954 3.575954 3.892120 3.908673 18 H 4.308469 2.059851 3.150475 2.878625 2.458762 19 H 2.907992 3.660307 2.455129 1.102359 1.766089 16 17 18 19 16 C 0.000000 17 H 1.107843 0.000000 18 H 1.107238 1.805524 0.000000 19 H 3.900127 4.983394 3.947361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8495021 0.8454620 0.6993928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2651694163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000570 -0.000108 -0.000099 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737055339745E-01 A.U. after 14 cycles NFock= 13 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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001274112 0.000169002 0.001308380 2 6 -0.000558831 -0.000193251 -0.000075869 3 6 -0.000044655 -0.000563362 -0.001047751 4 6 0.000290367 -0.000691156 -0.001557940 5 6 -0.000199262 -0.000493193 -0.000617375 6 6 -0.001126794 0.000154506 0.001154042 7 1 -0.000143890 0.000063291 0.000221510 8 1 -0.000048837 -0.000015290 -0.000003482 9 1 -0.000001412 -0.000056174 -0.000086661 10 1 -0.000123593 0.000047298 0.000213913 11 8 0.000093378 0.002594796 -0.000874660 12 8 0.001894024 0.000255819 0.001663252 13 16 0.001734784 -0.000245208 0.002146455 14 6 -0.000299816 -0.000557488 -0.000373028 15 1 -0.000098871 -0.000072562 -0.000007408 16 6 0.000057201 -0.000290036 -0.001584451 17 1 0.000041816 -0.000137880 -0.000234573 18 1 -0.000155513 0.000083471 -0.000196762 19 1 -0.000035983 -0.000052584 -0.000047590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594796 RMS 0.000799922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009870623 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 6.90491 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657966 -1.125178 -0.130847 2 6 0 -1.481645 -1.402041 0.568741 3 6 0 -0.514446 -0.399785 0.726667 4 6 0 -0.745211 0.885478 0.192585 5 6 0 -1.944203 1.165382 -0.471498 6 6 0 -2.894055 0.156035 -0.643261 7 1 0 -3.393363 -1.914017 -0.285449 8 1 0 -1.303129 -2.400611 0.962523 9 1 0 -2.125101 2.158992 -0.878763 10 1 0 -3.813415 0.362016 -1.188286 11 8 0 1.668859 -1.190472 -1.145374 12 8 0 1.582170 1.319148 -0.302373 13 16 0 2.013926 -0.288860 -0.053423 14 6 0 0.822738 -0.678961 1.307476 15 1 0 1.048348 -0.055367 2.188063 16 6 0 0.373374 1.879463 0.244098 17 1 0 0.202322 2.771859 -0.389988 18 1 0 0.604482 2.205471 1.276958 19 1 0 0.948792 -1.726771 1.626149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396355 0.000000 3 C 2.419959 1.401760 0.000000 4 C 2.793918 2.432400 1.410814 0.000000 5 C 2.423255 2.808508 2.435067 1.398905 0.000000 6 C 1.399933 2.427230 2.801459 2.418316 1.396604 7 H 1.089485 2.155557 3.406676 3.883092 3.408428 8 H 2.158187 1.088152 2.163551 3.420886 3.896627 9 H 3.410146 3.897468 3.423296 2.161879 1.088967 10 H 2.159857 3.411186 3.889804 3.405098 2.157113 11 O 4.444653 3.592858 2.982707 3.453612 4.365590 12 O 4.897235 4.189353 2.899906 2.418627 3.533774 13 S 4.746788 3.720924 2.648303 3.008725 4.237498 14 C 3.792516 2.525620 1.484365 2.479700 3.771248 15 H 4.500956 3.291899 2.167171 2.843233 4.185553 16 C 4.284562 3.783485 2.493205 1.497295 2.528469 17 H 4.841002 4.601777 3.438023 2.189896 2.682346 18 H 4.870185 4.227013 2.888283 2.177135 3.261086 19 H 4.056803 2.670316 2.170490 3.427622 4.597183 6 7 8 9 10 6 C 0.000000 7 H 2.159272 0.000000 8 H 3.412627 2.482597 0.000000 9 H 2.158376 4.306961 4.985574 0.000000 10 H 1.088441 2.484328 4.308088 2.485021 0.000000 11 O 4.783867 5.185468 3.839320 5.067950 5.698016 12 O 4.637416 5.933766 4.874579 3.844662 5.550971 13 S 4.963276 5.650995 4.061341 4.879006 5.972390 14 C 4.279852 4.673145 2.757242 4.639329 5.367157 15 H 4.858356 5.413099 3.539995 4.937569 5.933859 16 C 3.799171 5.372078 4.652508 2.753422 4.677988 17 H 4.061309 5.907395 5.554288 2.455892 4.750870 18 H 4.486333 5.949291 4.995382 3.478494 5.384568 19 H 4.843826 4.748008 2.442460 5.551806 5.912925 11 12 13 14 15 11 O 0.000000 12 O 2.648841 0.000000 13 S 1.457508 1.683472 0.000000 14 C 2.644624 2.675965 1.850177 0.000000 15 H 3.575654 2.894224 2.451759 1.102363 0.000000 16 C 3.610182 1.440060 2.735243 2.806819 2.824563 17 H 4.292016 2.005499 3.572560 3.895441 3.918586 18 H 4.304999 2.058088 3.158818 2.892838 2.477603 19 H 2.913323 3.660326 2.454193 1.102428 1.766140 16 17 18 19 16 C 0.000000 17 H 1.108014 0.000000 18 H 1.107471 1.805890 0.000000 19 H 3.904625 4.985950 3.962702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8572145 0.8424595 0.6973166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2025956211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000187 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741156842473E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001164789 0.000175733 0.001236206 2 6 -0.000554181 -0.000127872 0.000023572 3 6 -0.000071570 -0.000484804 -0.000925892 4 6 0.000229780 -0.000609429 -0.001398763 5 6 -0.000200789 -0.000453398 -0.000590455 6 6 -0.000996830 0.000138502 0.001009160 7 1 -0.000127981 0.000062428 0.000207766 8 1 -0.000050132 -0.000007684 0.000010977 9 1 -0.000002966 -0.000053345 -0.000083338 10 1 -0.000106038 0.000041032 0.000185451 11 8 0.000332323 0.002239308 -0.000839916 12 8 0.001672187 0.000253186 0.001737262 13 16 0.001516223 -0.000237300 0.001726321 14 6 -0.000275841 -0.000518133 -0.000403314 15 1 -0.000083090 -0.000066109 -0.000013421 16 6 0.000023747 -0.000244338 -0.001426581 17 1 0.000044038 -0.000136842 -0.000211844 18 1 -0.000150458 0.000077752 -0.000194278 19 1 -0.000033633 -0.000048685 -0.000048912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239308 RMS 0.000716512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011716960 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.17070 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.667409 -1.123627 -0.120849 2 6 0 -1.486145 -1.403057 0.569418 3 6 0 -0.514976 -0.403418 0.719397 4 6 0 -0.743424 0.880624 0.181501 5 6 0 -1.945597 1.162097 -0.476294 6 6 0 -2.902124 0.156882 -0.635388 7 1 0 -3.407692 -1.909656 -0.266024 8 1 0 -1.308205 -2.401296 0.964303 9 1 0 -2.125140 2.154571 -0.886992 10 1 0 -3.825627 0.365637 -1.172283 11 8 0 1.671435 -1.177616 -1.150839 12 8 0 1.592537 1.320440 -0.291642 13 16 0 2.018459 -0.289442 -0.048389 14 6 0 0.820520 -0.683254 1.303990 15 1 0 1.040941 -0.061346 2.187303 16 6 0 0.372966 1.877476 0.232702 17 1 0 0.204562 2.762491 -0.412620 18 1 0 0.590413 2.215306 1.264979 19 1 0 0.945469 -1.731681 1.621270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396400 0.000000 3 C 2.420265 1.401764 0.000000 4 C 2.794666 2.432553 1.410774 0.000000 5 C 2.423198 2.807957 2.434582 1.398978 0.000000 6 C 1.399838 2.426924 2.801402 2.418904 1.396679 7 H 1.089465 2.155678 3.406994 3.883846 3.408460 8 H 2.158108 1.088154 2.163495 3.420929 3.896070 9 H 3.409929 3.896943 3.422926 2.161887 1.088997 10 H 2.159835 3.411007 3.889769 3.405571 2.157142 11 O 4.459749 3.602836 2.979524 3.441370 4.360297 12 O 4.914242 4.199660 2.904392 2.423637 3.546485 13 S 4.760091 3.728817 2.649675 3.008306 4.243089 14 C 3.793381 2.525553 1.484455 2.480246 3.771755 15 H 4.495316 3.286929 2.166250 2.845085 4.184611 16 C 4.286665 3.785706 2.495554 1.497552 2.527880 17 H 4.840998 4.601595 3.438339 2.189310 2.681138 18 H 4.866456 4.229473 2.894349 2.175873 3.251557 19 H 4.056796 2.669670 2.170382 3.427745 4.596954 6 7 8 9 10 6 C 0.000000 7 H 2.159307 0.000000 8 H 3.412311 2.482591 0.000000 9 H 2.158187 4.306795 4.985038 0.000000 10 H 1.088435 2.484538 4.307938 2.484619 0.000000 11 O 4.792079 5.207332 3.853502 5.058367 5.709622 12 O 4.655535 5.952853 4.882931 3.856338 5.571685 13 S 4.975531 5.667060 4.068435 4.883223 5.987119 14 C 4.280782 4.674054 2.756542 4.640105 5.368312 15 H 4.854170 5.406051 3.534060 4.938183 5.928964 16 C 3.800032 5.374427 4.655047 2.751551 4.678442 17 H 4.060828 5.907522 5.554194 2.453999 4.750202 18 H 4.477312 5.945092 5.000817 3.465386 5.372423 19 H 4.843878 4.748006 2.441114 5.551845 5.913208 11 12 13 14 15 11 O 0.000000 12 O 2.642864 0.000000 13 S 1.457626 1.682944 0.000000 14 C 2.644737 2.675227 1.849074 0.000000 15 H 3.575860 2.891152 2.450692 1.102542 0.000000 16 C 3.596359 1.439646 2.735360 2.811637 2.832964 17 H 4.268621 2.005148 3.568918 3.898629 3.928509 18 H 4.303104 2.056236 3.168283 2.907941 2.497359 19 H 2.918664 3.659695 2.453390 1.102487 1.766219 16 17 18 19 16 C 0.000000 17 H 1.108175 0.000000 18 H 1.107704 1.806275 0.000000 19 H 3.909206 4.988309 3.978909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8646367 0.8393552 0.6951634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1288653214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000582 -0.000099 -0.000125 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744873179095E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063267 0.000182920 0.001160902 2 6 -0.000544174 -0.000074614 0.000103531 3 6 -0.000090615 -0.000422932 -0.000815713 4 6 0.000183553 -0.000541274 -0.001248712 5 6 -0.000192907 -0.000416377 -0.000559462 6 6 -0.000875812 0.000126382 0.000876228 7 1 -0.000113598 0.000061982 0.000193859 8 1 -0.000050853 -0.000001356 0.000022390 9 1 -0.000003292 -0.000050474 -0.000079307 10 1 -0.000090588 0.000036012 0.000159188 11 8 0.000500734 0.001936778 -0.000790531 12 8 0.001453547 0.000247356 0.001745621 13 16 0.001333224 -0.000207394 0.001390260 14 6 -0.000250175 -0.000494512 -0.000423097 15 1 -0.000069744 -0.000063502 -0.000016846 16 6 0.000002129 -0.000207886 -0.001285133 17 1 0.000045507 -0.000135376 -0.000189577 18 1 -0.000142735 0.000070949 -0.000191773 19 1 -0.000030933 -0.000046681 -0.000051827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936778 RMS 0.000644188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013737364 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 7.43653 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676901 -1.121861 -0.110528 2 6 0 -1.491018 -1.403747 0.570802 3 6 0 -0.515681 -0.406902 0.712358 4 6 0 -0.741855 0.875855 0.170607 5 6 0 -1.947021 1.158796 -0.481280 6 6 0 -2.909958 0.157733 -0.627882 7 1 0 -3.422029 -1.904992 -0.246105 8 1 0 -1.313895 -2.401478 0.967348 9 1 0 -2.125153 2.150050 -0.895604 10 1 0 -3.837226 0.369098 -1.157201 11 8 0 1.675247 -1.165340 -1.156466 12 8 0 1.602549 1.321785 -0.279966 13 16 0 2.022865 -0.289976 -0.043889 14 6 0 0.818320 -0.687806 1.300027 15 1 0 1.034073 -0.067837 2.186090 16 6 0 0.372305 1.875570 0.221385 17 1 0 0.206950 2.752771 -0.435550 18 1 0 0.575770 2.225624 1.252686 19 1 0 0.942103 -1.736954 1.615566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420575 1.401792 0.000000 4 C 2.795409 2.432692 1.410715 0.000000 5 C 2.423134 2.807391 2.434116 1.399085 0.000000 6 C 1.399761 2.426614 2.801361 2.419495 1.396735 7 H 1.089446 2.155781 3.407314 3.884597 3.408483 8 H 2.158013 1.088158 2.163446 3.420956 3.895500 9 H 3.409717 3.896402 3.422565 2.161919 1.089027 10 H 2.159823 3.410816 3.889741 3.406053 2.157166 11 O 4.476278 3.614627 2.977901 3.430741 4.356411 12 O 4.930903 4.209808 2.908602 2.428600 3.559008 13 S 4.773288 3.737072 2.651376 3.008130 4.248559 14 C 3.794026 2.525348 1.484526 2.480881 3.772281 15 H 4.489627 3.281752 2.165314 2.847217 4.184066 16 C 4.288637 3.787873 2.497849 1.497785 2.527207 17 H 4.840971 4.601356 3.438520 2.188713 2.680007 18 H 4.862497 4.231892 2.900588 2.174605 3.241795 19 H 4.056468 2.668827 2.170243 3.427885 4.596648 6 7 8 9 10 6 C 0.000000 7 H 2.159353 0.000000 8 H 3.411999 2.482579 0.000000 9 H 2.157991 4.306635 4.984490 0.000000 10 H 1.088429 2.484747 4.307783 2.484234 0.000000 11 O 4.801461 5.230494 3.869573 5.050039 5.722050 12 O 4.673198 5.971568 4.891229 3.867918 5.591806 13 S 4.987408 5.682961 4.076151 4.887249 6.001209 14 C 4.281568 4.674679 2.755665 4.640932 5.369275 15 H 4.850227 5.398848 3.527629 4.939288 5.924361 16 C 3.800719 5.376631 4.657560 2.749599 4.678686 17 H 4.060336 5.907633 5.554040 2.452269 4.749529 18 H 4.467999 5.940603 5.006229 3.451934 5.359923 19 H 4.843684 4.747601 2.439530 5.551832 5.913178 11 12 13 14 15 11 O 0.000000 12 O 2.638054 0.000000 13 S 1.457714 1.682312 0.000000 14 C 2.645132 2.673920 1.848055 0.000000 15 H 3.576074 2.887152 2.449462 1.102733 0.000000 16 C 3.583750 1.439282 2.735747 2.816610 2.841625 17 H 4.245846 2.004899 3.565004 3.901739 3.938649 18 H 4.302500 2.054318 3.178590 2.923892 2.518183 19 H 2.923766 3.658567 2.452668 1.102542 1.766326 16 17 18 19 16 C 0.000000 17 H 1.108326 0.000000 18 H 1.107934 1.806669 0.000000 19 H 3.913916 4.990506 3.995986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717803 0.8361821 0.6929597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0460605166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000581 -0.000102 -0.000140 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748244605004E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000968402 0.000189371 0.001082976 2 6 -0.000528581 -0.000032496 0.000164476 3 6 -0.000103585 -0.000374134 -0.000715762 4 6 0.000148495 -0.000484144 -0.001108538 5 6 -0.000178829 -0.000382071 -0.000525515 6 6 -0.000764945 0.000117367 0.000756803 7 1 -0.000100481 0.000061680 0.000179803 8 1 -0.000050848 0.000003778 0.000030792 9 1 -0.000002764 -0.000047656 -0.000074796 10 1 -0.000077092 0.000032012 0.000135605 11 8 0.000612499 0.001683654 -0.000733562 12 8 0.001244530 0.000237175 0.001701608 13 16 0.001177704 -0.000167921 0.001125711 14 6 -0.000224585 -0.000478478 -0.000431503 15 1 -0.000058593 -0.000062879 -0.000018487 16 6 -0.000009803 -0.000179828 -0.001157921 17 1 0.000046323 -0.000133321 -0.000168052 18 1 -0.000132995 0.000063338 -0.000188727 19 1 -0.000028047 -0.000045447 -0.000054911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701608 RMS 0.000580380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015895793 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 7.70237 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.686418 -1.119864 -0.099943 2 6 0 -1.496235 -1.404139 0.572844 3 6 0 -0.516539 -0.410286 0.705571 4 6 0 -0.740463 0.871140 0.159954 5 6 0 -1.948424 1.155484 -0.486418 6 6 0 -2.917529 0.158611 -0.620757 7 1 0 -3.436355 -1.899996 -0.225799 8 1 0 -1.320177 -2.401201 0.971556 9 1 0 -2.125058 2.145442 -0.904543 10 1 0 -3.848190 0.372449 -1.143070 11 8 0 1.680134 -1.153547 -1.162199 12 8 0 1.612107 1.323156 -0.267598 13 16 0 2.027166 -0.290423 -0.039832 14 6 0 0.816154 -0.692672 1.295635 15 1 0 1.027700 -0.075007 2.184564 16 6 0 0.371443 1.873706 0.210143 17 1 0 0.209470 2.742704 -0.458670 18 1 0 0.560761 2.236306 1.240045 19 1 0 0.938732 -1.742683 1.608961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420895 1.401843 0.000000 4 C 2.796138 2.432810 1.410636 0.000000 5 C 2.423057 2.806810 2.433674 1.399220 0.000000 6 C 1.399699 2.426303 2.801347 2.420087 1.396771 7 H 1.089427 2.155868 3.407640 3.885336 3.408492 8 H 2.157904 1.088164 2.163405 3.420962 3.894918 9 H 3.409506 3.895847 3.422215 2.161968 1.089058 10 H 2.159820 3.410618 3.889736 3.406542 2.157185 11 O 4.494030 3.628015 2.977645 3.421511 4.353704 12 O 4.947098 4.219748 2.912561 2.433455 3.571187 13 S 4.786383 3.745676 2.653380 3.008141 4.253868 14 C 3.794488 2.525026 1.484583 2.481600 3.772835 15 H 4.483902 3.276352 2.164372 2.849674 4.183966 16 C 4.290470 3.789992 2.500116 1.497996 2.526425 17 H 4.840897 4.601060 3.438589 2.188108 2.678906 18 H 4.858356 4.234292 2.907007 2.173352 3.231851 19 H 4.055857 2.667811 2.170071 3.428030 4.596265 6 7 8 9 10 6 C 0.000000 7 H 2.159406 0.000000 8 H 3.411690 2.482554 0.000000 9 H 2.157787 4.306480 4.983929 0.000000 10 H 1.088424 2.484955 4.307624 2.483864 0.000000 11 O 4.811800 5.254758 3.887340 5.042738 5.735102 12 O 4.690255 5.989777 4.899452 3.879208 5.611161 13 S 4.998911 5.698716 4.084481 4.891026 6.014677 14 C 4.282246 4.675064 2.754633 4.641811 5.370090 15 H 4.846570 5.391495 3.520666 4.940938 5.920107 16 C 3.801221 5.378680 4.660059 2.747524 4.678702 17 H 4.059794 5.907701 5.553838 2.450621 4.748801 18 H 4.458464 5.935876 5.011634 3.438189 5.347153 19 H 4.843275 4.746838 2.437745 5.551760 5.912874 11 12 13 14 15 11 O 0.000000 12 O 2.634198 0.000000 13 S 1.457780 1.681603 0.000000 14 C 2.645717 2.672228 1.847113 0.000000 15 H 3.576275 2.882619 2.448116 1.102931 0.000000 16 C 3.572150 1.438954 2.736304 2.821765 2.850701 17 H 4.223574 2.004748 3.560801 3.904800 3.949137 18 H 4.302892 2.052355 3.189481 2.940617 2.540141 19 H 2.928496 3.657086 2.451992 1.102598 1.766459 16 17 18 19 16 C 0.000000 17 H 1.108469 0.000000 18 H 1.108161 1.807064 0.000000 19 H 3.918773 4.992556 4.013890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786700 0.8329665 0.6907285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9561693726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000576 -0.000108 -0.000156 Rot= 1.000000 0.000213 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751302431996E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.15D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000879059 0.000194080 0.001003168 2 6 -0.000507367 -0.000000029 0.000207861 3 6 -0.000111743 -0.000334941 -0.000625275 4 6 0.000121758 -0.000435329 -0.000978839 5 6 -0.000161597 -0.000350109 -0.000489249 6 6 -0.000664607 0.000110433 0.000651253 7 1 -0.000088383 0.000061283 0.000165667 8 1 -0.000050031 0.000007851 0.000036434 9 1 -0.000001793 -0.000044912 -0.000069905 10 1 -0.000065351 0.000028777 0.000114872 11 8 0.000679661 0.001473280 -0.000673325 12 8 0.001049868 0.000222980 0.001619070 13 16 0.001042986 -0.000127580 0.000919470 14 6 -0.000200146 -0.000464677 -0.000429320 15 1 -0.000049345 -0.000063029 -0.000018998 16 6 -0.000014366 -0.000158456 -0.001043075 17 1 0.000046604 -0.000130637 -0.000147505 18 1 -0.000121936 0.000055253 -0.000184937 19 1 -0.000025156 -0.000044237 -0.000057370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619070 RMS 0.000523111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018182900 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 7.96824 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695938 -1.117632 -0.089148 2 6 0 -1.501762 -1.404261 0.575484 3 6 0 -0.517531 -0.413610 0.699045 4 6 0 -0.739216 0.866453 0.149573 5 6 0 -1.949768 1.152162 -0.491673 6 6 0 -2.924827 0.159534 -0.614006 7 1 0 -3.450644 -1.894653 -0.205203 8 1 0 -1.327004 -2.400513 0.976805 9 1 0 -2.124805 2.140758 -0.913755 10 1 0 -3.858529 0.375733 -1.129868 11 8 0 1.685951 -1.142129 -1.168001 12 8 0 1.621147 1.324523 -0.254758 13 16 0 2.031377 -0.290766 -0.036130 14 6 0 0.814031 -0.697883 1.290869 15 1 0 1.021771 -0.082954 2.182837 16 6 0 0.370431 1.871847 0.198959 17 1 0 0.212116 2.732289 -0.481909 18 1 0 0.545557 2.247251 1.227022 19 1 0 0.935382 -1.748918 1.601437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421229 1.401916 0.000000 4 C 2.796845 2.432904 1.410541 0.000000 5 C 2.422965 2.806213 2.433260 1.399379 0.000000 6 C 1.399650 2.425995 2.801369 2.420678 1.396787 7 H 1.089408 2.155944 3.407976 3.886054 3.408485 8 H 2.157781 1.088171 2.163372 3.420947 3.894324 9 H 3.409293 3.895276 3.421878 2.162030 1.089089 10 H 2.159828 3.410419 3.889762 3.407035 2.157198 11 O 4.512812 3.642797 2.978579 3.413479 4.351970 12 O 4.962738 4.229436 2.916298 2.438160 3.582914 13 S 4.799378 3.754600 2.655656 3.008293 4.258999 14 C 3.794801 2.524608 1.484630 2.482395 3.773421 15 H 4.478151 3.270728 2.163429 2.852475 4.184323 16 C 4.292157 3.792066 2.502374 1.498189 2.525518 17 H 4.840758 4.600707 3.438563 2.187497 2.677805 18 H 4.854074 4.236692 2.913606 2.172128 3.221767 19 H 4.055007 2.666653 2.169865 3.428171 4.595809 6 7 8 9 10 6 C 0.000000 7 H 2.159465 0.000000 8 H 3.411386 2.482515 0.000000 9 H 2.157576 4.306325 4.983357 0.000000 10 H 1.088419 2.485162 4.307462 2.483509 0.000000 11 O 4.822915 5.279950 3.906612 5.036254 5.748619 12 O 4.706606 6.007380 4.907569 3.890074 5.629642 13 S 5.010057 5.714332 4.093384 4.894526 6.027560 14 C 4.282846 4.675247 2.753473 4.642737 5.370795 15 H 4.843219 5.384002 3.513167 4.943149 5.916227 16 C 3.801533 5.380565 4.662552 2.745296 4.678487 17 H 4.059178 5.907704 5.553593 2.449000 4.747985 18 H 4.448765 5.930958 5.017052 3.424194 5.334181 19 H 4.842684 4.745778 2.435802 5.551623 5.912339 11 12 13 14 15 11 O 0.000000 12 O 2.631081 0.000000 13 S 1.457831 1.680847 0.000000 14 C 2.646440 2.670305 1.846241 0.000000 15 H 3.576466 2.877866 2.446693 1.103133 0.000000 16 C 3.561352 1.438650 2.736951 2.827112 2.860290 17 H 4.201670 2.004687 3.556303 3.907829 3.960051 18 H 4.304014 2.050364 3.200741 2.958035 2.563244 19 H 2.932803 3.655376 2.451334 1.102657 1.766614 16 17 18 19 16 C 0.000000 17 H 1.108605 0.000000 18 H 1.108382 1.807454 0.000000 19 H 3.923780 4.994463 4.032557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8853368 0.8297297 0.6884886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8609636386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754071555634E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.88D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794233 0.000196182 0.000922351 2 6 -0.000480963 0.000024330 0.000235579 3 6 -0.000115944 -0.000302268 -0.000543795 4 6 0.000101115 -0.000392520 -0.000859797 5 6 -0.000143806 -0.000320096 -0.000451149 6 6 -0.000574631 0.000104797 0.000559129 7 1 -0.000077112 0.000060600 0.000151548 8 1 -0.000048387 0.000010999 0.000039665 9 1 -0.000000730 -0.000042227 -0.000064679 10 1 -0.000055167 0.000026075 0.000096947 11 8 0.000712081 0.001297684 -0.000612159 12 8 0.000872617 0.000205900 0.001511018 13 16 0.000924033 -0.000091565 0.000758908 14 6 -0.000177409 -0.000449814 -0.000418201 15 1 -0.000041690 -0.000063204 -0.000018878 16 6 -0.000013677 -0.000141857 -0.000939095 17 1 0.000046483 -0.000127419 -0.000128094 18 1 -0.000110191 0.000047010 -0.000180458 19 1 -0.000022389 -0.000042608 -0.000058840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511018 RMS 0.000470967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020628503 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 8.23412 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705436 -1.115169 -0.078194 2 6 0 -1.507558 -1.404143 0.578651 3 6 0 -0.518642 -0.416901 0.692780 4 6 0 -0.738088 0.861777 0.139479 5 6 0 -1.951036 1.148833 -0.497008 6 6 0 -2.931855 0.160515 -0.607606 7 1 0 -3.464867 -1.888961 -0.184409 8 1 0 -1.334315 -2.399461 0.982960 9 1 0 -2.124371 2.136010 -0.923178 10 1 0 -3.868277 0.378985 -1.117539 11 8 0 1.692569 -1.130983 -1.173845 12 8 0 1.629637 1.325859 -0.241621 13 16 0 2.035512 -0.291000 -0.032704 14 6 0 0.811954 -0.703448 1.285780 15 1 0 1.016232 -0.091718 2.180994 16 6 0 0.369311 1.869962 0.187810 17 1 0 0.214891 2.721519 -0.505229 18 1 0 0.530292 2.258389 1.213578 19 1 0 0.932067 -1.755670 1.593018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421580 1.402008 0.000000 4 C 2.797527 2.432972 1.410431 0.000000 5 C 2.422856 2.805603 2.432874 1.399558 0.000000 6 C 1.399612 2.425693 2.801430 2.421264 1.396785 7 H 1.089390 2.156008 3.408323 3.886745 3.408460 8 H 2.157644 1.088180 2.163347 3.420910 3.893719 9 H 3.409076 3.894693 3.421555 2.162103 1.089120 10 H 2.159846 3.410221 3.889826 3.407531 2.157206 11 O 4.532455 3.658779 2.980546 3.406465 4.351038 12 O 4.977769 4.238838 2.919832 2.442689 3.594131 13 S 4.812267 3.763799 2.658172 3.008554 4.263950 14 C 3.794993 2.524111 1.484670 2.483257 3.774043 15 H 4.472382 3.264885 2.162490 2.855622 4.185134 16 C 4.293698 3.794095 2.504636 1.498368 2.524483 17 H 4.840541 4.600295 3.438455 2.186882 2.676686 18 H 4.849691 4.239116 2.920389 2.170945 3.211574 19 H 4.053964 2.665385 2.169628 3.428297 4.595284 6 7 8 9 10 6 C 0.000000 7 H 2.159526 0.000000 8 H 3.411087 2.482461 0.000000 9 H 2.157358 4.306170 4.982775 0.000000 10 H 1.088415 2.485367 4.307299 2.483167 0.000000 11 O 4.834655 5.305908 3.927196 5.030418 5.762480 12 O 4.722200 6.024310 4.915549 3.900441 5.647199 13 S 5.020868 5.729805 4.102793 4.897750 6.039906 14 C 4.283392 4.675264 2.752205 4.643708 5.371421 15 H 4.840176 5.376380 3.505144 4.945912 5.912725 16 C 3.801657 5.382283 4.665038 2.742905 4.678045 17 H 4.058476 5.907628 5.553303 2.447376 4.747067 18 H 4.438947 5.925890 5.022501 3.409976 5.321059 19 H 4.841942 4.744475 2.433747 5.551417 5.911613 11 12 13 14 15 11 O 0.000000 12 O 2.628512 0.000000 13 S 1.457870 1.680064 0.000000 14 C 2.647267 2.668267 1.845429 0.000000 15 H 3.576653 2.873126 2.445220 1.103336 0.000000 16 C 3.551167 1.438360 2.737629 2.832651 2.870449 17 H 4.179994 2.004710 3.551508 3.910830 3.971428 18 H 4.305638 2.048360 3.212210 2.976076 2.587477 19 H 2.936686 3.653536 2.450677 1.102721 1.766787 16 17 18 19 16 C 0.000000 17 H 1.108737 0.000000 18 H 1.108598 1.807834 0.000000 19 H 3.928933 4.996219 4.051922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8918122 0.8264886 0.6862542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7619506447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 -0.000071 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756572516958E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000713436 0.000195337 0.000841232 2 6 -0.000449747 0.000042080 0.000249787 3 6 -0.000116936 -0.000274036 -0.000470884 4 6 0.000084701 -0.000353735 -0.000751442 5 6 -0.000126996 -0.000291578 -0.000411554 6 6 -0.000494633 0.000099575 0.000479572 7 1 -0.000066543 0.000059491 0.000137551 8 1 -0.000045963 0.000013345 0.000040861 9 1 0.000000176 -0.000039564 -0.000059167 10 1 -0.000046357 0.000023730 0.000081660 11 8 0.000717541 0.001148968 -0.000551235 12 8 0.000714231 0.000187357 0.001388665 13 16 0.000817280 -0.000062298 0.000632938 14 6 -0.000156538 -0.000432084 -0.000400060 15 1 -0.000035341 -0.000062966 -0.000018472 16 6 -0.000009422 -0.000128282 -0.000844829 17 1 0.000046097 -0.000123859 -0.000109885 18 1 -0.000098291 0.000038863 -0.000175525 19 1 -0.000019823 -0.000040346 -0.000059211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388665 RMS 0.000422983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023301888 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 8.50000 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714888 -1.112484 -0.067129 2 6 0 -1.513573 -1.403811 0.582273 3 6 0 -0.519854 -0.420176 0.686768 4 6 0 -0.737059 0.857102 0.129676 5 6 0 -1.952226 1.145506 -0.502383 6 6 0 -2.938628 0.161564 -0.601521 7 1 0 -3.478990 -1.882933 -0.163505 8 1 0 -1.342033 -2.398089 0.989880 9 1 0 -2.123762 2.131212 -0.932744 10 1 0 -3.877481 0.382232 -1.106000 11 8 0 1.699870 -1.120023 -1.179708 12 8 0 1.637568 1.327142 -0.228315 13 16 0 2.039578 -0.291133 -0.029483 14 6 0 0.809923 -0.709358 1.280416 15 1 0 1.011034 -0.101301 2.179094 16 6 0 0.368119 1.868031 0.176661 17 1 0 0.217802 2.710374 -0.528636 18 1 0 0.515060 2.269685 1.199667 19 1 0 0.928792 -1.762926 1.583753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396336 0.000000 3 C 2.421947 1.402118 0.000000 4 C 2.798180 2.433012 1.410308 0.000000 5 C 2.422729 2.804980 2.432515 1.399753 0.000000 6 C 1.399583 2.425397 2.801532 2.421844 1.396767 7 H 1.089372 2.156063 3.408682 3.887408 3.408414 8 H 2.157495 1.088190 2.163330 3.420850 3.893103 9 H 3.408854 3.894098 3.421246 2.162184 1.089152 10 H 2.159872 3.410026 3.889927 3.408027 2.157208 11 O 4.552799 3.675775 2.983403 3.400313 4.350769 12 O 4.992157 4.247923 2.923177 2.447028 3.604820 13 S 4.825037 3.773218 2.660894 3.008901 4.268731 14 C 3.795087 2.523549 1.484705 2.484180 3.774700 15 H 4.466599 3.258836 2.161558 2.859104 4.186377 16 C 4.295095 3.796082 2.506910 1.498534 2.523321 17 H 4.840238 4.599815 3.438268 2.186264 2.675542 18 H 4.845245 4.241591 2.927364 2.169809 3.201289 19 H 4.052764 2.664033 2.169362 3.428403 4.594693 6 7 8 9 10 6 C 0.000000 7 H 2.159587 0.000000 8 H 3.410791 2.482392 0.000000 9 H 2.157134 4.306011 4.982184 0.000000 10 H 1.088411 2.485571 4.307133 2.482837 0.000000 11 O 4.846898 5.332475 3.948891 5.025105 5.776594 12 O 4.737027 6.040526 4.923349 3.910288 5.663828 13 S 5.031371 5.745118 4.112622 4.900718 6.051768 14 C 4.283903 4.675143 2.750843 4.644720 5.371992 15 H 4.837432 5.368641 3.496625 4.949202 5.909587 16 C 3.801601 5.383837 4.667519 2.740350 4.677386 17 H 4.057684 5.907459 5.552961 2.445743 4.746045 18 H 4.429041 5.920718 5.028013 3.395546 5.307823 19 H 4.841076 4.742980 2.431617 5.551140 5.910730 11 12 13 14 15 11 O 0.000000 12 O 2.626337 0.000000 13 S 1.457901 1.679274 0.000000 14 C 2.648181 2.666195 1.844668 0.000000 15 H 3.576847 2.868555 2.443717 1.103540 0.000000 16 C 3.541435 1.438078 2.738296 2.838380 2.881206 17 H 4.158409 2.004809 3.546416 3.913802 3.983281 18 H 4.307588 2.046350 3.223780 2.994688 2.612822 19 H 2.940170 3.651639 2.450010 1.102791 1.766973 16 17 18 19 16 C 0.000000 17 H 1.108864 0.000000 18 H 1.108809 1.808203 0.000000 19 H 3.934223 4.997810 4.071934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8981257 0.8232575 0.6840353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6603822952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000550 -0.000137 -0.000203 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758822977378E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.17D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000636225 0.000191230 0.000760707 2 6 -0.000414662 0.000054378 0.000252514 3 6 -0.000115168 -0.000248513 -0.000406119 4 6 0.000071395 -0.000317759 -0.000653370 5 6 -0.000112311 -0.000264297 -0.000370959 6 6 -0.000423888 0.000094500 0.000411390 7 1 -0.000056611 0.000057874 0.000123782 8 1 -0.000042849 0.000014984 0.000040383 9 1 0.000000777 -0.000036885 -0.000053425 10 1 -0.000038757 0.000021621 0.000068769 11 8 0.000702091 0.001020309 -0.000491145 12 8 0.000574820 0.000168665 0.001260932 13 16 0.000720289 -0.000040324 0.000532501 14 6 -0.000137486 -0.000410720 -0.000376722 15 1 -0.000030050 -0.000062090 -0.000018005 16 6 -0.000002844 -0.000116333 -0.000759387 17 1 0.000045587 -0.000120215 -0.000092849 18 1 -0.000086624 0.000030972 -0.000170480 19 1 -0.000017486 -0.000037396 -0.000058517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260932 RMS 0.000378516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026326671 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 8.76590 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724267 -1.109594 -0.056000 2 6 0 -1.519755 -1.403291 0.586271 3 6 0 -0.521149 -0.423443 0.680993 4 6 0 -0.736114 0.852426 0.120158 5 6 0 -1.953348 1.142187 -0.507753 6 6 0 -2.945165 0.162684 -0.595706 7 1 0 -3.492969 -1.876598 -0.142578 8 1 0 -1.350069 -2.396439 0.997423 9 1 0 -2.123007 2.126383 -0.942376 10 1 0 -3.886199 0.385492 -1.095147 11 8 0 1.707746 -1.109184 -1.185568 12 8 0 1.644954 1.328355 -0.214921 13 16 0 2.043581 -0.291178 -0.026415 14 6 0 0.807937 -0.715593 1.274818 15 1 0 1.006134 -0.111673 2.177175 16 6 0 0.366884 1.866041 0.165466 17 1 0 0.220866 2.698826 -0.552173 18 1 0 0.499919 2.281139 1.185227 19 1 0 0.925558 -1.770652 1.573704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396288 0.000000 3 C 2.422332 1.402244 0.000000 4 C 2.798805 2.433026 1.410174 0.000000 5 C 2.422585 2.804345 2.432183 1.399962 0.000000 6 C 1.399561 2.425106 2.801671 2.422418 1.396733 7 H 1.089355 2.156111 3.409053 3.888040 3.408350 8 H 2.157334 1.088201 2.163319 3.420769 3.892477 9 H 3.408626 3.893492 3.420949 2.162271 1.089185 10 H 2.159907 3.409835 3.890066 3.408523 2.157205 11 O 4.573693 3.693599 2.987016 3.394892 4.351060 12 O 5.005891 4.256663 2.926339 2.451178 3.614996 13 S 4.837670 3.782795 2.663786 3.009322 4.273367 14 C 3.795100 2.522930 1.484739 2.485160 3.775395 15 H 4.460808 3.252594 2.160637 2.862907 4.188023 16 C 4.296355 3.798028 2.509205 1.498690 2.522036 17 H 4.839841 4.599259 3.438001 2.185642 2.674380 18 H 4.840774 4.244155 2.934552 2.168726 3.190911 19 H 4.051438 2.662617 2.169069 3.428482 4.594039 6 7 8 9 10 6 C 0.000000 7 H 2.159649 0.000000 8 H 3.410499 2.482309 0.000000 9 H 2.156905 4.305849 4.981584 0.000000 10 H 1.088407 2.485774 4.306965 2.482517 0.000000 11 O 4.859544 5.359496 3.971487 5.020230 5.790895 12 O 4.751103 6.056006 4.930926 3.919639 5.679564 13 S 5.041594 5.760246 4.122769 4.903472 6.063197 14 C 4.284391 4.674905 2.749396 4.645773 5.372526 15 H 4.834966 5.360796 3.487643 4.952981 5.906792 16 C 3.801378 5.385230 4.669991 2.737635 4.676525 17 H 4.056805 5.907186 5.552550 2.444113 4.744926 18 H 4.419070 5.915488 5.033632 3.380886 5.294490 19 H 4.840105 4.741332 2.429441 5.550791 5.909715 11 12 13 14 15 11 O 0.000000 12 O 2.624441 0.000000 13 S 1.457928 1.678488 0.000000 14 C 2.649165 2.664140 1.843950 0.000000 15 H 3.577056 2.864244 2.442197 1.103742 0.000000 16 C 3.532020 1.437799 2.738927 2.844297 2.892571 17 H 4.136779 2.004983 3.541021 3.916734 3.995609 18 H 4.309734 2.044338 3.235395 3.013851 2.639273 19 H 2.943287 3.649733 2.449326 1.102867 1.767167 16 17 18 19 16 C 0.000000 17 H 1.108989 0.000000 18 H 1.109017 1.808561 0.000000 19 H 3.939643 4.999217 4.092565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9043034 0.8200491 0.6818390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5573005997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000539 -0.000148 -0.000220 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760838710279E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000562514 0.000183940 0.000681538 2 6 -0.000376590 0.000062205 0.000245795 3 6 -0.000111087 -0.000224741 -0.000348958 4 6 0.000060380 -0.000283716 -0.000565072 5 6 -0.000100093 -0.000238052 -0.000329868 6 6 -0.000361609 0.000089324 0.000353314 7 1 -0.000047297 0.000055711 0.000110354 8 1 -0.000039171 0.000015993 0.000038572 9 1 0.000001020 -0.000034158 -0.000047534 10 1 -0.000032210 0.000019677 0.000058005 11 8 0.000670483 0.000906411 -0.000432310 12 8 0.000453442 0.000150900 0.001134349 13 16 0.000631442 -0.000025109 0.000450662 14 6 -0.000120104 -0.000385675 -0.000349744 15 1 -0.000025615 -0.000060496 -0.000017600 16 6 0.000005249 -0.000105011 -0.000682057 17 1 0.000045089 -0.000116786 -0.000076863 18 1 -0.000075441 0.000023393 -0.000165720 19 1 -0.000015375 -0.000033809 -0.000056863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134349 RMS 0.000337141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029885357 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 9.03181 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733542 -1.106523 -0.044853 2 6 0 -1.526048 -1.402607 0.590563 3 6 0 -0.522509 -0.426702 0.675433 4 6 0 -0.735246 0.847754 0.110912 5 6 0 -1.954423 1.138890 -0.513073 6 6 0 -2.951491 0.163879 -0.590110 7 1 0 -3.506755 -1.869994 -0.121713 8 1 0 -1.358326 -2.394552 1.005441 9 1 0 -2.122152 2.121548 -0.951987 10 1 0 -3.894496 0.388781 -1.084868 11 8 0 1.716095 -1.098422 -1.191401 12 8 0 1.651822 1.329486 -0.201478 13 16 0 2.047521 -0.291150 -0.023457 14 6 0 0.805995 -0.722123 1.269023 15 1 0 1.001492 -0.122786 2.175261 16 6 0 0.365629 1.863985 0.154168 17 1 0 0.224109 2.686825 -0.575928 18 1 0 0.484900 2.292790 1.170175 19 1 0 0.922360 -1.778802 1.562942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396231 0.000000 3 C 2.422732 1.402385 0.000000 4 C 2.799402 2.433015 1.410028 0.000000 5 C 2.422424 2.803699 2.431872 1.400182 0.000000 6 C 1.399546 2.424821 2.801845 2.422986 1.396684 7 H 1.089337 2.156152 3.409437 3.888642 3.408267 8 H 2.157164 1.088213 2.163314 3.420666 3.891842 9 H 3.408391 3.892874 3.420662 2.162363 1.089217 10 H 2.159949 3.409646 3.890239 3.409018 2.157196 11 O 4.594986 3.712063 2.991258 3.390087 4.351827 12 O 5.018972 4.265034 2.929315 2.455146 3.624696 13 S 4.850140 3.792460 2.666811 3.009809 4.277885 14 C 3.795043 2.522258 1.484771 2.486193 3.776128 15 H 4.455011 3.246177 2.159729 2.867009 4.190036 16 C 4.297486 3.799935 2.511525 1.498840 2.520637 17 H 4.839341 4.598609 3.437644 2.185015 2.673210 18 H 4.836320 4.246861 2.941986 2.167700 3.180425 19 H 4.050010 2.661154 2.168753 3.428533 4.593326 6 7 8 9 10 6 C 0.000000 7 H 2.159711 0.000000 8 H 3.410209 2.482214 0.000000 9 H 2.156670 4.305681 4.980975 0.000000 10 H 1.088404 2.485975 4.306796 2.482205 0.000000 11 O 4.872505 5.386809 3.994763 5.015741 5.805329 12 O 4.764469 6.070746 4.938229 3.928549 5.694466 13 S 5.051561 5.775153 4.133126 4.906063 6.074246 14 C 4.284866 4.674566 2.747868 4.646869 5.373036 15 H 4.832756 5.352861 3.478238 4.957203 5.904307 16 C 3.800999 5.386471 4.672454 2.734770 4.675478 17 H 4.055846 5.906797 5.552046 2.442518 4.743725 18 H 4.409042 5.910251 5.039424 3.365949 5.281058 19 H 4.839045 4.739561 2.427238 5.550373 5.908587 11 12 13 14 15 11 O 0.000000 12 O 2.622750 0.000000 13 S 1.457952 1.677716 0.000000 14 C 2.650202 2.662123 1.843267 0.000000 15 H 3.577280 2.860229 2.440673 1.103943 0.000000 16 C 3.522807 1.437521 2.739511 2.850400 2.904548 17 H 4.114963 2.005230 3.535306 3.919613 4.008401 18 H 4.311984 2.042325 3.247043 3.033575 2.666847 19 H 2.946072 3.647841 2.448624 1.102950 1.767366 16 17 18 19 16 C 0.000000 17 H 1.109114 0.000000 18 H 1.109220 1.808909 0.000000 19 H 3.945186 5.000414 4.113818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9103675 0.8168753 0.6796698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4535992145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000527 -0.000158 -0.000238 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762634289392E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.67D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492370 0.000173708 0.000604493 2 6 -0.000336567 0.000066345 0.000231588 3 6 -0.000105080 -0.000202171 -0.000298773 4 6 0.000051163 -0.000251122 -0.000485900 5 6 -0.000090267 -0.000212765 -0.000288864 6 6 -0.000306938 0.000083998 0.000304032 7 1 -0.000038617 0.000053008 0.000097379 8 1 -0.000035078 0.000016434 0.000035745 9 1 0.000000920 -0.000031360 -0.000041597 10 1 -0.000026567 0.000017859 0.000049085 11 8 0.000626563 0.000803591 -0.000375212 12 8 0.000348449 0.000134840 0.001013235 13 16 0.000549714 -0.000015606 0.000382432 14 6 -0.000104237 -0.000357375 -0.000320385 15 1 -0.000021874 -0.000058195 -0.000017311 16 6 0.000014402 -0.000093692 -0.000612196 17 1 0.000044731 -0.000113878 -0.000061715 18 1 -0.000064876 0.000016081 -0.000161653 19 1 -0.000013471 -0.000029700 -0.000054385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013235 RMS 0.000298598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034255034 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 9.29772 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742679 -1.103298 -0.033735 2 6 0 -1.532391 -1.401785 0.595066 3 6 0 -0.523915 -0.429948 0.670061 4 6 0 -0.734444 0.843094 0.101924 5 6 0 -1.955476 1.135631 -0.518289 6 6 0 -2.957630 0.165150 -0.584679 7 1 0 -3.520294 -1.863170 -0.100999 8 1 0 -1.366701 -2.392471 1.013784 9 1 0 -2.121256 2.116735 -0.961480 10 1 0 -3.902434 0.392109 -1.075038 11 8 0 1.724811 -1.087709 -1.197180 12 8 0 1.658204 1.330529 -0.187987 13 16 0 2.051400 -0.291066 -0.020577 14 6 0 0.804096 -0.728915 1.263063 15 1 0 0.997078 -0.134575 2.173363 16 6 0 0.364374 1.861865 0.142697 17 1 0 0.227564 2.674303 -0.600026 18 1 0 0.470008 2.304715 1.154399 19 1 0 0.919193 -1.787321 1.551545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396167 0.000000 3 C 2.423148 1.402539 0.000000 4 C 2.799974 2.432980 1.409872 0.000000 5 C 2.422248 2.803041 2.431580 1.400415 0.000000 6 C 1.399537 2.424539 2.802050 2.423548 1.396622 7 H 1.089319 2.156187 3.409831 3.889217 3.408166 8 H 2.156984 1.088226 2.163315 3.420544 3.891196 9 H 3.408151 3.892246 3.420383 2.162460 1.089250 10 H 2.159997 3.409459 3.890443 3.409514 2.157183 11 O 4.616526 3.730973 2.995998 3.385795 4.353005 12 O 5.031409 4.273010 2.932093 2.458944 3.633974 13 S 4.862416 3.802140 2.669928 3.010358 4.282317 14 C 3.794925 2.521536 1.484805 2.487280 3.776902 15 H 4.449212 3.239607 2.158838 2.871387 4.192373 16 C 4.298499 3.801810 2.513876 1.498985 2.519131 17 H 4.838729 4.597845 3.437181 2.184380 2.672051 18 H 4.831933 4.249776 2.949720 2.166736 3.169798 19 H 4.048494 2.659653 2.168418 3.428557 4.592558 6 7 8 9 10 6 C 0.000000 7 H 2.159773 0.000000 8 H 3.409921 2.482109 0.000000 9 H 2.156429 4.305506 4.980357 0.000000 10 H 1.088402 2.486175 4.306624 2.481900 0.000000 11 O 4.885700 5.414248 4.018483 5.011611 5.819851 12 O 4.777175 6.084745 4.945203 3.937096 5.708607 13 S 5.061297 5.789797 4.143575 4.908550 6.084962 14 C 4.285333 4.674136 2.746255 4.648010 5.373531 15 H 4.830770 5.344849 3.468453 4.961818 5.902095 16 C 3.800477 5.387571 4.674910 2.731761 4.674260 17 H 4.054817 5.906278 5.551419 2.441000 4.742460 18 H 4.398958 5.905066 5.045476 3.350661 5.267514 19 H 4.837908 4.737689 2.425016 5.549890 5.907364 11 12 13 14 15 11 O 0.000000 12 O 2.621218 0.000000 13 S 1.457976 1.676962 0.000000 14 C 2.651272 2.660143 1.842610 0.000000 15 H 3.577516 2.856500 2.439151 1.104142 0.000000 16 C 3.513694 1.437242 2.740042 2.856697 2.917138 17 H 4.092808 2.005551 3.529243 3.922420 4.021645 18 H 4.314278 2.040306 3.258750 3.053905 2.695594 19 H 2.948554 3.645970 2.447905 1.103037 1.767567 16 17 18 19 16 C 0.000000 17 H 1.109238 0.000000 18 H 1.109422 1.809249 0.000000 19 H 3.950852 5.001369 4.135729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9163368 0.8137482 0.6775316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3500886688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 -0.000067 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764223630918E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426011 0.000160931 0.000530339 2 6 -0.000295695 0.000067452 0.000211788 3 6 -0.000097536 -0.000180557 -0.000254862 4 6 0.000043466 -0.000219759 -0.000415151 5 6 -0.000082468 -0.000188461 -0.000248599 6 6 -0.000259011 0.000078571 0.000262238 7 1 -0.000030611 0.000049800 0.000084969 8 1 -0.000030732 0.000016361 0.000032201 9 1 0.000000537 -0.000028488 -0.000035729 10 1 -0.000021692 0.000016153 0.000041733 11 8 0.000573597 0.000709594 -0.000320476 12 8 0.000257793 0.000121021 0.000900096 13 16 0.000474501 -0.000010621 0.000324421 14 6 -0.000089755 -0.000326547 -0.000289647 15 1 -0.000018706 -0.000055262 -0.000017139 16 6 0.000024404 -0.000082066 -0.000549176 17 1 0.000044630 -0.000111797 -0.000047105 18 1 -0.000054962 0.000008895 -0.000158669 19 1 -0.000011748 -0.000025221 -0.000051231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900096 RMS 0.000262755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039771443 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 9.56363 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751642 -1.099952 -0.022695 2 6 0 -1.538723 -1.400849 0.599695 3 6 0 -0.525343 -0.433171 0.664852 4 6 0 -0.733703 0.838460 0.093177 5 6 0 -1.956538 1.132428 -0.523349 6 6 0 -2.963606 0.166497 -0.579355 7 1 0 -3.533525 -1.856186 -0.080527 8 1 0 -1.375086 -2.390240 1.022300 9 1 0 -2.120384 2.111980 -0.970750 10 1 0 -3.910077 0.395487 -1.065533 11 8 0 1.733789 -1.077027 -1.202879 12 8 0 1.664140 1.331479 -0.174426 13 16 0 2.055214 -0.290946 -0.017749 14 6 0 0.802242 -0.735930 1.256969 15 1 0 0.992861 -0.146963 2.171489 16 6 0 0.363139 1.859682 0.130969 17 1 0 0.231277 2.661166 -0.624627 18 1 0 0.455235 2.317018 1.137757 19 1 0 0.916053 -1.796149 1.539596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396095 0.000000 3 C 2.423577 1.402706 0.000000 4 C 2.800526 2.432924 1.409706 0.000000 5 C 2.422058 2.802372 2.431304 1.400659 0.000000 6 C 1.399533 2.424257 2.802281 2.424108 1.396548 7 H 1.089300 2.156216 3.410237 3.889767 3.408048 8 H 2.156795 1.088240 2.163320 3.420401 3.890540 9 H 3.407903 3.891606 3.420109 2.162563 1.089282 10 H 2.160051 3.409271 3.890672 3.410012 2.157165 11 O 4.638152 3.750129 3.001108 3.381918 4.354534 12 O 5.043215 4.280562 2.934657 2.462586 3.642894 13 S 4.874462 3.811758 2.673097 3.010967 4.286697 14 C 3.794752 2.520762 1.484839 2.488422 3.777719 15 H 4.443415 3.232906 2.157965 2.876015 4.194990 16 C 4.299408 3.803662 2.516268 1.499128 2.517524 17 H 4.837989 4.596937 3.436590 2.183732 2.670923 18 H 4.827669 4.252988 2.957821 2.165838 3.158982 19 H 4.046904 2.658120 2.168066 3.428555 4.591741 6 7 8 9 10 6 C 0.000000 7 H 2.159834 0.000000 8 H 3.409633 2.481995 0.000000 9 H 2.156181 4.305323 4.979729 0.000000 10 H 1.088399 2.486375 4.306449 2.481599 0.000000 11 O 4.899046 5.441632 4.042407 5.007824 5.834414 12 O 4.789278 6.098011 4.951791 3.945369 5.722067 13 S 5.070819 5.804129 4.153997 4.910996 6.095386 14 C 4.285799 4.673622 2.744552 4.649201 5.374018 15 H 4.828978 5.336776 3.458338 4.966768 5.900115 16 C 3.799824 5.388543 4.677364 2.728612 4.672885 17 H 4.053726 5.905611 5.550628 2.439614 4.741151 18 H 4.388813 5.900004 5.051899 3.334914 5.253828 19 H 4.836702 4.735731 2.422779 5.549348 5.906056 11 12 13 14 15 11 O 0.000000 12 O 2.619822 0.000000 13 S 1.458002 1.676231 0.000000 14 C 2.652353 2.658184 1.841970 0.000000 15 H 3.577758 2.853020 2.437639 1.104339 0.000000 16 C 3.504581 1.436965 2.740517 2.863196 2.930341 17 H 4.070136 2.005953 3.522785 3.925133 4.035327 18 H 4.316575 2.038274 3.270566 3.074918 2.725591 19 H 2.950763 3.644114 2.447171 1.103130 1.767767 16 17 18 19 16 C 0.000000 17 H 1.109364 0.000000 18 H 1.109622 1.809583 0.000000 19 H 3.956646 5.002043 4.158361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9222264 0.8106805 0.6754279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2475581606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765620476021E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363802 0.000146160 0.000459821 2 6 -0.000255077 0.000066118 0.000188261 3 6 -0.000088868 -0.000159903 -0.000216500 4 6 0.000037109 -0.000189562 -0.000352166 5 6 -0.000076122 -0.000165238 -0.000209765 6 6 -0.000217041 0.000073083 0.000226692 7 1 -0.000023343 0.000046149 0.000073238 8 1 -0.000026307 0.000015834 0.000028222 9 1 -0.000000039 -0.000025552 -0.000030059 10 1 -0.000017462 0.000014551 0.000035682 11 8 0.000514528 0.000623292 -0.000268822 12 8 0.000179297 0.000109776 0.000796098 13 16 0.000405485 -0.000008991 0.000274385 14 6 -0.000076573 -0.000294091 -0.000258355 15 1 -0.000016013 -0.000051810 -0.000017058 16 6 0.000035194 -0.000070051 -0.000492329 17 1 0.000044879 -0.000110830 -0.000032665 18 1 -0.000045663 0.000001610 -0.000157123 19 1 -0.000010181 -0.000020547 -0.000047555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796098 RMS 0.000229599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 48 Maximum DWI gradient std dev = 0.047024986 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 9.82955 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760392 -1.096521 -0.011783 2 6 0 -1.544979 -1.399827 0.604365 3 6 0 -0.526772 -0.436359 0.659781 4 6 0 -0.733016 0.833866 0.084657 5 6 0 -1.957636 1.129302 -0.528192 6 6 0 -2.969438 0.167921 -0.574083 7 1 0 -3.546381 -1.849110 -0.060395 8 1 0 -1.383374 -2.387907 1.030839 9 1 0 -2.119602 2.107324 -0.979687 10 1 0 -3.917479 0.398923 -1.056228 11 8 0 1.742915 -1.066364 -1.208473 12 8 0 1.669667 1.332331 -0.160750 13 16 0 2.058957 -0.290808 -0.014953 14 6 0 0.800436 -0.743127 1.250774 15 1 0 0.988818 -0.159868 2.169640 16 6 0 0.361946 1.857439 0.118889 17 1 0 0.235306 2.647297 -0.649917 18 1 0 0.440566 2.329825 1.120075 19 1 0 0.912936 -1.805223 1.527186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396016 0.000000 3 C 2.424019 1.402885 0.000000 4 C 2.801062 2.432851 1.409531 0.000000 5 C 2.421856 2.801689 2.431038 1.400914 0.000000 6 C 1.399534 2.423975 2.802533 2.424666 1.396461 7 H 1.089281 2.156240 3.410653 3.890298 3.407915 8 H 2.156598 1.088256 2.163328 3.420241 3.889874 9 H 3.407649 3.890953 3.419837 2.162670 1.089315 10 H 2.160109 3.409080 3.890923 3.410513 2.157142 11 O 4.659694 3.769327 3.006453 3.378357 4.356353 12 O 5.054398 4.287661 2.936985 2.466086 3.651515 13 S 4.886236 3.821234 2.676274 3.011632 4.291054 14 C 3.794526 2.519934 1.484877 2.489621 3.778580 15 H 4.437623 3.226099 2.157113 2.880864 4.197838 16 C 4.300227 3.805500 2.518709 1.499272 2.515821 17 H 4.837106 4.595850 3.435841 2.183066 2.669853 18 H 4.823597 4.256601 2.966377 2.165013 3.147922 19 H 4.045247 2.656557 2.167704 3.428533 4.590882 6 7 8 9 10 6 C 0.000000 7 H 2.159896 0.000000 8 H 3.409345 2.481873 0.000000 9 H 2.155926 4.305132 4.979091 0.000000 10 H 1.088397 2.486574 4.306270 2.481301 0.000000 11 O 4.912452 5.468769 4.066286 5.004366 5.848958 12 O 4.800832 6.110548 4.957935 3.953459 5.734923 13 S 5.080139 5.818091 4.164270 4.913461 6.105552 14 C 4.286264 4.673027 2.742753 4.650446 5.374501 15 H 4.827344 5.328661 3.447945 4.971991 5.898324 16 C 3.799052 5.389403 4.679825 2.725324 4.671365 17 H 4.052584 5.904775 5.549625 2.438424 4.739820 18 H 4.378599 5.895147 5.058826 3.318579 5.239966 19 H 4.835438 4.733693 2.420521 5.548758 5.904676 11 12 13 14 15 11 O 0.000000 12 O 2.618555 0.000000 13 S 1.458033 1.675525 0.000000 14 C 2.653422 2.656218 1.841340 0.000000 15 H 3.577995 2.849725 2.436142 1.104533 0.000000 16 C 3.495368 1.436688 2.740935 2.869910 2.944160 17 H 4.046745 2.006442 3.515870 3.927718 4.049426 18 H 4.318837 2.036221 3.282559 3.096712 2.756944 19 H 2.952729 3.642254 2.446427 1.103225 1.767964 16 17 18 19 16 C 0.000000 17 H 1.109493 0.000000 18 H 1.109821 1.809914 0.000000 19 H 3.962573 5.002388 4.181805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9280478 0.8076862 0.6733634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1468309026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766838836996E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.18D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306158 0.000129976 0.000393769 2 6 -0.000215926 0.000062879 0.000162778 3 6 -0.000079441 -0.000140232 -0.000183012 4 6 0.000032039 -0.000160652 -0.000296312 5 6 -0.000070705 -0.000143298 -0.000173131 6 6 -0.000180308 0.000067677 0.000196224 7 1 -0.000016889 0.000042140 0.000062304 8 1 -0.000021974 0.000014920 0.000024076 9 1 -0.000000706 -0.000022592 -0.000024714 10 1 -0.000013773 0.000013051 0.000030684 11 8 0.000452119 0.000544301 -0.000221061 12 8 0.000110844 0.000101363 0.000701530 13 16 0.000342591 -0.000009672 0.000230913 14 6 -0.000064644 -0.000261018 -0.000227255 15 1 -0.000013718 -0.000047976 -0.000017025 16 6 0.000046741 -0.000057718 -0.000440960 17 1 0.000045557 -0.000111230 -0.000017962 18 1 -0.000036899 -0.000006061 -0.000157327 19 1 -0.000008750 -0.000015858 -0.000043519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701530 RMS 0.000199230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056709881 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 10.09546 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768883 -1.093047 -0.001055 2 6 0 -1.551096 -1.398746 0.608994 3 6 0 -0.528178 -0.439500 0.654828 4 6 0 -0.732376 0.829330 0.076356 5 6 0 -1.958796 1.126278 -0.532759 6 6 0 -2.975139 0.169419 -0.568813 7 1 0 -3.558793 -1.842018 -0.040712 8 1 0 -1.391459 -2.385521 1.039257 9 1 0 -2.118974 2.102809 -0.988176 10 1 0 -3.924686 0.402423 -1.047012 11 8 0 1.752069 -1.055707 -1.213940 12 8 0 1.674819 1.333084 -0.146906 13 16 0 2.062621 -0.290669 -0.012172 14 6 0 0.798680 -0.750462 1.244516 15 1 0 0.984929 -0.173196 2.167822 16 6 0 0.360818 1.855139 0.106358 17 1 0 0.239719 2.632553 -0.676095 18 1 0 0.425993 2.343277 1.101153 19 1 0 0.909842 -1.814474 1.514413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395928 0.000000 3 C 2.424472 1.403074 0.000000 4 C 2.801586 2.432762 1.409346 0.000000 5 C 2.421643 2.800993 2.430780 1.401180 0.000000 6 C 1.399541 2.423689 2.802802 2.425224 1.396363 7 H 1.089260 2.156259 3.411079 3.890814 3.407767 8 H 2.156394 1.088272 2.163340 3.420064 3.889195 9 H 3.407388 3.890286 3.419566 2.162784 1.089346 10 H 2.160171 3.408884 3.891190 3.411019 2.157114 11 O 4.680971 3.788359 3.011898 3.375010 4.358393 12 O 5.064965 4.294277 2.939052 2.469454 3.659893 13 S 4.897690 3.830488 2.679417 3.012349 4.295410 14 C 3.794248 2.519050 1.484918 2.490878 3.779489 15 H 4.431845 3.219215 2.156284 2.885901 4.200868 16 C 4.300972 3.807338 2.521210 1.499419 2.514025 17 H 4.836058 4.594545 3.434898 2.182375 2.668872 18 H 4.819794 4.260732 2.975481 2.164269 3.136555 19 H 4.043527 2.654963 2.167335 3.428496 4.589991 6 7 8 9 10 6 C 0.000000 7 H 2.159959 0.000000 8 H 3.409055 2.481746 0.000000 9 H 2.155663 4.304931 4.978441 0.000000 10 H 1.088395 2.486772 4.306088 2.481002 0.000000 11 O 4.925812 5.495453 4.089874 5.001217 5.863408 12 O 4.811885 6.122356 4.963575 3.961449 5.747241 13 S 5.089259 5.831620 4.174276 4.916001 6.115482 14 C 4.286731 4.672352 2.740850 4.651750 5.374982 15 H 4.825836 5.320526 3.437333 4.977423 5.896678 16 C 3.798173 5.390171 4.682304 2.721895 4.669709 17 H 4.051400 5.903743 5.548354 2.437510 4.738493 18 H 4.368311 5.890591 5.066408 3.301511 5.225890 19 H 4.834123 4.731582 2.418233 5.548134 5.903236 11 12 13 14 15 11 O 0.000000 12 O 2.617414 0.000000 13 S 1.458071 1.674849 0.000000 14 C 2.654455 2.654212 1.840712 0.000000 15 H 3.578218 2.846541 2.434665 1.104725 0.000000 16 C 3.485942 1.436413 2.741291 2.876853 2.958596 17 H 4.022405 2.007031 3.508418 3.930137 4.063918 18 H 4.321021 2.034136 3.294802 3.119402 2.789772 19 H 2.954485 3.640371 2.445678 1.103324 1.768156 16 17 18 19 16 C 0.000000 17 H 1.109626 0.000000 18 H 1.110020 1.810245 0.000000 19 H 3.968640 5.002343 4.206161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9338085 0.8047806 0.6713446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0488009028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000475 -0.000188 -0.000333 Rot= 1.000000 0.000234 -0.000066 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767893393408E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253666 0.000113168 0.000332965 2 6 -0.000179252 0.000058293 0.000137058 3 6 -0.000069695 -0.000121793 -0.000153795 4 6 0.000028162 -0.000133123 -0.000247157 5 6 -0.000065568 -0.000122857 -0.000139432 6 6 -0.000148293 0.000062320 0.000169839 7 1 -0.000011333 0.000037880 0.000052292 8 1 -0.000017896 0.000013706 0.000020007 9 1 -0.000001361 -0.000019654 -0.000019826 10 1 -0.000010543 0.000011647 0.000026521 11 8 0.000389078 0.000472752 -0.000177878 12 8 0.000050528 0.000095907 0.000616218 13 16 0.000285862 -0.000011758 0.000193004 14 6 -0.000053953 -0.000228362 -0.000197088 15 1 -0.000011760 -0.000043916 -0.000016990 16 6 0.000058998 -0.000045220 -0.000394383 17 1 0.000046699 -0.000113204 -0.000002544 18 1 -0.000028568 -0.000014451 -0.000159519 19 1 -0.000007439 -0.000011334 -0.000039292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616218 RMS 0.000171852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.069845794 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 10.36138 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777069 -1.089573 0.009432 2 6 0 -1.557014 -1.397635 0.613509 3 6 0 -0.529537 -0.442577 0.649982 4 6 0 -0.731773 0.824870 0.068271 5 6 0 -1.960037 1.123378 -0.536994 6 6 0 -2.980713 0.170990 -0.563504 7 1 0 -3.570688 -1.834990 -0.021587 8 1 0 -1.399245 -2.383130 1.047424 9 1 0 -2.118549 2.098483 -0.996110 10 1 0 -3.931725 0.405991 -1.037793 11 8 0 1.761121 -1.045043 -1.219261 12 8 0 1.679622 1.333737 -0.132839 13 16 0 2.066196 -0.290549 -0.009393 14 6 0 0.796983 -0.757891 1.238235 15 1 0 0.981181 -0.186850 2.166040 16 6 0 0.359785 1.852777 0.093277 17 1 0 0.244593 2.616776 -0.703349 18 1 0 0.411514 2.357503 1.080779 19 1 0 0.906771 -1.823836 1.501385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395831 0.000000 3 C 2.424935 1.403274 0.000000 4 C 2.802104 2.432661 1.409152 0.000000 5 C 2.421420 2.800285 2.430527 1.401459 0.000000 6 C 1.399552 2.423399 2.803084 2.425785 1.396254 7 H 1.089239 2.156272 3.411513 3.891320 3.407607 8 H 2.156181 1.088290 2.163354 3.419872 3.888505 9 H 3.407120 3.889607 3.419293 2.162903 1.089378 10 H 2.160237 3.408683 3.891470 3.411530 2.157081 11 O 4.701791 3.807018 3.017308 3.371770 4.360569 12 O 5.074916 4.300378 2.940831 2.472694 3.668067 13 S 4.908769 3.839440 2.682483 3.013108 4.299780 14 C 3.793918 2.518106 1.484964 2.492196 3.780446 15 H 4.426093 3.212287 2.155480 2.891093 4.204028 16 C 4.301663 3.809192 2.523780 1.499572 2.512139 17 H 4.834823 4.592973 3.433718 2.181654 2.668015 18 H 4.816345 4.265502 2.985232 2.163618 3.124821 19 H 4.041750 2.653339 2.166967 3.428453 4.589080 6 7 8 9 10 6 C 0.000000 7 H 2.160023 0.000000 8 H 3.408763 2.481614 0.000000 9 H 2.155390 4.304720 4.977780 0.000000 10 H 1.088393 2.486970 4.305902 2.480700 0.000000 11 O 4.939002 5.521470 4.112937 4.998339 5.877664 12 O 4.822466 6.133430 4.968657 3.969406 5.759069 13 S 5.098171 5.844648 4.183903 4.918657 6.125181 14 C 4.287198 4.671599 2.738837 4.653117 5.375463 15 H 4.824423 5.312399 3.426568 4.982998 5.895138 16 C 3.797196 5.390867 4.684815 2.718323 4.667930 17 H 4.050188 5.902490 5.546753 2.436961 4.737199 18 H 4.357948 5.886437 5.074797 3.283562 5.211571 19 H 4.832766 4.729398 2.415905 5.547489 5.901746 11 12 13 14 15 11 O 0.000000 12 O 2.616400 0.000000 13 S 1.458119 1.674211 0.000000 14 C 2.655429 2.652132 1.840078 0.000000 15 H 3.578416 2.843388 2.433212 1.104915 0.000000 16 C 3.476184 1.436141 2.741574 2.884035 2.973644 17 H 3.996866 2.007729 3.500335 3.932335 4.078758 18 H 4.323070 2.032010 3.307359 3.143097 2.824189 19 H 2.956070 3.638442 2.444931 1.103423 1.768340 16 17 18 19 16 C 0.000000 17 H 1.109764 0.000000 18 H 1.110218 1.810579 0.000000 19 H 3.974852 5.001836 4.231523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9395110 0.8019806 0.6693804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9544542006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000459 -0.000194 -0.000365 Rot= 1.000000 0.000240 -0.000066 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768799780854E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.46D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206861 0.000096500 0.000278234 2 6 -0.000146082 0.000052886 0.000112628 3 6 -0.000060025 -0.000104769 -0.000128402 4 6 0.000025473 -0.000107179 -0.000204352 5 6 -0.000060314 -0.000104216 -0.000109421 6 6 -0.000120584 0.000057114 0.000146733 7 1 -0.000006747 0.000033500 0.000043323 8 1 -0.000014216 0.000012296 0.000016226 9 1 -0.000001912 -0.000016811 -0.000015510 10 1 -0.000007712 0.000010332 0.000023010 11 8 0.000328023 0.000408959 -0.000139894 12 8 -0.000003223 0.000093435 0.000539773 13 16 0.000235500 -0.000014406 0.000160004 14 6 -0.000044511 -0.000197183 -0.000168594 15 1 -0.000010092 -0.000039795 -0.000016914 16 6 0.000071794 -0.000032774 -0.000351960 17 1 0.000048299 -0.000116868 0.000013997 18 1 -0.000020566 -0.000023872 -0.000163838 19 1 -0.000006246 -0.000007149 -0.000035044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539773 RMS 0.000147760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 80 Maximum DWI gradient std dev = 0.087686159 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 10.62728 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784904 -1.086140 0.019621 2 6 0 -1.562679 -1.396520 0.617850 3 6 0 -0.530827 -0.445577 0.645240 4 6 0 -0.731196 0.820504 0.060407 5 6 0 -1.961367 1.120627 -0.540846 6 6 0 -2.986153 0.172626 -0.558130 7 1 0 -3.581999 -1.828107 -0.003133 8 1 0 -1.406649 -2.380779 1.055234 9 1 0 -2.118363 2.094388 -1.003396 10 1 0 -3.938609 0.409623 -1.028510 11 8 0 1.769940 -1.034352 -1.224425 12 8 0 1.684093 1.334290 -0.118502 13 16 0 2.069669 -0.290462 -0.006608 14 6 0 0.795350 -0.765367 1.231976 15 1 0 0.977566 -0.200728 2.164303 16 6 0 0.358882 1.850344 0.079563 17 1 0 0.250011 2.599802 -0.731826 18 1 0 0.397152 2.372606 1.058746 19 1 0 0.903730 -1.833241 1.488214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395725 0.000000 3 C 2.425404 1.403482 0.000000 4 C 2.802619 2.432551 1.408949 0.000000 5 C 2.421190 2.799564 2.430275 1.401748 0.000000 6 C 1.399568 2.423103 2.803373 2.426348 1.396135 7 H 1.089216 2.156279 3.411953 3.891819 3.407435 8 H 2.155962 1.088309 2.163369 3.419668 3.887805 9 H 3.406846 3.888915 3.419019 2.163028 1.089408 10 H 2.160305 3.408474 3.891758 3.412046 2.157042 11 O 4.721963 3.825113 3.022555 3.368526 4.362782 12 O 5.084240 4.305934 2.942295 2.475804 3.676058 13 S 4.919418 3.848021 2.685432 3.013898 4.304164 14 C 3.793537 2.517102 1.485016 2.493573 3.781449 15 H 4.420385 3.205352 2.154705 2.896405 4.207272 16 C 4.302316 3.811073 2.526425 1.499736 2.510169 17 H 4.833380 4.591085 3.432252 2.180895 2.667325 18 H 4.813335 4.271023 2.995712 2.163070 3.112677 19 H 4.039920 2.651685 2.166604 3.428408 4.588159 6 7 8 9 10 6 C 0.000000 7 H 2.160089 0.000000 8 H 3.408468 2.481479 0.000000 9 H 2.155108 4.304500 4.977109 0.000000 10 H 1.088392 2.487167 4.305712 2.480395 0.000000 11 O 4.951885 5.546607 4.135266 4.995675 5.891602 12 O 4.832590 6.143760 4.973135 3.977368 5.770433 13 S 5.106854 5.857107 4.193056 4.921453 6.134639 14 C 4.287666 4.670770 2.736711 4.654547 5.375943 15 H 4.823080 5.304316 3.415719 4.988652 5.893671 16 C 3.796136 5.391510 4.687369 2.714609 4.666040 17 H 4.048965 5.900989 5.544754 2.436881 4.735973 18 H 4.347523 5.882790 5.084130 3.264606 5.196995 19 H 4.831379 4.727146 2.413528 5.546841 5.900219 11 12 13 14 15 11 O 0.000000 12 O 2.615512 0.000000 13 S 1.458180 1.673621 0.000000 14 C 2.656330 2.649947 1.839434 0.000000 15 H 3.578584 2.840187 2.431788 1.105103 0.000000 16 C 3.465969 1.435870 2.741763 2.891454 2.989281 17 H 3.969876 2.008551 3.491521 3.934245 4.093882 18 H 4.324903 2.029835 3.320275 3.167878 2.860278 19 H 2.957526 3.636449 2.444192 1.103521 1.768515 16 17 18 19 16 C 0.000000 17 H 1.109907 0.000000 18 H 1.110415 1.810916 0.000000 19 H 3.981200 5.000780 4.257960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9451532 0.7993035 0.6674821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8648465941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000441 -0.000199 -0.000400 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769574714623E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166293 0.000080781 0.000230302 2 6 -0.000117197 0.000047182 0.000090736 3 6 -0.000050797 -0.000089393 -0.000106521 4 6 0.000023894 -0.000083084 -0.000167700 5 6 -0.000054662 -0.000087621 -0.000083678 6 6 -0.000096921 0.000052074 0.000126360 7 1 -0.000003168 0.000029169 0.000035511 8 1 -0.000011047 0.000010802 0.000012903 9 1 -0.000002291 -0.000014155 -0.000011843 10 1 -0.000005266 0.000009108 0.000020011 11 8 0.000271404 0.000353247 -0.000107597 12 8 -0.000051626 0.000093898 0.000471791 13 16 0.000191840 -0.000016983 0.000131583 14 6 -0.000036359 -0.000168480 -0.000142516 15 1 -0.000008677 -0.000035776 -0.000016760 16 6 0.000084865 -0.000020588 -0.000313319 17 1 0.000050283 -0.000122156 0.000031919 18 1 -0.000012810 -0.000034569 -0.000170217 19 1 -0.000005171 -0.000003457 -0.000030966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471791 RMS 0.000127306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000086 at pt 15 Maximum DWI gradient std dev = 0.111561396 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 10.89319 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.792351 -1.082787 0.029462 2 6 0 -1.568050 -1.395422 0.621979 3 6 0 -0.532032 -0.448486 0.640612 4 6 0 -0.730635 0.816249 0.052777 5 6 0 -1.962779 1.118042 -0.544283 6 6 0 -2.991442 0.174318 -0.552686 7 1 0 -3.592672 -1.821437 0.014555 8 1 0 -1.413614 -2.378502 1.062618 9 1 0 -2.118424 2.090557 -1.009970 10 1 0 -3.945326 0.413307 -1.019143 11 8 0 1.778403 -1.023614 -1.229430 12 8 0 1.688233 1.334747 -0.103866 13 16 0 2.073024 -0.290421 -0.003814 14 6 0 0.793790 -0.772849 1.225785 15 1 0 0.974085 -0.214733 2.162622 16 6 0 0.358146 1.847819 0.065165 17 1 0 0.256052 2.581485 -0.761597 18 1 0 0.382949 2.388632 1.034887 19 1 0 0.900730 -1.842627 1.475010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395611 0.000000 3 C 2.425877 1.403697 0.000000 4 C 2.803133 2.432435 1.408740 0.000000 5 C 2.420954 2.798835 2.430025 1.402047 0.000000 6 C 1.399588 2.422801 2.803665 2.426913 1.396006 7 H 1.089192 2.156281 3.412397 3.892313 3.407255 8 H 2.155737 1.088329 2.163386 3.419455 3.887098 9 H 3.406568 3.888215 3.418742 2.163157 1.089438 10 H 2.160375 3.408258 3.892049 3.412567 2.156997 11 O 4.741318 3.842486 3.027530 3.365178 4.364923 12 O 5.092924 4.310922 2.943424 2.478770 3.683858 13 S 4.929587 3.856172 2.688232 3.014702 4.308547 14 C 3.793106 2.516041 1.485074 2.495006 3.782497 15 H 4.414740 3.198446 2.153961 2.901800 4.210557 16 C 4.302948 3.812989 2.529145 1.499912 2.508126 17 H 4.831710 4.588836 3.430451 2.180095 2.666852 18 H 4.810838 4.277377 3.006973 2.162637 3.100099 19 H 4.038045 2.650005 2.166254 3.428370 4.587241 6 7 8 9 10 6 C 0.000000 7 H 2.160157 0.000000 8 H 3.408172 2.481340 0.000000 9 H 2.154818 4.304272 4.976431 0.000000 10 H 1.088390 2.487363 4.305519 2.480085 0.000000 11 O 4.964317 5.570679 4.156703 4.993143 5.905085 12 O 4.842251 6.153330 4.976983 3.985337 5.781329 13 S 5.115277 5.868941 4.201667 4.924393 6.143832 14 C 4.288131 4.669867 2.734479 4.656038 5.376419 15 H 4.821790 5.296316 3.404852 4.994328 5.892255 16 C 3.795008 5.392121 4.689972 2.710764 4.664057 17 H 4.047754 5.899221 5.542293 2.437383 4.734860 18 H 4.337060 5.879738 5.094505 3.244558 5.182173 19 H 4.829971 4.724832 2.411103 5.546201 5.898669 11 12 13 14 15 11 O 0.000000 12 O 2.614744 0.000000 13 S 1.458255 1.673094 0.000000 14 C 2.657146 2.647634 1.838775 0.000000 15 H 3.578719 2.836876 2.430399 1.105289 0.000000 16 C 3.455174 1.435599 2.741830 2.899091 3.005466 17 H 3.941213 2.009504 3.481877 3.935786 4.109193 18 H 4.326412 2.027609 3.333553 3.193775 2.898058 19 H 2.958899 3.634380 2.443468 1.103618 1.768681 16 17 18 19 16 C 0.000000 17 H 1.110056 0.000000 18 H 1.110610 1.811256 0.000000 19 H 3.987662 4.999078 4.285482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9507291 0.7967649 0.6656626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7810157009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000420 -0.000205 -0.000437 Rot= 1.000000 0.000257 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770235887119E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132350 0.000066752 0.000189685 2 6 -0.000093075 0.000041651 0.000072249 3 6 -0.000042347 -0.000075896 -0.000087965 4 6 0.000023309 -0.000061130 -0.000137085 5 6 -0.000048595 -0.000073266 -0.000062522 6 6 -0.000077156 0.000047257 0.000108474 7 1 -0.000000575 0.000025072 0.000028930 8 1 -0.000008454 0.000009340 0.000010145 9 1 -0.000002470 -0.000011772 -0.000008860 10 1 -0.000003213 0.000007984 0.000017431 11 8 0.000221445 0.000306006 -0.000080893 12 8 -0.000095284 0.000096888 0.000411917 13 16 0.000155001 -0.000019102 0.000107343 14 6 -0.000029506 -0.000143104 -0.000119581 15 1 -0.000007480 -0.000032023 -0.000016515 16 6 0.000097742 -0.000008931 -0.000278381 17 1 0.000052497 -0.000128762 0.000051196 18 1 -0.000005263 -0.000046603 -0.000178313 19 1 -0.000004229 -0.000000362 -0.000027254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411917 RMS 0.000110816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000091 at pt 114 Maximum DWI gradient std dev = 0.142379806 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 11.15908 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799385 -1.079539 0.038923 2 6 0 -1.573106 -1.394354 0.625882 3 6 0 -0.533142 -0.451298 0.636112 4 6 0 -0.730079 0.812115 0.045394 5 6 0 -1.964256 1.115632 -0.547294 6 6 0 -2.996558 0.176055 -0.547183 7 1 0 -3.602683 -1.815028 0.031418 8 1 0 -1.420120 -2.376321 1.069551 9 1 0 -2.118715 2.087009 -1.015812 10 1 0 -3.951854 0.417028 -1.009709 11 8 0 1.786416 -1.012805 -1.234277 12 8 0 1.692032 1.335113 -0.088932 13 16 0 2.076253 -0.290431 -0.001010 14 6 0 0.792310 -0.780303 1.219699 15 1 0 0.970741 -0.228787 2.161008 16 6 0 0.357613 1.845174 0.050074 17 1 0 0.262778 2.561714 -0.792624 18 1 0 0.368976 2.405542 1.009103 19 1 0 0.897782 -1.851945 1.461857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395489 0.000000 3 C 2.426352 1.403918 0.000000 4 C 2.803645 2.432317 1.408526 0.000000 5 C 2.420717 2.798101 2.429776 1.402353 0.000000 6 C 1.399612 2.422495 2.803958 2.427477 1.395870 7 H 1.089168 2.156278 3.412843 3.892804 3.407069 8 H 2.155508 1.088351 2.163403 3.419237 3.886388 9 H 3.406289 3.887510 3.418465 2.163290 1.089467 10 H 2.160446 3.408035 3.892340 3.413088 2.156948 11 O 4.759734 3.859037 3.032160 3.361643 4.366890 12 O 5.100952 4.315330 2.944206 2.481570 3.691436 13 S 4.939244 3.863866 2.690863 3.015504 4.312905 14 C 3.792631 2.514929 1.485139 2.496489 3.783582 15 H 4.409181 3.191601 2.153249 2.907248 4.213855 16 C 4.303570 3.814941 2.531930 1.500103 2.506024 17 H 4.829807 4.586186 3.428267 2.179251 2.666649 18 H 4.808904 4.284595 3.019019 2.162329 3.087104 19 H 4.036136 2.648307 2.165919 3.428340 4.586334 6 7 8 9 10 6 C 0.000000 7 H 2.160226 0.000000 8 H 3.407875 2.481200 0.000000 9 H 2.154522 4.304038 4.975751 0.000000 10 H 1.088388 2.487557 4.305323 2.479772 0.000000 11 O 4.976176 5.593562 4.177161 4.990654 5.917990 12 O 4.851420 6.162132 4.980192 3.993275 5.791731 13 S 5.123409 5.880115 4.209710 4.927454 6.152727 14 C 4.288591 4.668900 2.732153 4.657581 5.376891 15 H 4.820546 5.288433 3.394024 4.999984 5.890880 16 C 3.793829 5.392715 4.692621 2.706806 4.662001 17 H 4.046589 5.897177 5.539317 2.438579 4.733912 18 H 4.326599 5.877342 5.105951 3.223407 5.167142 19 H 4.828551 4.722467 2.408639 5.545580 5.897105 11 12 13 14 15 11 O 0.000000 12 O 2.614085 0.000000 13 S 1.458348 1.672647 0.000000 14 C 2.657876 2.645184 1.838101 0.000000 15 H 3.578823 2.833420 2.429049 1.105473 0.000000 16 C 3.443702 1.435325 2.741741 2.906908 3.022132 17 H 3.910718 2.010597 3.471322 3.936868 4.124566 18 H 4.327469 2.025333 3.347147 3.220741 2.937465 19 H 2.960231 3.632233 2.442764 1.103712 1.768835 16 17 18 19 16 C 0.000000 17 H 1.110208 0.000000 18 H 1.110800 1.811597 0.000000 19 H 3.994196 4.996629 4.314026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9562318 0.7943760 0.6639335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7038364560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000397 -0.000211 -0.000474 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770801609470E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105045 0.000054911 0.000156642 2 6 -0.000073969 0.000036621 0.000057537 3 6 -0.000034943 -0.000064391 -0.000072709 4 6 0.000023645 -0.000041662 -0.000112304 5 6 -0.000042507 -0.000061286 -0.000045962 6 6 -0.000061164 0.000042943 0.000093085 7 1 0.000001123 0.000021384 0.000023597 8 1 -0.000006444 0.000008019 0.000007974 9 1 -0.000002458 -0.000009728 -0.000006550 10 1 -0.000001564 0.000006977 0.000015233 11 8 0.000179753 0.000267186 -0.000059714 12 8 -0.000134167 0.000101766 0.000359841 13 16 0.000125158 -0.000020368 0.000087302 14 6 -0.000023963 -0.000121753 -0.000100291 15 1 -0.000006510 -0.000028692 -0.000016233 16 6 0.000109749 0.000001806 -0.000247378 17 1 0.000054695 -0.000136095 0.000071401 18 1 0.000002042 -0.000059744 -0.000187468 19 1 -0.000003430 0.000002105 -0.000024004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359841 RMS 0.000098441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.179850506 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 11.42498 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806009 -1.076404 0.047995 2 6 0 -1.577853 -1.393321 0.629572 3 6 0 -0.534154 -0.454012 0.631756 4 6 0 -0.729521 0.808105 0.038270 5 6 0 -1.965772 1.113402 -0.549894 6 6 0 -3.001483 0.177830 -0.541646 7 1 0 -3.612043 -1.808893 0.047445 8 1 0 -1.426182 -2.374242 1.076054 9 1 0 -2.119197 2.083749 -1.020945 10 1 0 -3.958167 0.420775 -1.000251 11 8 0 1.793942 -1.001906 -1.238976 12 8 0 1.695464 1.335397 -0.073736 13 16 0 2.079351 -0.290491 0.001802 14 6 0 0.790913 -0.787707 1.213740 15 1 0 0.967536 -0.242840 2.159466 16 6 0 0.357313 1.842371 0.034330 17 1 0 0.270228 2.540436 -0.824753 18 1 0 0.355319 2.423208 0.981382 19 1 0 0.894897 -1.861165 1.448806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395362 0.000000 3 C 2.426823 1.404141 0.000000 4 C 2.804152 2.432197 1.408309 0.000000 5 C 2.420479 2.797370 2.429529 1.402661 0.000000 6 C 1.399639 2.422186 2.804248 2.428036 1.395729 7 H 1.089143 2.156270 3.413286 3.893289 3.406880 8 H 2.155275 1.088373 2.163422 3.419015 3.885682 9 H 3.406010 3.886807 3.418188 2.163423 1.089496 10 H 2.160516 3.407808 3.892629 3.413605 2.156893 11 O 4.777174 3.874749 3.036422 3.357882 4.368617 12 O 5.108313 4.319161 2.944640 2.484177 3.698738 13 S 4.948387 3.871107 2.693323 3.016291 4.317210 14 C 3.792117 2.513777 1.485214 2.498013 3.784697 15 H 4.403723 3.184837 2.152572 2.912724 4.217146 16 C 4.304189 3.816921 2.534760 1.500310 2.503885 17 H 4.827676 4.583111 3.425663 2.178366 2.666772 18 H 4.807545 4.292647 3.031797 2.162151 3.073738 19 H 4.034207 2.646605 2.165604 3.428316 4.585442 6 7 8 9 10 6 C 0.000000 7 H 2.160297 0.000000 8 H 3.407579 2.481057 0.000000 9 H 2.154224 4.303802 4.975073 0.000000 10 H 1.088386 2.487748 4.305126 2.479459 0.000000 11 O 4.987399 5.615228 4.196650 4.988133 5.930242 12 O 4.860063 6.170160 4.982781 4.001110 5.801595 13 S 5.131231 5.890636 4.217202 4.930602 6.161301 14 C 4.289045 4.667878 2.729755 4.659165 5.377355 15 H 4.819344 5.280691 3.383274 5.005592 5.889545 16 C 3.792618 5.393301 4.695303 2.702771 4.659899 17 H 4.045509 5.894864 5.535786 2.440575 4.733190 18 H 4.316185 5.875618 5.118421 3.201215 5.151968 19 H 4.827129 4.720070 2.406159 5.544978 5.895537 11 12 13 14 15 11 O 0.000000 12 O 2.613517 0.000000 13 S 1.458458 1.672300 0.000000 14 C 2.658527 2.642608 1.837414 0.000000 15 H 3.578902 2.829824 2.427740 1.105655 0.000000 16 C 3.431490 1.435043 2.741455 2.914846 3.039191 17 H 3.878334 2.011826 3.459808 3.937398 4.139858 18 H 4.327936 2.023016 3.360956 3.248646 2.978338 19 H 2.961550 3.630021 2.442083 1.103803 1.768980 16 17 18 19 16 C 0.000000 17 H 1.110361 0.000000 18 H 1.110982 1.811935 0.000000 19 H 4.000740 4.993333 4.343441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9616586 0.7921393 0.6623019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6338079028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000371 -0.000219 -0.000510 Rot= 1.000000 0.000275 -0.000064 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771290235000E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084190 0.000045622 0.000130887 2 6 -0.000059486 0.000032371 0.000046494 3 6 -0.000028799 -0.000055111 -0.000060632 4 6 0.000024535 -0.000024904 -0.000093204 5 6 -0.000036698 -0.000051567 -0.000033503 6 6 -0.000048851 0.000039184 0.000080427 7 1 0.000002092 0.000018251 0.000019462 8 1 -0.000004973 0.000006905 0.000006357 9 1 -0.000002311 -0.000008059 -0.000004829 10 1 -0.000000333 0.000006122 0.000013414 11 8 0.000147206 0.000236609 -0.000043401 12 8 -0.000167883 0.000107602 0.000315340 13 16 0.000102069 -0.000020833 0.000071421 14 6 -0.000019660 -0.000104736 -0.000084948 15 1 -0.000005754 -0.000025908 -0.000015968 16 6 0.000120232 0.000011257 -0.000220929 17 1 0.000056588 -0.000143314 0.000091674 18 1 0.000009007 -0.000073472 -0.000196712 19 1 -0.000002791 0.000003980 -0.000021352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315340 RMS 0.000089988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.221823118 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 11.69087 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812251 -1.073371 0.056698 2 6 0 -1.582319 -1.392321 0.633073 3 6 0 -0.535080 -0.456638 0.627546 4 6 0 -0.728962 0.804215 0.031407 5 6 0 -1.967306 1.111347 -0.552113 6 6 0 -3.006212 0.179644 -0.536096 7 1 0 -3.620807 -1.803014 0.062679 8 1 0 -1.431853 -2.372258 1.082173 9 1 0 -2.119824 2.080769 -1.025421 10 1 0 -3.964251 0.424545 -0.990811 11 8 0 1.801015 -0.990909 -1.243532 12 8 0 1.698496 1.335610 -0.058352 13 16 0 2.082328 -0.290590 0.004621 14 6 0 0.789597 -0.795056 1.207905 15 1 0 0.964460 -0.256882 2.157992 16 6 0 0.357263 1.839366 0.018014 17 1 0 0.278405 2.517661 -0.857735 18 1 0 0.342073 2.441417 0.951805 19 1 0 0.892084 -1.870281 1.435858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395231 0.000000 3 C 2.427289 1.404365 0.000000 4 C 2.804650 2.432075 1.408092 0.000000 5 C 2.420243 2.796647 2.429289 1.402969 0.000000 6 C 1.399668 2.421879 2.804534 2.428584 1.395584 7 H 1.089118 2.156259 3.413724 3.893763 3.406690 8 H 2.155042 1.088397 2.163442 3.418793 3.884985 9 H 3.405736 3.886112 3.417916 2.163555 1.089523 10 H 2.160586 3.407580 3.892914 3.414114 2.156836 11 O 4.793707 3.889695 3.040348 3.353912 4.370102 12 O 5.115004 4.322433 2.944737 2.486562 3.705699 13 S 4.957052 3.877938 2.695632 3.017062 4.321448 14 C 3.791575 2.512597 1.485299 2.499567 3.785835 15 H 4.398368 3.178158 2.151927 2.918214 4.220423 16 C 4.304806 3.818911 2.537606 1.500534 2.501735 17 H 4.825334 4.579602 3.422612 2.177443 2.667272 18 H 4.806736 4.301444 3.045204 2.162100 3.060079 19 H 4.032276 2.644916 2.165307 3.428295 4.584566 6 7 8 9 10 6 C 0.000000 7 H 2.160368 0.000000 8 H 3.407287 2.480913 0.000000 9 H 2.153927 4.303567 4.974405 0.000000 10 H 1.088385 2.487934 4.304929 2.479151 0.000000 11 O 4.998009 5.635766 4.215265 4.985555 5.941858 12 O 4.868140 6.177427 4.984794 4.008747 5.810872 13 S 5.138748 5.900555 4.224207 4.933802 6.169556 14 C 4.289492 4.666818 2.727308 4.660777 5.377811 15 H 4.818185 5.273096 3.372613 5.011141 5.888251 16 C 3.791396 5.393883 4.697994 2.698702 4.657782 17 H 4.044562 5.892304 5.531684 2.443459 4.732755 18 H 4.305866 5.874535 5.131790 3.178116 5.136726 19 H 4.825713 4.717662 2.403696 5.544392 5.893975 11 12 13 14 15 11 O 0.000000 12 O 2.613017 0.000000 13 S 1.458585 1.672070 0.000000 14 C 2.659110 2.639932 1.836718 0.000000 15 H 3.578964 2.826131 2.426473 1.105837 0.000000 16 C 3.418534 1.434750 2.740938 2.922830 3.056542 17 H 3.844119 2.013186 3.447328 3.937293 4.154921 18 H 4.327688 2.020671 3.374834 3.277289 3.020442 19 H 2.962867 3.627768 2.441423 1.103891 1.769116 16 17 18 19 16 C 0.000000 17 H 1.110512 0.000000 18 H 1.111153 1.812263 0.000000 19 H 4.007218 4.989109 4.373507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9670153 0.7900468 0.6607668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5708955795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000346 -0.000229 -0.000543 Rot= 1.000000 0.000284 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771719473500E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069086 0.000038827 0.000111833 2 6 -0.000049124 0.000028982 0.000038596 3 6 -0.000023947 -0.000048010 -0.000051595 4 6 0.000025682 -0.000011063 -0.000079358 5 6 -0.000031649 -0.000043918 -0.000024400 6 6 -0.000039959 0.000036244 0.000070702 7 1 0.000002525 0.000015742 0.000016412 8 1 -0.000003959 0.000006017 0.000005203 9 1 -0.000002096 -0.000006748 -0.000003586 10 1 0.000000507 0.000005449 0.000011996 11 8 0.000123772 0.000213732 -0.000031185 12 8 -0.000195902 0.000113395 0.000278194 13 16 0.000085200 -0.000020609 0.000059695 14 6 -0.000016479 -0.000092060 -0.000073523 15 1 -0.000005208 -0.000023752 -0.000015810 16 6 0.000128631 0.000019031 -0.000199732 17 1 0.000057921 -0.000149566 0.000110940 18 1 0.000015487 -0.000087067 -0.000205030 19 1 -0.000002315 0.000005373 -0.000019352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278194 RMS 0.000084849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.264316014 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 11.95677 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.818165 -1.070414 0.065073 2 6 0 -1.586550 -1.391349 0.636412 3 6 0 -0.535938 -0.459194 0.623470 4 6 0 -0.728409 0.800434 0.024795 5 6 0 -1.968846 1.109468 -0.553983 6 6 0 -3.010763 0.181507 -0.530540 7 1 0 -3.629063 -1.797341 0.077210 8 1 0 -1.437203 -2.370359 1.087956 9 1 0 -2.120555 2.078062 -1.029302 10 1 0 -3.970119 0.428357 -0.981403 11 8 0 1.807741 -0.979821 -1.247943 12 8 0 1.701090 1.335764 -0.042882 13 16 0 2.085205 -0.290707 0.007455 14 6 0 0.788351 -0.802360 1.202168 15 1 0 0.961492 -0.270939 2.156572 16 6 0 0.357467 1.836115 0.001224 17 1 0 0.287278 2.493453 -0.891268 18 1 0 0.329321 2.459915 0.920513 19 1 0 0.889343 -1.879307 1.422965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395099 0.000000 3 C 2.427747 1.404587 0.000000 4 C 2.805133 2.431952 1.407878 0.000000 5 C 2.420012 2.795939 2.429058 1.403271 0.000000 6 C 1.399699 2.421577 2.804816 2.429116 1.395439 7 H 1.089094 2.156245 3.414155 3.894222 3.406502 8 H 2.154809 1.088420 2.163464 3.418571 3.884302 9 H 3.405469 3.885431 3.417650 2.163683 1.089550 10 H 2.160654 3.407353 3.893195 3.414609 2.156778 11 O 4.809493 3.904019 3.044022 3.349810 4.371421 12 O 5.121036 4.325178 2.944519 2.488700 3.712259 13 S 4.965309 3.884428 2.697824 3.017832 4.325625 14 C 3.791015 2.511403 1.485394 2.501143 3.786989 15 H 4.393100 3.171549 2.151311 2.923709 4.223684 16 C 4.305418 3.820889 2.540435 1.500773 2.499601 17 H 4.822812 4.575667 3.419100 2.176490 2.668197 18 H 4.806420 4.310860 3.059103 2.162171 3.046215 19 H 4.030359 2.643258 2.165026 3.428266 4.583704 6 7 8 9 10 6 C 0.000000 7 H 2.160439 0.000000 8 H 3.406999 2.480767 0.000000 9 H 2.153637 4.303337 4.973751 0.000000 10 H 1.088383 2.488114 4.304733 2.478852 0.000000 11 O 5.008126 5.655369 4.233164 4.982967 5.952955 12 O 4.875621 6.183955 4.986284 4.016093 5.819521 13 S 5.145999 5.909963 4.230815 4.937038 6.177527 14 C 4.289934 4.665732 2.724840 4.662405 5.378260 15 H 4.817062 5.265628 3.362030 5.016633 5.886993 16 C 3.790181 5.394460 4.700666 2.694646 4.655678 17 H 4.043796 5.889532 5.527010 2.447297 4.732671 18 H 4.295679 5.874027 5.145891 3.154281 5.121494 19 H 4.824309 4.715269 2.401287 5.543813 5.892424 11 12 13 14 15 11 O 0.000000 12 O 2.612562 0.000000 13 S 1.458729 1.671970 0.000000 14 C 2.659641 2.637198 1.836017 0.000000 15 H 3.579019 2.822427 2.425247 1.106017 0.000000 16 C 3.404881 1.434441 2.740163 2.930782 3.074093 17 H 3.808236 2.014664 3.433918 3.936488 4.169623 18 H 4.326629 2.018315 3.388617 3.306430 3.063502 19 H 2.964166 3.625509 2.440779 1.103977 1.769247 16 17 18 19 16 C 0.000000 17 H 1.110658 0.000000 18 H 1.111310 1.812579 0.000000 19 H 4.013552 4.983893 4.403968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9723186 0.7880803 0.6593180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5145092017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000321 -0.000240 -0.000570 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772105738986E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058795 0.000034251 0.000098602 2 6 -0.000042209 0.000026422 0.000033156 3 6 -0.000020310 -0.000042923 -0.000045323 4 6 0.000026793 -0.000000146 -0.000070181 5 6 -0.000027659 -0.000038037 -0.000017784 6 6 -0.000034091 0.000034301 0.000063951 7 1 0.000002605 0.000013842 0.000014285 8 1 -0.000003310 0.000005333 0.000004410 9 1 -0.000001876 -0.000005742 -0.000002698 10 1 0.000001024 0.000004974 0.000010997 11 8 0.000108622 0.000197768 -0.000022292 12 8 -0.000218001 0.000118331 0.000248117 13 16 0.000073742 -0.000019860 0.000052037 14 6 -0.000014243 -0.000083430 -0.000065709 15 1 -0.000004861 -0.000022258 -0.000015842 16 6 0.000134682 0.000024820 -0.000184304 17 1 0.000058537 -0.000154231 0.000128234 18 1 0.000021342 -0.000099833 -0.000211663 19 1 -0.000001992 0.000006418 -0.000017995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248117 RMS 0.000082159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 27 Maximum DWI gradient std dev = 0.302647175 at pt 180 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 12.22267 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001391 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556969 -1.162397 -0.211493 2 6 0 -1.470631 -1.393436 0.560728 3 6 0 -0.531410 -0.326173 0.904165 4 6 0 -0.805641 1.011772 0.374915 5 6 0 -1.979405 1.183490 -0.479319 6 6 0 -2.819977 0.159051 -0.748302 7 1 0 -3.261592 -1.956790 -0.457837 8 1 0 -1.257585 -2.385297 0.958498 9 1 0 -2.152998 2.181603 -0.882659 10 1 0 -3.702457 0.287340 -1.371417 11 8 0 1.776841 -1.375097 -1.140573 12 8 0 1.741708 1.136266 -0.436013 13 16 0 2.028493 -0.271306 -0.276328 14 6 0 0.625236 -0.611476 1.579876 15 1 0 1.205215 0.140095 2.102556 16 6 0 0.071417 2.039884 0.556675 17 1 0 -0.005377 2.971920 0.010473 18 1 0 0.847788 2.051080 1.313839 19 1 0 0.859999 -1.617351 1.903742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352714 0.000000 3 C 2.459035 1.462578 0.000000 4 C 2.852724 2.502351 1.464720 0.000000 5 C 2.430740 2.825083 2.507947 1.461822 0.000000 6 C 1.450366 2.438137 2.864198 2.458923 1.352180 7 H 1.090063 2.135974 3.459458 3.941767 3.392024 8 H 2.133721 1.089678 2.184096 3.476334 3.914663 9 H 3.434530 3.915341 3.480119 2.182972 1.090435 10 H 2.181582 3.396945 3.950976 3.459194 2.137249 11 O 4.437381 3.666175 3.257181 3.829238 4.592713 12 O 4.879845 4.208563 3.016931 2.676208 3.721664 13 S 4.671692 3.768780 2.819518 3.178478 4.268592 14 C 3.693094 2.458207 1.369604 2.476747 3.774433 15 H 4.604925 3.448057 2.160882 2.790717 4.230432 16 C 4.213443 3.763724 2.466247 1.363555 2.452053 17 H 4.863381 4.637465 3.457284 2.148354 2.708351 18 H 4.923966 4.219826 2.778732 2.166926 3.458489 19 H 4.044363 2.699196 2.145301 3.467558 4.646063 6 7 8 9 10 6 C 0.000000 7 H 2.180866 0.000000 8 H 3.439178 2.491118 0.000000 9 H 2.133924 4.305317 5.004818 0.000000 10 H 1.087888 2.462744 4.306842 2.495585 0.000000 11 O 4.861916 5.117646 3.825487 5.306625 5.730593 12 O 4.675622 5.882217 4.831337 4.057210 5.588791 13 S 4.890361 5.555069 4.097811 4.885618 5.861322 14 C 4.228903 4.590160 2.660369 4.645854 5.314784 15 H 4.932537 5.559217 3.708349 4.935266 6.014600 16 C 3.687907 5.302036 4.637881 2.653260 4.585965 17 H 4.050920 5.925744 5.582701 2.456535 4.773364 18 H 4.613535 6.007400 4.923444 3.721069 5.570109 19 H 4.871465 4.762329 2.442823 5.592337 5.930474 11 12 13 14 15 11 O 0.000000 12 O 2.608560 0.000000 13 S 1.424290 1.445339 0.000000 14 C 3.051255 2.892217 2.351668 0.000000 15 H 3.624976 2.779300 2.550711 1.083711 0.000000 16 C 4.177466 2.142854 3.140962 2.895405 2.698971 17 H 4.837124 2.573185 3.838932 3.962503 3.723113 18 H 4.315781 2.167477 3.052240 2.685053 2.098020 19 H 3.188596 3.719445 2.816012 1.082491 1.802032 16 17 18 19 16 C 0.000000 17 H 1.083016 0.000000 18 H 1.084516 1.809585 0.000000 19 H 3.976408 5.039321 3.715578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6486942 0.8074015 0.6868427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7009636938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= 0.012956 0.005893 0.008304 Rot= 0.999984 -0.005552 -0.000726 0.000337 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553207056277E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053635 -0.000010225 -0.000111266 2 6 0.000064535 -0.000032200 0.000017173 3 6 -0.000355486 0.000125364 0.000088100 4 6 -0.000481753 -0.000026290 0.000161902 5 6 -0.000109449 0.000094760 0.000053820 6 6 -0.000067524 -0.000152876 -0.000079709 7 1 0.000005155 -0.000005053 -0.000013127 8 1 0.000004060 -0.000008752 -0.000014521 9 1 -0.000019804 -0.000001423 -0.000011672 10 1 0.000004280 -0.000016052 -0.000018236 11 8 0.000205082 -0.000365128 -0.000116261 12 8 0.001648537 -0.000047990 -0.000840224 13 16 0.001123987 -0.000598070 -0.001507360 14 6 -0.000607795 0.000097285 0.001199016 15 1 -0.000070596 -0.000059129 -0.000010646 16 6 -0.000816642 0.000821158 0.000931350 17 1 -0.000229471 0.000109226 0.000236332 18 1 -0.000154032 0.000056428 -0.000101224 19 1 -0.000089447 0.000018967 0.000136553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648537 RMS 0.000462940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005113 at pt 13 Maximum DWI gradient std dev = 0.104246807 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 0.26584 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556624 -1.163645 -0.212165 2 6 0 -1.471261 -1.394214 0.559964 3 6 0 -0.532429 -0.325855 0.907303 4 6 0 -0.808268 1.015276 0.377464 5 6 0 -1.982489 1.183848 -0.479448 6 6 0 -2.820440 0.158788 -0.749441 7 1 0 -3.260896 -1.957879 -0.459810 8 1 0 -1.257214 -2.386163 0.957141 9 1 0 -2.156322 2.181753 -0.883315 10 1 0 -3.702221 0.285122 -1.374059 11 8 0 1.778784 -1.378510 -1.141732 12 8 0 1.757851 1.132451 -0.443423 13 16 0 2.033582 -0.272549 -0.283554 14 6 0 0.613946 -0.610182 1.593755 15 1 0 1.204716 0.142689 2.101592 16 6 0 0.055666 2.048268 0.568311 17 1 0 -0.030618 2.986214 0.034146 18 1 0 0.847951 2.052284 1.308232 19 1 0 0.850108 -1.614988 1.919177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351798 0.000000 3 C 2.460176 1.464050 0.000000 4 C 2.855189 2.505695 1.468144 0.000000 5 C 2.431418 2.826330 2.510968 1.463390 0.000000 6 C 1.451583 2.438574 2.866125 2.460147 1.351224 7 H 1.090016 2.135521 3.460785 3.944117 3.391926 8 H 2.133142 1.089737 2.184643 3.479563 3.915966 9 H 3.435458 3.916619 3.483022 2.183457 1.090477 10 H 2.182044 3.396733 3.952909 3.460624 2.136706 11 O 4.439146 3.668625 3.263178 3.838099 4.599073 12 O 4.892875 4.221136 3.032573 2.696767 3.740867 13 S 4.676445 3.775392 2.829381 3.189287 4.276482 14 C 3.690553 2.455915 1.366101 2.478743 3.776002 15 H 4.605176 3.449571 2.159521 2.790363 4.231318 16 C 4.213025 3.765934 2.469257 1.360102 2.449305 17 H 4.864432 4.641130 3.461794 2.146440 2.705938 18 H 4.923914 4.221019 2.778801 2.164434 3.458522 19 H 4.043779 2.699065 2.144099 3.470645 4.648709 6 7 8 9 10 6 C 0.000000 7 H 2.181323 0.000000 8 H 3.439895 2.491168 0.000000 9 H 2.133392 4.305345 5.006149 0.000000 10 H 1.087955 2.462047 4.306776 2.495564 0.000000 11 O 4.865186 5.118502 3.825952 5.312937 5.732631 12 O 4.690673 5.893915 4.840748 4.076185 5.603252 13 S 4.895368 5.559038 4.103173 4.892709 5.865120 14 C 4.228107 4.587790 2.657184 4.648135 5.314017 15 H 4.932598 5.560112 3.710250 4.935992 6.014853 16 C 3.684914 5.301493 4.641015 2.649137 4.582924 17 H 4.048636 5.926445 5.587387 2.451022 4.770703 18 H 4.612639 6.007496 4.924915 3.720927 5.569704 19 H 4.872446 4.762090 2.441521 5.595340 5.931232 11 12 13 14 15 11 O 0.000000 12 O 2.606338 0.000000 13 S 1.422863 1.440699 0.000000 14 C 3.070841 2.914684 2.377742 0.000000 15 H 3.628050 2.786160 2.558977 1.083384 0.000000 16 C 4.199545 2.181687 3.166073 2.903543 2.702313 17 H 4.869028 2.619757 3.870580 3.972644 3.726394 18 H 4.317304 2.177683 3.056853 2.687937 2.098393 19 H 3.207417 3.735546 2.838095 1.082270 1.802346 16 17 18 19 16 C 0.000000 17 H 1.082830 0.000000 18 H 1.084073 1.807596 0.000000 19 H 3.984397 5.049760 3.717814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395913 0.8037837 0.6845282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3087342972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000393 0.000185 0.000277 Rot= 1.000000 -0.000034 0.000032 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584767267475E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010297 -0.000095206 -0.000141503 2 6 0.000000440 -0.000063272 -0.000036377 3 6 -0.000343652 0.000138151 0.000268237 4 6 -0.000530727 0.000216732 0.000313437 5 6 -0.000305499 0.000087601 0.000048302 6 6 -0.000084651 -0.000130065 -0.000136424 7 1 0.000008777 -0.000010879 -0.000022662 8 1 0.000003698 -0.000008991 -0.000014549 9 1 -0.000035778 0.000000309 -0.000007779 10 1 0.000005448 -0.000024737 -0.000028395 11 8 0.000328322 -0.000591159 -0.000198256 12 8 0.002645716 -0.000394895 -0.001229763 13 16 0.001760760 -0.000637471 -0.002434357 14 6 -0.001191093 0.000186933 0.001777959 15 1 -0.000063589 -0.000023309 0.000003271 16 6 -0.001663004 0.001155883 0.001447294 17 1 -0.000286837 0.000109436 0.000300668 18 1 -0.000112759 0.000059439 -0.000099902 19 1 -0.000125276 0.000025498 0.000190799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645716 RMS 0.000731462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001801 at pt 14 Maximum DWI gradient std dev = 0.040506348 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 0.53167 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556287 -1.164887 -0.213044 2 6 0 -1.471892 -1.394825 0.559285 3 6 0 -0.533844 -0.325269 0.910432 4 6 0 -0.811321 1.018614 0.380234 5 6 0 -1.985745 1.184219 -0.479283 6 6 0 -2.820986 0.158358 -0.750636 7 1 0 -3.259942 -1.959159 -0.462119 8 1 0 -1.256802 -2.386847 0.955859 9 1 0 -2.159967 2.181909 -0.883610 10 1 0 -3.701904 0.282803 -1.376953 11 8 0 1.780793 -1.382199 -1.143021 12 8 0 1.774077 1.129046 -0.450570 13 16 0 2.038902 -0.273981 -0.290985 14 6 0 0.602775 -0.608518 1.607581 15 1 0 1.203128 0.145374 2.101851 16 6 0 0.040329 2.056414 0.579819 17 1 0 -0.055895 2.999896 0.057627 18 1 0 0.846852 2.054525 1.303670 19 1 0 0.839470 -1.612225 1.935351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351027 0.000000 3 C 2.461185 1.465329 0.000000 4 C 2.857370 2.508605 1.471097 0.000000 5 C 2.432016 2.827391 2.513539 1.464741 0.000000 6 C 1.452601 2.438919 2.867762 2.461232 1.350426 7 H 1.089971 2.135149 3.461951 3.946193 3.391858 8 H 2.132646 1.089790 2.185139 3.482378 3.917078 9 H 3.436244 3.917706 3.485514 2.183897 1.090513 10 H 2.182414 3.396528 3.954553 3.461877 2.136250 11 O 4.440985 3.671235 3.269757 3.847501 4.605850 12 O 4.906180 4.233916 3.048583 2.717851 3.760336 13 S 4.681405 3.782186 2.839905 3.200798 4.284809 14 C 3.688346 2.453864 1.363140 2.480646 3.777479 15 H 4.605293 3.450718 2.158253 2.790075 4.232064 16 C 4.212817 3.768061 2.472124 1.357266 2.446915 17 H 4.865248 4.644381 3.465896 2.144813 2.703567 18 H 4.924063 4.222405 2.779277 2.162264 3.458318 19 H 4.043127 2.698743 2.143060 3.473444 4.651064 6 7 8 9 10 6 C 0.000000 7 H 2.181697 0.000000 8 H 3.440474 2.491215 0.000000 9 H 2.132929 4.305351 5.007283 0.000000 10 H 1.088015 2.461431 4.306688 2.495508 0.000000 11 O 4.868639 5.119133 3.826434 5.319751 5.734712 12 O 4.706047 5.905802 4.850338 4.095454 5.617889 13 S 4.900684 5.562991 4.108588 4.900316 5.869088 14 C 4.227461 4.585682 2.654284 4.650297 5.313394 15 H 4.932580 5.560755 3.711697 4.936685 6.015007 16 C 3.682370 5.301156 4.643977 2.645501 4.580279 17 H 4.046400 5.926911 5.591600 2.445843 4.768018 18 H 4.611796 6.007782 4.926675 3.720401 5.569195 19 H 4.873236 4.761660 2.440041 5.598090 5.931827 11 12 13 14 15 11 O 0.000000 12 O 2.604973 0.000000 13 S 1.421525 1.436692 0.000000 14 C 3.090650 2.937187 2.403941 0.000000 15 H 3.632681 2.794360 2.569055 1.083088 0.000000 16 C 4.221546 2.219818 3.191134 2.911101 2.705690 17 H 4.900789 2.665921 3.902303 3.982067 3.729918 18 H 4.320835 2.189433 3.063633 2.691419 2.099735 19 H 3.227286 3.752423 2.861138 1.082074 1.802533 16 17 18 19 16 C 0.000000 17 H 1.082636 0.000000 18 H 1.083718 1.805907 0.000000 19 H 3.991868 5.059564 3.720771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304656 0.8000624 0.6821371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9089919243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627288086451E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008036 -0.000140653 -0.000187940 2 6 -0.000031860 -0.000058038 -0.000052894 3 6 -0.000399371 0.000182536 0.000370696 4 6 -0.000631121 0.000319985 0.000414178 5 6 -0.000442097 0.000090637 0.000093230 6 6 -0.000110595 -0.000148790 -0.000176271 7 1 0.000014591 -0.000016751 -0.000032442 8 1 0.000006137 -0.000007967 -0.000017451 9 1 -0.000049056 0.000001028 -0.000002174 10 1 0.000006793 -0.000030968 -0.000037268 11 8 0.000409906 -0.000772205 -0.000264714 12 8 0.003218579 -0.000468824 -0.001408001 13 16 0.002184744 -0.000766051 -0.002999896 14 6 -0.001489343 0.000302639 0.002083329 15 1 -0.000070913 -0.000003564 0.000018713 16 6 -0.002028091 0.001285489 0.001704673 17 1 -0.000332854 0.000126485 0.000346625 18 1 -0.000110631 0.000064946 -0.000082023 19 1 -0.000152852 0.000040066 0.000229631 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218579 RMS 0.000886342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001231 at pt 14 Maximum DWI gradient std dev = 0.022707026 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 0.79754 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555937 -1.166162 -0.214179 2 6 0 -1.472529 -1.395256 0.558681 3 6 0 -0.535710 -0.324371 0.913579 4 6 0 -0.814866 1.021814 0.383204 5 6 0 -1.989310 1.184623 -0.478745 6 6 0 -2.821667 0.157739 -0.751889 7 1 0 -3.258623 -1.960713 -0.464904 8 1 0 -1.256253 -2.387351 0.954550 9 1 0 -2.164141 2.182111 -0.883383 10 1 0 -3.701560 0.280337 -1.380103 11 8 0 1.782892 -1.386204 -1.144436 12 8 0 1.790477 1.126068 -0.457415 13 16 0 2.044440 -0.275623 -0.298613 14 6 0 0.591750 -0.606282 1.621236 15 1 0 1.200480 0.148481 2.103137 16 6 0 0.025528 2.064156 0.591185 17 1 0 -0.081081 3.013048 0.081282 18 1 0 0.844530 2.057318 1.300381 19 1 0 0.828244 -1.608775 1.952241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350396 0.000000 3 C 2.462066 1.466417 0.000000 4 C 2.859271 2.511083 1.473581 0.000000 5 C 2.432540 2.828266 2.515668 1.465872 0.000000 6 C 1.453430 2.439172 2.869114 2.462176 1.349784 7 H 1.089928 2.134853 3.462959 3.948000 3.391826 8 H 2.132231 1.089835 2.185576 3.484776 3.917997 9 H 3.436898 3.918600 3.487594 2.184278 1.090541 10 H 2.182703 3.396332 3.955915 3.462952 2.135879 11 O 4.442886 3.674024 3.277015 3.857535 4.613220 12 O 4.919837 4.246968 3.065052 2.739584 3.780300 13 S 4.686540 3.789142 2.851132 3.213074 4.293705 14 C 3.686482 2.452092 1.360668 2.482335 3.778773 15 H 4.605313 3.451586 2.157079 2.789713 4.232548 16 C 4.212781 3.769982 2.474669 1.354989 2.444975 17 H 4.866005 4.647277 3.469549 2.143504 2.701500 18 H 4.924215 4.223642 2.779770 2.160343 3.457967 19 H 4.042519 2.698362 2.142167 3.475873 4.653104 6 7 8 9 10 6 C 0.000000 7 H 2.182001 0.000000 8 H 3.440921 2.491256 0.000000 9 H 2.132536 4.305346 5.008217 0.000000 10 H 1.088069 2.460912 4.306587 2.495422 0.000000 11 O 4.872352 5.119443 3.826805 5.327296 5.736907 12 O 4.721890 5.917912 4.860074 4.115298 5.632857 13 S 4.906348 5.566835 4.113925 4.908621 5.873263 14 C 4.226921 4.583867 2.651753 4.652223 5.312875 15 H 4.932436 5.561217 3.712847 4.937167 6.015010 16 C 3.680325 5.300995 4.646602 2.642521 4.578119 17 H 4.044474 5.927342 5.595349 2.441347 4.765629 18 H 4.610989 6.008051 4.928283 3.719745 5.568626 19 H 4.873884 4.761190 2.438584 5.600531 5.932317 11 12 13 14 15 11 O 0.000000 12 O 2.604528 0.000000 13 S 1.420287 1.433336 0.000000 14 C 3.110633 2.959522 2.430115 0.000000 15 H 3.638845 2.803604 2.580801 1.082796 0.000000 16 C 4.243311 2.257125 3.215946 2.917678 2.708564 17 H 4.932565 2.711755 3.934147 3.990452 3.733100 18 H 4.326141 2.202700 3.072325 2.694737 2.101137 19 H 3.248123 3.769841 2.884922 1.081891 1.802576 16 17 18 19 16 C 0.000000 17 H 1.082480 0.000000 18 H 1.083407 1.804544 0.000000 19 H 3.998406 5.068393 3.723631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214023 0.7962305 0.6796620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5029456197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000034 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675379780716E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025738 -0.000170382 -0.000232643 2 6 -0.000053057 -0.000038858 -0.000056707 3 6 -0.000450498 0.000225607 0.000432841 4 6 -0.000710639 0.000375013 0.000482035 5 6 -0.000545893 0.000091929 0.000148513 6 6 -0.000134189 -0.000166001 -0.000199414 7 1 0.000020842 -0.000021690 -0.000041093 8 1 0.000008340 -0.000005557 -0.000018449 9 1 -0.000060154 0.000002073 0.000005906 10 1 0.000007305 -0.000034728 -0.000042721 11 8 0.000458413 -0.000884692 -0.000311514 12 8 0.003499075 -0.000481630 -0.001438822 13 16 0.002419046 -0.000854835 -0.003290093 14 6 -0.001620809 0.000414053 0.002182398 15 1 -0.000078472 0.000013573 0.000033400 16 6 -0.002162632 0.001291513 0.001794865 17 1 -0.000345284 0.000122639 0.000362714 18 1 -0.000110203 0.000068482 -0.000058842 19 1 -0.000166931 0.000053492 0.000247628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499075 RMS 0.000958713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.015941715 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 1.06342 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555537 -1.167485 -0.215581 2 6 0 -1.473177 -1.395516 0.558148 3 6 0 -0.537999 -0.323172 0.916791 4 6 0 -0.818899 1.024927 0.386387 5 6 0 -1.993226 1.185069 -0.477832 6 6 0 -2.822489 0.156958 -0.753192 7 1 0 -3.256901 -1.962547 -0.468202 8 1 0 -1.255577 -2.387670 0.953250 9 1 0 -2.168916 2.182393 -0.882558 10 1 0 -3.701230 0.277734 -1.383451 11 8 0 1.785083 -1.390457 -1.145981 12 8 0 1.807075 1.123386 -0.463946 13 16 0 2.050171 -0.277455 -0.306396 14 6 0 0.580878 -0.603466 1.634642 15 1 0 1.196894 0.152089 2.105282 16 6 0 0.011201 2.071486 0.602381 17 1 0 -0.105804 3.025481 0.104726 18 1 0 0.841111 2.060509 1.298312 19 1 0 0.816672 -1.604646 1.969536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349873 0.000000 3 C 2.462842 1.467346 0.000000 4 C 2.860935 2.513191 1.475671 0.000000 5 C 2.432998 2.828980 2.517429 1.466821 0.000000 6 C 1.454111 2.439350 2.870237 2.463003 1.349263 7 H 1.089886 2.134617 3.463839 3.949579 3.391821 8 H 2.131880 1.089873 2.185955 3.486810 3.918748 9 H 3.437444 3.919327 3.489327 2.184604 1.090562 10 H 2.182932 3.396144 3.957049 3.463880 2.135576 11 O 4.444811 3.677002 3.284941 3.868198 4.621188 12 O 4.933778 4.260235 3.081937 2.761974 3.800827 13 S 4.691796 3.796245 2.863023 3.226098 4.303188 14 C 3.684907 2.450576 1.358587 2.483783 3.779869 15 H 4.605260 3.452243 2.155977 2.789241 4.232776 16 C 4.212854 3.771662 2.476865 1.353146 2.443424 17 H 4.866699 4.649787 3.472711 2.142441 2.699788 18 H 4.924331 4.224675 2.780186 2.158627 3.457535 19 H 4.041985 2.697992 2.141397 3.477946 4.654852 6 7 8 9 10 6 C 0.000000 7 H 2.182254 0.000000 8 H 3.441262 2.491295 0.000000 9 H 2.132202 4.305338 5.008977 0.000000 10 H 1.088118 2.460481 4.306480 2.495318 0.000000 11 O 4.876319 5.119401 3.827116 5.335612 5.739241 12 O 4.738197 5.930164 4.869887 4.135847 5.648190 13 S 4.912347 5.570523 4.119185 4.917673 5.877661 14 C 4.226451 4.582313 2.649575 4.653887 5.312424 15 H 4.932173 5.561545 3.713781 4.937408 6.014871 16 C 3.678694 5.300948 4.648861 2.640123 4.576377 17 H 4.042873 5.927738 5.598587 2.437613 4.763600 18 H 4.610220 6.008265 4.929652 3.719046 5.568034 19 H 4.874421 4.760741 2.437249 5.602664 5.932733 11 12 13 14 15 11 O 0.000000 12 O 2.604816 0.000000 13 S 1.419136 1.430480 0.000000 14 C 3.130707 2.981551 2.456162 0.000000 15 H 3.646386 2.813658 2.593990 1.082516 0.000000 16 C 4.264795 2.293711 3.240494 2.923262 2.710842 17 H 4.963893 2.756893 3.965683 3.997678 3.735724 18 H 4.332992 2.217395 3.082692 2.697703 2.102344 19 H 3.269578 3.787465 2.909093 1.081719 1.802530 16 17 18 19 16 C 0.000000 17 H 1.082339 0.000000 18 H 1.083139 1.803460 0.000000 19 H 4.003979 5.076078 3.726192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124718 0.7922999 0.6771109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0932928237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725402138886E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043934 -0.000188634 -0.000272832 2 6 -0.000065515 -0.000014694 -0.000052510 3 6 -0.000494786 0.000263695 0.000468110 4 6 -0.000771226 0.000397227 0.000524685 5 6 -0.000623073 0.000093420 0.000204423 6 6 -0.000154803 -0.000179247 -0.000209253 7 1 0.000027047 -0.000025573 -0.000048505 8 1 0.000010136 -0.000002713 -0.000018131 9 1 -0.000069399 0.000003386 0.000014965 10 1 0.000006951 -0.000036629 -0.000045198 11 8 0.000482594 -0.000938488 -0.000344057 12 8 0.003583332 -0.000465677 -0.001381805 13 16 0.002516760 -0.000913041 -0.003379167 14 6 -0.001639266 0.000509604 0.002146871 15 1 -0.000084654 0.000027936 0.000045381 16 6 -0.002151626 0.001224335 0.001776949 17 1 -0.000335689 0.000111402 0.000355282 18 1 -0.000110674 0.000069286 -0.000034974 19 1 -0.000170043 0.000064404 0.000249766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583332 RMS 0.000975434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002810515 Current lowest Hessian eigenvalue = 0.0000098378 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012481062 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 1.32930 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555054 -1.168871 -0.217262 2 6 0 -1.473837 -1.395616 0.557687 3 6 0 -0.540700 -0.321679 0.920109 4 6 0 -0.823423 1.027994 0.389794 5 6 0 -1.997535 1.185569 -0.476540 6 6 0 -2.823460 0.156035 -0.754531 7 1 0 -3.254732 -1.964668 -0.472057 8 1 0 -1.254782 -2.387807 0.951983 9 1 0 -2.174364 2.182789 -0.881069 10 1 0 -3.700961 0.274997 -1.386937 11 8 0 1.787367 -1.394896 -1.147669 12 8 0 1.823895 1.120899 -0.470160 13 16 0 2.056082 -0.279470 -0.314290 14 6 0 0.570172 -0.600076 1.647732 15 1 0 1.192469 0.156255 2.108147 16 6 0 -0.002701 2.078410 0.613369 17 1 0 -0.129779 3.037097 0.127624 18 1 0 0.836693 2.063975 1.297405 19 1 0 0.804979 -1.599857 1.986950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349440 0.000000 3 C 2.463528 1.468140 0.000000 4 C 2.862390 2.514978 1.477424 0.000000 5 C 2.433401 2.829559 2.518888 1.467619 0.000000 6 C 1.454673 2.439471 2.871171 2.463725 1.348841 7 H 1.089846 2.134428 3.464609 3.950959 3.391837 8 H 2.131583 1.089907 2.186279 3.488527 3.919359 9 H 3.437904 3.919915 3.490768 2.184876 1.090577 10 H 2.183116 3.395967 3.957996 3.464679 2.135327 11 O 4.446724 3.680175 3.293539 3.879486 4.629762 12 O 4.947948 4.273681 3.099224 2.785039 3.821983 13 S 4.697129 3.803479 2.875552 3.239868 4.313291 14 C 3.683580 2.449297 1.356825 2.484980 3.780764 15 H 4.605151 3.452741 2.154931 2.788635 4.232756 16 C 4.212990 3.773089 2.478701 1.351645 2.442218 17 H 4.867347 4.651924 3.475380 2.141581 2.698460 18 H 4.924373 4.225459 2.780451 2.157081 3.457069 19 H 4.041549 2.697686 2.140733 3.479684 4.656336 6 7 8 9 10 6 C 0.000000 7 H 2.182468 0.000000 8 H 3.441521 2.491333 0.000000 9 H 2.131917 4.305332 5.009596 0.000000 10 H 1.088162 2.460127 4.306375 2.495209 0.000000 11 O 4.880540 5.118970 3.827412 5.344737 5.741736 12 O 4.754970 5.942490 4.879730 4.157226 5.663926 13 S 4.918679 5.574005 4.124361 4.927538 5.882308 14 C 4.226027 4.580994 2.647736 4.655281 5.312019 15 H 4.931796 5.561777 3.714566 4.937390 6.014597 16 C 3.677412 5.300975 4.650748 2.638249 4.575002 17 H 4.041614 5.928120 5.601320 2.434674 4.761978 18 H 4.609490 6.008387 4.930714 3.718377 5.567444 19 H 4.874878 4.760363 2.436111 5.604500 5.933101 11 12 13 14 15 11 O 0.000000 12 O 2.605682 0.000000 13 S 1.418064 1.428020 0.000000 14 C 3.150804 3.003172 2.481984 0.000000 15 H 3.655176 2.824342 2.608426 1.082253 0.000000 16 C 4.285960 2.329660 3.264772 2.927862 2.712467 17 H 4.994436 2.801071 3.996610 4.003709 3.737655 18 H 4.341193 2.233437 3.094544 2.700172 2.103159 19 H 3.291342 3.805009 2.933324 1.081557 1.802434 16 17 18 19 16 C 0.000000 17 H 1.082210 0.000000 18 H 1.082911 1.802615 0.000000 19 H 4.008581 5.082540 3.728290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037246 0.7882798 0.6744873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6818560394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774989903857E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062942 -0.000198808 -0.000306072 2 6 -0.000071927 0.000008891 -0.000044328 3 6 -0.000528331 0.000293517 0.000485766 4 6 -0.000812390 0.000400200 0.000547801 5 6 -0.000678841 0.000095135 0.000254661 6 6 -0.000171741 -0.000186529 -0.000208444 7 1 0.000032857 -0.000028315 -0.000054545 8 1 0.000011465 0.000000084 -0.000016957 9 1 -0.000076897 0.000004796 0.000023970 10 1 0.000005854 -0.000037116 -0.000045183 11 8 0.000488564 -0.000943976 -0.000366745 12 8 0.003538445 -0.000443059 -0.001276821 13 16 0.002518151 -0.000944494 -0.003323321 14 6 -0.001585850 0.000582805 0.002027575 15 1 -0.000088401 0.000039562 0.000053828 16 6 -0.002056655 0.001120202 0.001689919 17 1 -0.000312482 0.000097309 0.000331950 18 1 -0.000110054 0.000067650 -0.000013243 19 1 -0.000164712 0.000072146 0.000240189 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538445 RMS 0.000955641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010576005 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 1.59519 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554457 -1.170327 -0.219231 2 6 0 -1.474508 -1.395568 0.557294 3 6 0 -0.543801 -0.319903 0.923565 4 6 0 -0.828440 1.031049 0.393431 5 6 0 -2.002274 1.186135 -0.474865 6 6 0 -2.824591 0.154988 -0.755890 7 1 0 -3.252081 -1.967077 -0.476507 8 1 0 -1.253871 -2.387767 0.950766 9 1 0 -2.180552 2.183321 -0.878864 10 1 0 -3.700794 0.272133 -1.390499 11 8 0 1.789740 -1.399455 -1.149519 12 8 0 1.840953 1.118520 -0.476062 13 16 0 2.062163 -0.281665 -0.322240 14 6 0 0.559652 -0.596134 1.660448 15 1 0 1.187301 0.161004 2.111609 16 6 0 -0.016223 2.084953 0.624101 17 1 0 -0.152815 3.047861 0.149692 18 1 0 0.831375 2.067632 1.297567 19 1 0 0.793366 -1.594451 2.004217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349080 0.000000 3 C 2.464131 1.468817 0.000000 4 C 2.863660 2.516491 1.478895 0.000000 5 C 2.433756 2.830032 2.520098 1.468290 0.000000 6 C 1.455141 2.439550 2.871949 2.464354 1.348497 7 H 1.089808 2.134276 3.465280 3.952163 3.391868 8 H 2.131332 1.089936 2.186551 3.489974 3.919861 9 H 3.438296 3.920395 3.491967 2.185103 1.090587 10 H 2.183266 3.395803 3.958788 3.465368 2.135125 11 O 4.448593 3.683550 3.302806 3.891389 4.638944 12 O 4.962299 4.287277 3.116900 2.808795 3.843822 13 S 4.702500 3.810826 2.888692 3.254379 4.324046 14 C 3.682467 2.448234 1.355326 2.485932 3.781469 15 H 4.604998 3.453120 2.153935 2.787889 4.232508 16 C 4.213157 3.774266 2.480191 1.350414 2.441310 17 H 4.867967 4.653716 3.477582 2.140889 2.697516 18 H 4.924319 4.225974 2.780523 2.155679 3.456605 19 H 4.041228 2.697479 2.140164 3.481112 4.657586 6 7 8 9 10 6 C 0.000000 7 H 2.182651 0.000000 8 H 3.441721 2.491371 0.000000 9 H 2.131677 4.305331 5.010104 0.000000 10 H 1.088202 2.459835 4.306277 2.495104 0.000000 11 O 4.885007 5.118115 3.827731 5.354695 5.744410 12 O 4.772211 5.954823 4.889563 4.179540 5.680099 13 S 4.925351 5.577239 4.129442 4.938281 5.887236 14 C 4.225633 4.579888 2.646217 4.656415 5.311645 15 H 4.931315 5.561941 3.715254 4.937118 6.014198 16 C 3.676421 5.301044 4.652280 2.636835 4.573947 17 H 4.040691 5.928506 5.603579 2.432504 4.760778 18 H 4.608794 6.008397 4.931441 3.717788 5.566873 19 H 4.875279 4.760093 2.435219 5.606061 5.933440 11 12 13 14 15 11 O 0.000000 12 O 2.606985 0.000000 13 S 1.417061 1.425873 0.000000 14 C 3.170860 3.024309 2.507484 0.000000 15 H 3.665096 2.835514 2.623921 1.082011 0.000000 16 C 4.306777 2.365048 3.288788 2.931531 2.713435 17 H 5.023952 2.844123 4.026734 4.008577 3.738846 18 H 4.350562 2.250738 3.107702 2.702067 2.103468 19 H 3.313131 3.822229 2.957305 1.081405 1.802316 16 17 18 19 16 C 0.000000 17 H 1.082087 0.000000 18 H 1.082719 1.801970 0.000000 19 H 4.012253 5.087788 3.729833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951990 0.7841792 0.6717931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2699969770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000033 0.000056 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822666581308E-02 A.U. after 14 cycles NFock= 13 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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.87D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081766 -0.000202958 -0.000330972 2 6 -0.000073951 0.000029251 -0.000034973 3 6 -0.000549880 0.000314097 0.000490586 4 6 -0.000835228 0.000391881 0.000555463 5 6 -0.000716780 0.000096691 0.000296373 6 6 -0.000184950 -0.000187795 -0.000199223 7 1 0.000038009 -0.000029913 -0.000059096 8 1 0.000012396 0.000002570 -0.000015364 9 1 -0.000082688 0.000006076 0.000032192 10 1 0.000004230 -0.000036550 -0.000043257 11 8 0.000480866 -0.000912698 -0.000383166 12 8 0.003411113 -0.000422395 -0.001150281 13 16 0.002454792 -0.000955284 -0.003166191 14 6 -0.001489063 0.000631417 0.001860946 15 1 -0.000089600 0.000048382 0.000058880 16 6 -0.001917175 0.001002969 0.001561250 17 1 -0.000282417 0.000083297 0.000299344 18 1 -0.000107858 0.000064412 0.000004664 19 1 -0.000153583 0.000076551 0.000222824 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411113 RMS 0.000912858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009189762 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 1.86108 # 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 -2.553725 -1.171859 -0.221489 2 6 0 -1.475185 -1.395384 0.556966 3 6 0 -0.547288 -0.317855 0.927177 4 6 0 -0.833947 1.034121 0.397297 5 6 0 -2.007470 1.186776 -0.472802 6 6 0 -2.825893 0.153835 -0.757246 7 1 0 -3.248920 -1.969772 -0.481571 8 1 0 -1.252843 -2.387562 0.949601 9 1 0 -2.187533 2.184009 -0.875910 10 1 0 -3.700773 0.269152 -1.394073 11 8 0 1.792194 -1.404068 -1.151558 12 8 0 1.858260 1.116175 -0.481663 13 16 0 2.068406 -0.284045 -0.330183 14 6 0 0.549339 -0.591679 1.672740 15 1 0 1.181478 0.166331 2.115563 16 6 0 -0.029410 2.091156 0.634524 17 1 0 -0.174818 3.057792 0.170704 18 1 0 0.825255 2.071437 1.298673 19 1 0 0.782009 -1.588494 2.021099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348778 0.000000 3 C 2.464659 1.469394 0.000000 4 C 2.864766 2.517772 1.480130 0.000000 5 C 2.434073 2.830424 2.521108 1.468854 0.000000 6 C 1.455533 2.439600 2.872597 2.464898 1.348218 7 H 1.089773 2.134155 3.465864 3.953211 3.391912 8 H 2.131121 1.089961 2.186778 3.491193 3.920278 9 H 3.438635 3.920794 3.492971 2.185290 1.090592 10 H 2.183388 3.395655 3.959450 3.465960 2.134959 11 O 4.450389 3.687126 3.312729 3.903887 4.648723 12 O 4.976786 4.300992 3.134953 2.833245 3.866384 13 S 4.707879 3.818265 2.902405 3.269624 4.335484 14 C 3.681537 2.447364 1.354044 2.486656 3.782000 15 H 4.604813 3.453409 2.152982 2.787012 4.232060 16 C 4.213335 3.775214 2.481365 1.349399 2.440654 17 H 4.868569 4.655205 3.479365 2.140336 2.696927 18 H 4.924162 4.226228 2.780396 2.154403 3.456165 19 H 4.041027 2.697388 2.139677 3.482263 4.658632 6 7 8 9 10 6 C 0.000000 7 H 2.182809 0.000000 8 H 3.441876 2.491410 0.000000 9 H 2.131476 4.305338 5.010528 0.000000 10 H 1.088238 2.459595 4.306193 2.495008 0.000000 11 O 4.889711 5.116809 3.828104 5.365492 5.747275 12 O 4.789920 5.967106 4.899351 4.202873 5.696735 13 S 4.932372 5.580193 4.134407 4.949962 5.892480 14 C 4.225259 4.578970 2.644992 4.657309 5.311292 15 H 4.930742 5.562056 3.715878 4.936615 6.013692 16 C 3.675670 5.301136 4.653490 2.635816 4.573162 17 H 4.040081 5.928909 5.605417 2.431033 4.759979 18 H 4.608132 6.008290 4.931837 3.717307 5.566331 19 H 4.875640 4.759949 2.434592 5.607371 5.933766 11 12 13 14 15 11 O 0.000000 12 O 2.608591 0.000000 13 S 1.416122 1.423982 0.000000 14 C 3.190818 3.044912 2.532568 0.000000 15 H 3.676031 2.847072 2.640294 1.081791 0.000000 16 C 4.327230 2.399949 3.312563 2.934356 2.713794 17 H 5.052298 2.885977 4.055961 4.012376 3.739327 18 H 4.360933 2.269189 3.122001 2.703377 2.103244 19 H 3.334702 3.838927 2.980760 1.081262 1.802195 16 17 18 19 16 C 0.000000 17 H 1.081970 0.000000 18 H 1.082559 1.801487 0.000000 19 H 4.015073 5.091901 3.730800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869239 0.7800072 0.6690290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8587252130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000502 0.000229 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867573506832E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098968 -0.000202303 -0.000346839 2 6 -0.000072521 0.000045456 -0.000026517 3 6 -0.000559267 0.000325774 0.000484878 4 6 -0.000841468 0.000377022 0.000550670 5 6 -0.000739595 0.000097537 0.000328614 6 6 -0.000194768 -0.000183900 -0.000183532 7 1 0.000042300 -0.000030420 -0.000062046 8 1 0.000013051 0.000004634 -0.000013716 9 1 -0.000086822 0.000007027 0.000039200 10 1 0.000002269 -0.000035234 -0.000039966 11 8 0.000463138 -0.000855480 -0.000395551 12 8 0.003234007 -0.000406386 -0.001018712 13 16 0.002350296 -0.000950956 -0.002942289 14 6 -0.001368844 0.000656213 0.001672473 15 1 -0.000088536 0.000054474 0.000061092 16 6 -0.001758685 0.000887443 0.001410511 17 1 -0.000250367 0.000070830 0.000262668 18 1 -0.000104129 0.000060434 0.000018058 19 1 -0.000139029 0.000077837 0.000201004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234007 RMS 0.000856642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008115856 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.12697 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552842 -1.173467 -0.224028 2 6 0 -1.475860 -1.395076 0.556690 3 6 0 -0.551138 -0.315549 0.930945 4 6 0 -0.839932 1.037232 0.401384 5 6 0 -2.013146 1.187498 -0.470350 6 6 0 -2.827379 0.152592 -0.758573 7 1 0 -3.245238 -1.972740 -0.487247 8 1 0 -1.251687 -2.387201 0.948478 9 1 0 -2.195347 2.184858 -0.872185 10 1 0 -3.700939 0.266062 -1.397594 11 8 0 1.794719 -1.408669 -1.153814 12 8 0 1.875819 1.113799 -0.486976 13 16 0 2.074808 -0.286617 -0.338052 14 6 0 0.539254 -0.586764 1.684566 15 1 0 1.175086 0.172203 2.119920 16 6 0 -0.042308 2.097070 0.644584 17 1 0 -0.195780 3.066952 0.190499 18 1 0 0.818430 2.075382 1.300566 19 1 0 0.771044 -1.582063 2.037397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348526 0.000000 3 C 2.465118 1.469883 0.000000 4 C 2.865728 2.518858 1.481167 0.000000 5 C 2.434359 2.830755 2.521953 1.469331 0.000000 6 C 1.455865 2.439631 2.873135 2.465367 1.347990 7 H 1.089740 2.134057 3.466371 3.954124 3.391967 8 H 2.130944 1.089983 2.186965 3.492219 3.920633 9 H 3.438933 3.921131 3.493814 2.185446 1.090594 10 H 2.183490 3.395524 3.960002 3.466467 2.134824 11 O 4.452091 3.690893 3.323278 3.916945 4.659082 12 O 4.991370 4.314794 3.153357 2.858382 3.889699 13 S 4.713242 3.825766 2.916639 3.285582 4.347630 14 C 3.680762 2.446662 1.352943 2.487182 3.782382 15 H 4.604603 3.453631 2.152072 2.786026 4.231448 16 C 4.213512 3.775960 2.482265 1.348557 2.440205 17 H 4.869161 4.656435 3.480783 2.139898 2.696644 18 H 4.923909 4.226250 2.780087 2.153240 3.455764 19 H 4.040942 2.697412 2.139266 3.483172 4.659504 6 7 8 9 10 6 C 0.000000 7 H 2.182947 0.000000 8 H 3.442001 2.491451 0.000000 9 H 2.131309 4.305353 5.010891 0.000000 10 H 1.088270 2.459396 4.306123 2.494923 0.000000 11 O 4.894645 5.115041 3.828543 5.377116 5.750340 12 O 4.808093 5.979293 4.909055 4.227285 5.713853 13 S 4.939755 5.582844 4.139225 4.962631 5.898079 14 C 4.224902 4.578218 2.644025 4.657994 5.310957 15 H 4.930095 5.562137 3.716457 4.935919 6.013098 16 C 3.675114 5.301240 4.654421 2.635123 4.572600 17 H 4.039745 5.929336 5.606893 2.430155 4.759534 18 H 4.607504 6.008074 4.931936 3.716945 5.565825 19 H 4.875974 4.759934 2.434221 5.608461 5.934085 11 12 13 14 15 11 O 0.000000 12 O 2.610383 0.000000 13 S 1.415245 1.422301 0.000000 14 C 3.210626 3.064949 2.557146 0.000000 15 H 3.687877 2.858940 2.657375 1.081595 0.000000 16 C 4.347311 2.434432 3.336123 2.936450 2.713628 17 H 5.079414 2.926653 4.084281 4.015239 3.739186 18 H 4.372154 2.288672 3.137291 2.704148 2.102531 19 H 3.355860 3.854953 3.003454 1.081128 1.802085 16 17 18 19 16 C 0.000000 17 H 1.081858 0.000000 18 H 1.082429 1.801133 0.000000 19 H 4.017149 5.095009 3.731229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789219 0.7757734 0.6661950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4488160487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909275846425E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.86D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113191 -0.000197725 -0.000353517 2 6 -0.000068151 0.000057508 -0.000020478 3 6 -0.000556978 0.000329514 0.000469940 4 6 -0.000833211 0.000358542 0.000535701 5 6 -0.000749583 0.000097174 0.000351399 6 6 -0.000201811 -0.000175987 -0.000163023 7 1 0.000045578 -0.000029933 -0.000063337 8 1 0.000013563 0.000006257 -0.000012298 9 1 -0.000089378 0.000007516 0.000044771 10 1 0.000000125 -0.000033407 -0.000035773 11 8 0.000438401 -0.000781977 -0.000405038 12 8 0.003030017 -0.000394891 -0.000891669 13 16 0.002221796 -0.000935857 -0.002678970 14 6 -0.001238966 0.000660117 0.001479415 15 1 -0.000085679 0.000058044 0.000061120 16 6 -0.001597249 0.000781806 0.001251728 17 1 -0.000219468 0.000060400 0.000225712 18 1 -0.000099211 0.000056381 0.000026966 19 1 -0.000122986 0.000076518 0.000177350 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030017 RMS 0.000793709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007260807 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.39286 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551805 -1.175146 -0.226827 2 6 0 -1.476516 -1.394654 0.556448 3 6 0 -0.555316 -0.313001 0.934854 4 6 0 -0.846373 1.040400 0.405671 5 6 0 -2.019316 1.188303 -0.467512 6 6 0 -2.829065 0.151275 -0.759837 7 1 0 -3.241041 -1.975961 -0.493503 8 1 0 -1.250385 -2.386697 0.947369 9 1 0 -2.204018 2.185868 -0.867688 10 1 0 -3.701336 0.262876 -1.400996 11 8 0 1.797301 -1.413199 -1.156315 12 8 0 1.893631 1.111341 -0.492015 13 16 0 2.081363 -0.289389 -0.345778 14 6 0 0.529418 -0.581447 1.695892 15 1 0 1.168207 0.178569 2.124608 16 6 0 -0.054965 2.102756 0.654229 17 1 0 -0.215763 3.075426 0.208981 18 1 0 0.810992 2.079484 1.303074 19 1 0 0.760573 -1.575247 2.052953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348313 0.000000 3 C 2.465516 1.470298 0.000000 4 C 2.866565 2.519782 1.482040 0.000000 5 C 2.434618 2.831041 2.522665 1.469734 0.000000 6 C 1.456147 2.439649 2.873581 2.465770 1.347804 7 H 1.089710 2.133978 3.466809 3.954918 3.392028 8 H 2.130795 1.090002 2.187120 3.493087 3.920940 9 H 3.439197 3.921424 3.494528 2.185576 1.090593 10 H 2.183575 3.395411 3.960464 3.466901 2.134713 11 O 4.453689 3.694832 3.334401 3.930517 4.669992 12 O 5.006021 4.328646 3.172073 2.884180 3.913780 13 S 4.718576 3.833292 2.931322 3.302220 4.360500 14 C 3.680117 2.446102 1.351994 2.487540 3.782641 15 H 4.604376 3.453798 2.151205 2.784965 4.230715 16 C 4.213681 3.776539 2.482938 1.347853 2.439918 17 H 4.869741 4.657451 3.481900 2.139553 2.696605 18 H 4.923578 4.226084 2.779634 2.152182 3.455405 19 H 4.040956 2.697538 2.138919 3.483880 4.660229 6 7 8 9 10 6 C 0.000000 7 H 2.183068 0.000000 8 H 3.442104 2.491492 0.000000 9 H 2.131170 4.305375 5.011208 0.000000 10 H 1.088300 2.459228 4.306067 2.494850 0.000000 11 O 4.899800 5.112819 3.829043 5.389540 5.753617 12 O 4.826729 5.991351 4.918631 4.252818 5.731474 13 S 4.947518 5.585189 4.143847 4.976322 5.904074 14 C 4.224558 4.577607 2.643277 4.658503 5.310638 15 H 4.929396 5.562191 3.716997 4.935077 6.012440 16 C 3.674710 5.301349 4.655121 2.634686 4.572212 17 H 4.039631 5.929781 5.608070 2.429751 4.759378 18 H 4.606909 6.007770 4.931792 3.716694 5.565354 19 H 4.876286 4.760035 2.434075 5.609361 5.934399 11 12 13 14 15 11 O 0.000000 12 O 2.612255 0.000000 13 S 1.414429 1.420801 0.000000 14 C 3.230236 3.084404 2.581132 0.000000 15 H 3.700533 2.871067 2.675004 1.081421 0.000000 16 C 4.367024 2.468563 3.359504 2.937943 2.713054 17 H 5.105313 2.966238 4.111755 4.017327 3.738553 18 H 4.384089 2.309059 3.153429 2.704467 2.101428 19 H 3.376458 3.870199 3.025198 1.081001 1.801990 16 17 18 19 16 C 0.000000 17 H 1.081753 0.000000 18 H 1.082323 1.800879 0.000000 19 H 4.018611 5.097276 3.731209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712117 0.7714876 0.6632911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0408925413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000029 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947623484831E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.08D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123408 -0.000189915 -0.000351401 2 6 -0.000061122 0.000065836 -0.000017812 3 6 -0.000544077 0.000326618 0.000446823 4 6 -0.000812829 0.000338248 0.000512482 5 6 -0.000748780 0.000095298 0.000365195 6 6 -0.000206855 -0.000165216 -0.000139071 7 1 0.000047754 -0.000028596 -0.000063000 8 1 0.000014079 0.000007468 -0.000011307 9 1 -0.000090472 0.000007475 0.000048838 10 1 -0.000002113 -0.000031262 -0.000031033 11 8 0.000409260 -0.000700160 -0.000411837 12 8 0.002815090 -0.000386713 -0.000773951 13 16 0.002081246 -0.000913185 -0.002397846 14 6 -0.001108703 0.000647291 0.001292880 15 1 -0.000081554 0.000059455 0.000059571 16 6 -0.001442468 0.000689529 0.001094811 17 1 -0.000191450 0.000051935 0.000190968 18 1 -0.000093533 0.000052641 0.000031926 19 1 -0.000106881 0.000073255 0.000153765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815090 RMS 0.000728717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006587664 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.65875 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550619 -1.176886 -0.229855 2 6 0 -1.477133 -1.394130 0.556209 3 6 0 -0.559778 -0.310227 0.938868 4 6 0 -0.853242 1.043634 0.410128 5 6 0 -2.025984 1.189188 -0.464297 6 6 0 -2.830971 0.149897 -0.761002 7 1 0 -3.236360 -1.979407 -0.500276 8 1 0 -1.248902 -2.386066 0.946227 9 1 0 -2.213555 2.187028 -0.862438 10 1 0 -3.702011 0.259609 -1.404204 11 8 0 1.799927 -1.417604 -1.159087 12 8 0 1.911691 1.108757 -0.496792 13 16 0 2.088067 -0.292371 -0.353294 14 6 0 0.519848 -0.575788 1.706694 15 1 0 1.160913 0.185369 2.129565 16 6 0 -0.067430 2.108277 0.663414 17 1 0 -0.234883 3.083317 0.226116 18 1 0 0.803027 2.083780 1.306021 19 1 0 0.750661 -1.568128 2.067657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348134 0.000000 3 C 2.465859 1.470651 0.000000 4 C 2.867295 2.520571 1.482777 0.000000 5 C 2.434854 2.831290 2.523268 1.470078 0.000000 6 C 1.456388 2.439660 2.873950 2.466115 1.347651 7 H 1.089682 2.133914 3.467187 3.955612 3.392094 8 H 2.130669 1.090018 2.187247 3.493822 3.921208 9 H 3.439432 3.921680 3.495135 2.185687 1.090589 10 H 2.183647 3.395313 3.960849 3.467273 2.134621 11 O 4.455184 3.698907 3.346028 3.944544 4.681420 12 O 5.020720 4.342509 3.191049 2.910600 3.938630 13 S 4.723877 3.840797 2.946367 3.319490 4.374100 14 C 3.679580 2.445656 1.351174 2.487767 3.782804 15 H 4.604137 3.453919 2.150385 2.783865 4.229904 16 C 4.213841 3.776984 2.483434 1.347263 2.439752 17 H 4.870305 4.658292 3.482774 2.139283 2.696746 18 H 4.923191 4.225779 2.779085 2.151222 3.455087 19 H 4.041050 2.697743 2.138628 3.484424 4.660831 6 7 8 9 10 6 C 0.000000 7 H 2.183175 0.000000 8 H 3.442191 2.491531 0.000000 9 H 2.131055 4.305401 5.011488 0.000000 10 H 1.088327 2.459087 4.306026 2.494786 0.000000 11 O 4.905175 5.110170 3.829572 5.402723 5.757121 12 O 4.845829 6.003265 4.928026 4.279488 5.749617 13 S 4.955679 5.587236 4.148214 4.991052 5.910507 14 C 4.224231 4.577112 2.642706 4.658872 5.310335 15 H 4.928669 5.562224 3.717496 4.934143 6.011744 16 C 3.674421 5.301457 4.655639 2.634441 4.571957 17 H 4.039682 5.930235 5.609006 2.429697 4.759437 18 H 4.606347 6.007400 4.931469 3.716537 5.564916 19 H 4.876578 4.760227 2.434108 5.610102 5.934705 11 12 13 14 15 11 O 0.000000 12 O 2.614120 0.000000 13 S 1.413675 1.419457 0.000000 14 C 3.249609 3.103267 2.604455 0.000000 15 H 3.713905 2.883412 2.693035 1.081270 0.000000 16 C 4.386384 2.502406 3.382746 2.938968 2.712195 17 H 5.130061 3.004873 4.138488 4.018803 3.737575 18 H 4.396619 2.330223 3.170291 2.704447 2.100065 19 H 3.396393 3.884598 3.045852 1.080883 1.801914 16 17 18 19 16 C 0.000000 17 H 1.081653 0.000000 18 H 1.082238 1.800702 0.000000 19 H 4.019593 5.098874 3.730853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638102 0.7671599 0.6603176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6354991204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000504 0.000239 0.000367 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982651153828E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129061 -0.000179516 -0.000341413 2 6 -0.000051647 0.000070982 -0.000018915 3 6 -0.000522159 0.000318456 0.000416771 4 6 -0.000782852 0.000317219 0.000482746 5 6 -0.000739016 0.000091868 0.000370740 6 6 -0.000210693 -0.000152671 -0.000112821 7 1 0.000048802 -0.000026586 -0.000061170 8 1 0.000014693 0.000008323 -0.000010863 9 1 -0.000090247 0.000006913 0.000051435 10 1 -0.000004407 -0.000028952 -0.000025997 11 8 0.000377889 -0.000616371 -0.000415697 12 8 0.002600112 -0.000380390 -0.000667315 13 16 0.001936719 -0.000885074 -0.002115453 14 6 -0.000984018 0.000622368 0.001119416 15 1 -0.000076616 0.000059163 0.000056958 16 6 -0.001299442 0.000611053 0.000946471 17 1 -0.000167026 0.000045117 0.000159836 18 1 -0.000087504 0.000049356 0.000033763 19 1 -0.000091649 0.000068741 0.000131507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600112 RMS 0.000664799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006085895 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.92464 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549301 -1.178675 -0.233069 2 6 0 -1.477683 -1.393513 0.555937 3 6 0 -0.564471 -0.307248 0.942935 4 6 0 -0.860499 1.046942 0.414712 5 6 0 -2.033149 1.190147 -0.460722 6 6 0 -2.833122 0.148474 -0.762024 7 1 0 -3.231242 -1.983046 -0.507475 8 1 0 -1.247195 -2.385323 0.944987 9 1 0 -2.223948 2.188320 -0.856475 10 1 0 -3.703018 0.256275 -1.407137 11 8 0 1.802583 -1.421839 -1.162148 12 8 0 1.929993 1.106014 -0.501310 13 16 0 2.094912 -0.295567 -0.360541 14 6 0 0.510556 -0.569844 1.716956 15 1 0 1.153274 0.192543 2.134738 16 6 0 -0.079753 2.113691 0.672110 17 1 0 -0.253281 3.090727 0.241921 18 1 0 0.794608 2.088310 1.309246 19 1 0 0.741345 -1.560784 2.081436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466155 1.470951 0.000000 4 C 2.867934 2.521246 1.483402 0.000000 5 C 2.435069 2.831508 2.523779 1.470374 0.000000 6 C 1.456596 2.439664 2.874256 2.466413 1.347525 7 H 1.089657 2.133861 3.467514 3.956219 3.392162 8 H 2.130562 1.090033 2.187353 3.494449 3.921445 9 H 3.439643 3.921906 3.495654 2.185784 1.090584 10 H 2.183708 3.395228 3.961171 3.467593 2.134545 11 O 4.456591 3.703074 3.358070 3.958961 4.693326 12 O 5.035458 4.356335 3.210219 2.937590 3.964243 13 S 4.729148 3.848227 2.961673 3.337334 4.388424 14 C 3.679130 2.445300 1.350462 2.487897 3.782894 15 H 4.603891 3.454001 2.149612 2.782763 4.229057 16 C 4.213988 3.777325 2.483796 1.346764 2.439672 17 H 4.870844 4.658989 3.483460 2.139072 2.697006 18 H 4.922770 4.225385 2.778485 2.150354 3.454808 19 H 4.041199 2.698001 2.138385 3.484840 4.661331 6 7 8 9 10 6 C 0.000000 7 H 2.183270 0.000000 8 H 3.442264 2.491569 0.000000 9 H 2.130959 4.305430 5.011739 0.000000 10 H 1.088352 2.458967 4.305995 2.494729 0.000000 11 O 4.910778 5.107145 3.830074 5.416607 5.760879 12 O 4.865401 6.015037 4.937179 4.307291 5.768309 13 S 4.964260 5.589015 4.152248 5.006815 5.917422 14 C 4.223921 4.576711 2.642270 4.659134 5.310050 15 H 4.927933 5.562234 3.717950 4.933164 6.011032 16 C 3.674216 5.301562 4.656019 2.634334 4.571796 17 H 4.039844 5.930684 5.609750 2.429885 4.759643 18 H 4.605817 6.006986 4.931028 3.716454 5.564507 19 H 4.876848 4.760484 2.434270 5.610710 5.934998 11 12 13 14 15 11 O 0.000000 12 O 2.615909 0.000000 13 S 1.412982 1.418253 0.000000 14 C 3.268710 3.121538 2.627052 0.000000 15 H 3.727906 2.895940 2.711337 1.081139 0.000000 16 C 4.405413 2.536022 3.405886 2.939647 2.711170 17 H 5.153760 3.042724 4.164608 4.019820 3.736392 18 H 4.409642 2.352045 3.187765 2.704200 2.098574 19 H 3.415606 3.898111 3.065317 1.080774 1.801855 16 17 18 19 16 C 0.000000 17 H 1.081561 0.000000 18 H 1.082171 1.800582 0.000000 19 H 4.020220 5.099966 3.730282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567337 0.7628003 0.6572750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2331490843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000504 0.000243 0.000353 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101450732546E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.31D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130050 -0.000167173 -0.000324880 2 6 -0.000040033 0.000073500 -0.000023643 3 6 -0.000493181 0.000306343 0.000381349 4 6 -0.000745772 0.000296162 0.000448188 5 6 -0.000721968 0.000087048 0.000368965 6 6 -0.000213998 -0.000139261 -0.000085258 7 1 0.000048768 -0.000024103 -0.000058097 8 1 0.000015465 0.000008890 -0.000010998 9 1 -0.000088867 0.000005894 0.000052671 10 1 -0.000006736 -0.000026597 -0.000020857 11 8 0.000346077 -0.000535181 -0.000416146 12 8 0.002392213 -0.000374679 -0.000571742 13 16 0.001793429 -0.000852945 -0.001843928 14 6 -0.000868369 0.000589767 0.000962315 15 1 -0.000071298 0.000057634 0.000053668 16 6 -0.001170285 0.000545018 0.000810840 17 1 -0.000146226 0.000039576 0.000132899 18 1 -0.000081447 0.000046508 0.000033365 19 1 -0.000077821 0.000063599 0.000111289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392213 RMS 0.000603948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005753974 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.19053 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547876 -1.180498 -0.236419 2 6 0 -1.478132 -1.392815 0.555584 3 6 0 -0.569338 -0.304082 0.946995 4 6 0 -0.868104 1.050323 0.419373 5 6 0 -2.040798 1.191170 -0.456814 6 6 0 -2.835549 0.147020 -0.762857 7 1 0 -3.225754 -1.986836 -0.514992 8 1 0 -1.245208 -2.384488 0.943567 9 1 0 -2.235170 2.189718 -0.849856 10 1 0 -3.704419 0.252892 -1.409708 11 8 0 1.805257 -1.425871 -1.165507 12 8 0 1.948532 1.103087 -0.505566 13 16 0 2.101889 -0.298980 -0.367470 14 6 0 0.501553 -0.563663 1.726667 15 1 0 1.145346 0.200037 2.140079 16 6 0 -0.091978 2.119051 0.680299 17 1 0 -0.271106 3.097754 0.256455 18 1 0 0.785797 2.093109 1.312609 19 1 0 0.732637 -1.553274 2.094258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471207 0.000000 4 C 2.868494 2.521827 1.483934 0.000000 5 C 2.435264 2.831699 2.524214 1.470630 0.000000 6 C 1.456776 2.439663 2.874509 2.466670 1.347420 7 H 1.089634 2.133817 3.467797 3.956752 3.392231 8 H 2.130470 1.090046 2.187442 3.494984 3.921653 9 H 3.439832 3.922105 3.496099 2.185871 1.090578 10 H 2.183760 3.395155 3.961440 3.467869 2.134481 11 O 4.457934 3.707275 3.370427 3.973694 4.705666 12 O 5.050236 4.370079 3.229508 2.965086 3.990600 13 S 4.734401 3.855522 2.977129 3.355682 4.403451 14 C 3.678751 2.445012 1.349843 2.487957 3.782933 15 H 4.603641 3.454047 2.148889 2.781690 4.228205 16 C 4.214123 3.777589 2.484064 1.346341 2.439650 17 H 4.871349 4.659570 3.484003 2.138906 2.697337 18 H 4.922333 4.224941 2.777874 2.149572 3.454561 19 H 4.041383 2.698289 2.138183 3.485158 4.661746 6 7 8 9 10 6 C 0.000000 7 H 2.183355 0.000000 8 H 3.442325 2.491603 0.000000 9 H 2.130877 4.305461 5.011961 0.000000 10 H 1.088376 2.458866 4.305972 2.494679 0.000000 11 O 4.916624 5.103815 3.830467 5.431130 5.764929 12 O 4.885457 6.026686 4.946022 4.336204 5.787587 13 S 4.973282 5.590563 4.155865 5.023584 5.924866 14 C 4.223630 4.576382 2.641935 4.659316 5.309785 15 H 4.927207 5.562224 3.718354 4.932183 6.010325 16 C 3.674070 5.301658 4.656298 2.634320 4.571697 17 H 4.040073 5.931115 5.610345 2.430227 4.759935 18 H 4.605319 6.006548 4.930521 3.716427 5.564122 19 H 4.877094 4.760779 2.434517 5.611209 5.935274 11 12 13 14 15 11 O 0.000000 12 O 2.617571 0.000000 13 S 1.412352 1.417174 0.000000 14 C 3.287510 3.139214 2.648876 0.000000 15 H 3.742455 2.908615 2.729798 1.081026 0.000000 16 C 4.424136 2.569463 3.428957 2.940088 2.710081 17 H 5.176528 3.079961 4.190249 4.020509 3.735122 18 H 4.423074 2.374417 3.205753 2.703825 2.097070 19 H 3.434067 3.910720 3.083538 1.080672 1.801813 16 17 18 19 16 C 0.000000 17 H 1.081476 0.000000 18 H 1.082117 1.800504 0.000000 19 H 4.020601 5.100693 3.729598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5499986 0.7584184 0.6541645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8343579008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000505 0.000248 0.000337 Rot= 1.000000 -0.000024 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104340440147E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126745 -0.000153535 -0.000303430 2 6 -0.000026809 0.000073903 -0.000031393 3 6 -0.000459207 0.000291490 0.000342338 4 6 -0.000703942 0.000275513 0.000410452 5 6 -0.000699167 0.000081174 0.000361036 6 6 -0.000217193 -0.000125745 -0.000057305 7 1 0.000047749 -0.000021345 -0.000054080 8 1 0.000016394 0.000009239 -0.000011664 9 1 -0.000086519 0.000004526 0.000052730 10 1 -0.000009095 -0.000024289 -0.000015748 11 8 0.000315175 -0.000459651 -0.000412784 12 8 0.002195711 -0.000368655 -0.000486366 13 16 0.001654626 -0.000817716 -0.001591456 14 6 -0.000763462 0.000553182 0.000822634 15 1 -0.000065923 0.000055284 0.000049987 16 6 -0.001055187 0.000489340 0.000689947 17 1 -0.000128726 0.000034983 0.000110172 18 1 -0.000075564 0.000043982 0.000031521 19 1 -0.000065606 0.000058320 0.000093407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195711 RMS 0.000547313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005583600 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.45642 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546375 -1.182338 -0.239848 2 6 0 -1.478447 -1.392045 0.555101 3 6 0 -0.574317 -0.300751 0.950981 4 6 0 -0.876011 1.053775 0.424057 5 6 0 -2.048913 1.192245 -0.452606 6 6 0 -2.838283 0.145549 -0.763452 7 1 0 -3.219974 -1.990739 -0.522705 8 1 0 -1.242877 -2.383579 0.941877 9 1 0 -2.247178 2.191193 -0.842656 10 1 0 -3.706280 0.249478 -1.411826 11 8 0 1.807942 -1.429679 -1.169165 12 8 0 1.967300 1.099962 -0.509549 13 16 0 2.108986 -0.302611 -0.374044 14 6 0 0.492844 -0.557282 1.735824 15 1 0 1.137178 0.207811 2.145546 16 6 0 -0.104144 2.124396 0.687977 17 1 0 -0.288496 3.104480 0.269804 18 1 0 0.776642 2.098200 1.316000 19 1 0 0.724536 -1.545642 2.106115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466634 1.471426 0.000000 4 C 2.868987 2.522328 1.484389 0.000000 5 C 2.435442 2.831865 2.524585 1.470854 0.000000 6 C 1.456933 2.439658 2.874718 2.466893 1.347331 7 H 1.089613 2.133780 3.468042 3.957220 3.392298 8 H 2.130389 1.090059 2.187516 3.495445 3.921835 9 H 3.440001 3.922278 3.496481 2.185950 1.090571 10 H 2.183805 3.395090 3.961666 3.468109 2.134426 11 O 4.459247 3.711450 3.382995 3.988672 4.718398 12 O 5.065066 4.383691 3.248840 2.993020 4.017677 13 S 4.739653 3.862622 2.992625 3.374456 4.419150 14 C 3.678427 2.444775 1.349303 2.487972 3.782936 15 H 4.603388 3.454063 2.148217 2.780668 4.227373 16 C 4.214242 3.777793 2.484265 1.345979 2.439665 17 H 4.871814 4.660056 3.484437 2.138775 2.697701 18 H 4.921893 4.224477 2.777282 2.148871 3.454343 19 H 4.041583 2.698587 2.138014 3.485404 4.662092 6 7 8 9 10 6 C 0.000000 7 H 2.183432 0.000000 8 H 3.442376 2.491633 0.000000 9 H 2.130807 4.305492 5.012156 0.000000 10 H 1.088397 2.458780 4.305955 2.494633 0.000000 11 O 4.922738 5.100259 3.830656 5.446220 5.769323 12 O 4.906016 6.038246 4.954486 4.366184 5.807489 13 S 4.982765 5.591931 4.158974 5.041310 5.932883 14 C 4.223358 4.576109 2.641674 4.659441 5.309539 15 H 4.926503 5.562191 3.718708 4.931229 6.009635 16 C 3.673962 5.301744 4.656503 2.634367 4.571638 17 H 4.040334 5.931517 5.610822 2.430657 4.760269 18 H 4.604850 6.006097 4.929987 3.716440 5.563757 19 H 4.877316 4.761089 2.434811 5.611619 5.935528 11 12 13 14 15 11 O 0.000000 12 O 2.619078 0.000000 13 S 1.411782 1.416208 0.000000 14 C 3.305983 3.156292 2.669891 0.000000 15 H 3.757474 2.921398 2.748322 1.080929 0.000000 16 C 4.442578 2.602770 3.451983 2.940370 2.709001 17 H 5.198489 3.116746 4.215534 4.020972 3.733852 18 H 4.436841 2.397244 3.224171 2.703402 2.095639 19 H 3.451764 3.922420 3.100486 1.080579 1.801784 16 17 18 19 16 C 0.000000 17 H 1.081398 0.000000 18 H 1.082074 1.800458 0.000000 19 H 4.020821 5.101168 3.728884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436214 0.7540236 0.6509880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4396569826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000507 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106958463740E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.08D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119789 -0.000139214 -0.000278765 2 6 -0.000012609 0.000072695 -0.000041266 3 6 -0.000422318 0.000274880 0.000301590 4 6 -0.000659417 0.000255556 0.000371171 5 6 -0.000672039 0.000074648 0.000348278 6 6 -0.000220439 -0.000112736 -0.000029829 7 1 0.000045906 -0.000018498 -0.000049474 8 1 0.000017428 0.000009460 -0.000012753 9 1 -0.000083397 0.000002942 0.000051820 10 1 -0.000011429 -0.000022098 -0.000010807 11 8 0.000286126 -0.000391412 -0.000405428 12 8 0.002012834 -0.000361797 -0.000410066 13 16 0.001522272 -0.000780092 -0.001362868 14 6 -0.000669734 0.000515350 0.000700000 15 1 -0.000060713 0.000052441 0.000046114 16 6 -0.000953210 0.000441901 0.000584188 17 1 -0.000114035 0.000031080 0.000091332 18 1 -0.000069987 0.000041661 0.000028859 19 1 -0.000055028 0.000053233 0.000077905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012834 RMS 0.000495430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005564485 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.72231 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544835 -1.184178 -0.243302 2 6 0 -1.478593 -1.391216 0.554438 3 6 0 -0.579351 -0.297276 0.954824 4 6 0 -0.884174 1.057291 0.428707 5 6 0 -2.057471 1.193359 -0.448135 6 6 0 -2.841357 0.144072 -0.763761 7 1 0 -3.213988 -1.994715 -0.530495 8 1 0 -1.240143 -2.382615 0.939822 9 1 0 -2.259918 2.192715 -0.834955 10 1 0 -3.708666 0.246048 -1.413400 11 8 0 1.810632 -1.433250 -1.173111 12 8 0 1.986289 1.096631 -0.513241 13 16 0 2.116188 -0.306452 -0.380240 14 6 0 0.484432 -0.550733 1.744425 15 1 0 1.128811 0.215833 2.151095 16 6 0 -0.116281 2.129755 0.695146 17 1 0 -0.305574 3.110978 0.282066 18 1 0 0.767187 2.103593 1.319333 19 1 0 0.717033 -1.537918 2.117021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869421 2.522762 1.484779 0.000000 5 C 2.435603 2.832009 2.524901 1.471052 0.000000 6 C 1.457070 2.439648 2.874891 2.467087 1.347256 7 H 1.089594 2.133749 3.468254 3.957631 3.392363 8 H 2.130319 1.090070 2.187581 3.495842 3.921994 9 H 3.440151 3.922428 3.496809 2.186024 1.090563 10 H 2.183845 3.395032 3.961856 3.468318 2.134380 11 O 4.460569 3.715534 3.395669 4.003823 4.731478 12 O 5.079965 4.397127 3.268134 3.021320 4.045441 13 S 4.744923 3.869469 3.008058 3.393577 4.435479 14 C 3.678147 2.444575 1.348830 2.487958 3.782915 15 H 4.603134 3.454053 2.147595 2.779709 4.226577 16 C 4.214346 3.777953 2.484420 1.345670 2.439703 17 H 4.872234 4.660462 3.484788 2.138670 2.698073 18 H 4.921459 4.224013 2.776725 2.148245 3.454152 19 H 4.041787 2.698882 2.137874 3.485596 4.662378 6 7 8 9 10 6 C 0.000000 7 H 2.183501 0.000000 8 H 3.442417 2.491659 0.000000 9 H 2.130746 4.305522 5.012327 0.000000 10 H 1.088418 2.458709 4.305942 2.494590 0.000000 11 O 4.929150 5.096568 3.830536 5.461809 5.774118 12 O 4.927098 6.049760 4.962500 4.397178 5.828060 13 S 4.992726 5.593173 4.161487 5.059931 5.941515 14 C 4.223106 4.575877 2.641465 4.659524 5.309311 15 H 4.925828 5.562136 3.719013 4.930319 6.008971 16 C 3.673879 5.301814 4.656653 2.634455 4.571602 17 H 4.040604 5.931882 5.611205 2.431132 4.760615 18 H 4.604410 6.005643 4.929449 3.716485 5.563413 19 H 4.877514 4.761400 2.435128 5.611953 5.935758 11 12 13 14 15 11 O 0.000000 12 O 2.620416 0.000000 13 S 1.411270 1.415346 0.000000 14 C 3.324102 3.172765 2.690075 0.000000 15 H 3.772890 2.934240 2.766831 1.080846 0.000000 16 C 4.460760 2.635972 3.474979 2.940553 2.707977 17 H 5.219759 3.153212 4.240567 4.021284 3.732639 18 H 4.450878 2.420436 3.242942 2.702980 2.094336 19 H 3.468700 3.933210 3.116161 1.080493 1.801767 16 17 18 19 16 C 0.000000 17 H 1.081326 0.000000 18 H 1.082039 1.800433 0.000000 19 H 4.020940 5.101472 3.728194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376179 0.7496245 0.6477480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0495913890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109329757494E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.59D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110057 -0.000124755 -0.000252529 2 6 0.000001785 0.000070347 -0.000052205 3 6 -0.000384339 0.000257368 0.000260819 4 6 -0.000613925 0.000236451 0.000331811 5 6 -0.000641880 0.000067881 0.000332127 6 6 -0.000223608 -0.000100680 -0.000003664 7 1 0.000043421 -0.000015703 -0.000044593 8 1 0.000018486 0.000009629 -0.000014125 9 1 -0.000079701 0.000001270 0.000050189 10 1 -0.000013672 -0.000020077 -0.000006145 11 8 0.000259476 -0.000331156 -0.000394256 12 8 0.001844308 -0.000353877 -0.000341782 13 16 0.001397520 -0.000740568 -0.001160207 14 6 -0.000586856 0.000478048 0.000593251 15 1 -0.000055803 0.000049335 0.000042182 16 6 -0.000862895 0.000400837 0.000492817 17 1 -0.000101649 0.000027684 0.000075880 18 1 -0.000064751 0.000039443 0.000025798 19 1 -0.000045976 0.000048523 0.000064635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844308 RMS 0.000448411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005676084 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.98820 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543293 -1.186004 -0.246731 2 6 0 -1.478544 -1.390336 0.553550 3 6 0 -0.584389 -0.293677 0.958464 4 6 0 -0.892550 1.060863 0.433272 5 6 0 -2.066446 1.194499 -0.443438 6 6 0 -2.844804 0.142601 -0.763743 7 1 0 -3.207877 -1.998727 -0.538254 8 1 0 -1.236949 -2.381613 0.937319 9 1 0 -2.273333 2.194257 -0.826832 10 1 0 -3.711639 0.242619 -1.414350 11 8 0 1.813325 -1.436582 -1.177324 12 8 0 2.005489 1.093093 -0.516618 13 16 0 2.123481 -0.310493 -0.386046 14 6 0 0.476318 -0.544037 1.752470 15 1 0 1.120280 0.224078 2.156685 16 6 0 -0.128410 2.135145 0.701818 17 1 0 -0.322436 3.117300 0.293345 18 1 0 0.757471 2.109285 1.322538 19 1 0 0.710111 -1.530121 2.127002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869803 2.523139 1.485115 0.000000 5 C 2.435748 2.832134 2.525171 1.471227 0.000000 6 C 1.457190 2.439636 2.875033 2.467255 1.347192 7 H 1.089576 2.133722 3.468437 3.957991 3.392425 8 H 2.130256 1.090081 2.187638 3.496185 3.922133 9 H 3.440285 3.922556 3.497088 2.186094 1.090555 10 H 2.183880 3.394980 3.962014 3.468500 2.134340 11 O 4.461941 3.719471 3.408351 4.019081 4.744871 12 O 5.094952 4.410347 3.287318 3.049911 4.073854 13 S 4.750232 3.876014 3.023334 3.412966 4.452390 14 C 3.677904 2.444405 1.348415 2.487927 3.782877 15 H 4.602881 3.454021 2.147021 2.778821 4.225823 16 C 4.214432 3.778076 2.484544 1.345403 2.439756 17 H 4.872609 4.660801 3.485077 2.138585 2.698441 18 H 4.921035 4.223559 2.776214 2.147686 3.453985 19 H 4.041987 2.699167 2.137757 3.485748 4.662615 6 7 8 9 10 6 C 0.000000 7 H 2.183565 0.000000 8 H 3.442451 2.491681 0.000000 9 H 2.130692 4.305550 5.012475 0.000000 10 H 1.088437 2.458649 4.305930 2.494552 0.000000 11 O 4.935892 5.092827 3.830009 5.477830 5.779371 12 O 4.948721 6.061270 4.970001 4.429121 5.849340 13 S 5.003179 5.594343 4.163330 5.079374 5.950795 14 C 4.222872 4.575678 2.641295 4.659574 5.309101 15 H 4.925184 5.562059 3.719275 4.929462 6.008334 16 C 3.673813 5.301867 4.656761 2.634570 4.571581 17 H 4.040867 5.932205 5.611513 2.431626 4.760957 18 H 4.603999 6.005189 4.928922 3.716556 5.563088 19 H 4.877687 4.761702 2.435451 5.612225 5.935963 11 12 13 14 15 11 O 0.000000 12 O 2.621586 0.000000 13 S 1.410813 1.414576 0.000000 14 C 3.341843 3.188623 2.709417 0.000000 15 H 3.788630 2.947089 2.785258 1.080776 0.000000 16 C 4.478699 2.669079 3.497943 2.940677 2.707036 17 H 5.240438 3.189465 4.265425 4.021497 3.731515 18 H 4.465122 2.443909 3.261989 2.702592 2.093189 19 H 3.484882 3.943093 3.130578 1.080415 1.801759 16 17 18 19 16 C 0.000000 17 H 1.081260 0.000000 18 H 1.082011 1.800425 0.000000 19 H 4.021000 5.101664 3.727557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320029 0.7452291 0.6444477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6647082901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000041 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111478569654E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.35D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098508 -0.000110611 -0.000226131 2 6 0.000015587 0.000067284 -0.000063200 3 6 -0.000346775 0.000239596 0.000221488 4 6 -0.000568819 0.000218327 0.000293622 5 6 -0.000609872 0.000061216 0.000313969 6 6 -0.000226391 -0.000089863 0.000020459 7 1 0.000040497 -0.000013064 -0.000039717 8 1 0.000019454 0.000009823 -0.000015619 9 1 -0.000075629 -0.000000382 0.000048083 10 1 -0.000015734 -0.000018257 -0.000001851 11 8 0.000235467 -0.000278750 -0.000379678 12 8 0.001689826 -0.000344879 -0.000280657 13 16 0.001281005 -0.000699680 -0.000983485 14 6 -0.000514034 0.000442262 0.000500830 15 1 -0.000051252 0.000046109 0.000038279 16 6 -0.000782598 0.000364684 0.000414395 17 1 -0.000091099 0.000024664 0.000063260 18 1 -0.000059847 0.000037260 0.000022587 19 1 -0.000038294 0.000044262 0.000053367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689826 RMS 0.000406088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005897006 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 4.25409 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541784 -1.187803 -0.250091 2 6 0 -1.478278 -1.389413 0.552402 3 6 0 -0.589386 -0.289972 0.961849 4 6 0 -0.901098 1.064480 0.437707 5 6 0 -2.075810 1.195654 -0.438545 6 6 0 -2.848647 0.141143 -0.763363 7 1 0 -3.201719 -2.002745 -0.545890 8 1 0 -1.233255 -2.380583 0.934299 9 1 0 -2.287366 2.195794 -0.818355 10 1 0 -3.715250 0.239203 -1.414608 11 8 0 1.816021 -1.439678 -1.181778 12 8 0 2.024885 1.089352 -0.519653 13 16 0 2.130848 -0.314721 -0.391462 14 6 0 0.468501 -0.537213 1.759962 15 1 0 1.111618 0.232525 2.162273 16 6 0 -0.140538 2.140574 0.708000 17 1 0 -0.339151 3.123486 0.303733 18 1 0 0.747539 2.115258 1.325557 19 1 0 0.703751 -1.522265 2.136088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467136 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435881 2.832241 2.525400 1.471384 0.000000 6 C 1.457296 2.439621 2.875148 2.467401 1.347137 7 H 1.089560 2.133699 3.468595 3.958306 3.392484 8 H 2.130200 1.090092 2.187689 3.496482 3.922253 9 H 3.440404 3.922665 3.497326 2.186161 1.090546 10 H 2.183911 3.394931 3.962146 3.468660 2.134306 11 O 4.463401 3.723213 3.420956 4.034386 4.758542 12 O 5.110045 4.423316 3.306326 3.078722 4.102874 13 S 4.755602 3.882220 3.038377 3.432552 4.469835 14 C 3.677689 2.444257 1.348049 2.487887 3.782827 15 H 4.602628 3.453973 2.146494 2.778003 4.225112 16 C 4.214501 3.778170 2.484645 1.345173 2.439819 17 H 4.872939 4.661084 3.485316 2.138514 2.698795 18 H 4.920623 4.223121 2.775749 2.147188 3.453842 19 H 4.042180 2.699437 2.137660 3.485870 4.662808 6 7 8 9 10 6 C 0.000000 7 H 2.183623 0.000000 8 H 3.442477 2.491701 0.000000 9 H 2.130646 4.305578 5.012601 0.000000 10 H 1.088456 2.458600 4.305919 2.494518 0.000000 11 O 4.942994 5.089117 3.828990 5.494226 5.785137 12 O 4.970896 6.072819 4.976936 4.461944 5.871358 13 S 5.014129 5.595493 4.164446 5.099563 5.960748 14 C 4.222654 4.575505 2.641156 4.659597 5.308906 15 H 4.924571 5.561965 3.719500 4.928657 6.007726 16 C 3.673757 5.301902 4.656834 2.634707 4.571569 17 H 4.041118 5.932487 5.611757 2.432126 4.761284 18 H 4.603615 6.004740 4.928409 3.716650 5.562784 19 H 4.877835 4.761992 2.435775 5.612440 5.936142 11 12 13 14 15 11 O 0.000000 12 O 2.622599 0.000000 13 S 1.410406 1.413889 0.000000 14 C 3.359179 3.203855 2.727915 0.000000 15 H 3.804619 2.959887 2.803545 1.080718 0.000000 16 C 4.496398 2.702083 3.520864 2.940765 2.706189 17 H 5.260607 3.225575 4.290159 4.021645 3.730491 18 H 4.479504 2.467569 3.281234 2.702254 2.092208 19 H 3.500315 3.952075 3.143768 1.080343 1.801757 16 17 18 19 16 C 0.000000 17 H 1.081201 0.000000 18 H 1.081988 1.800428 0.000000 19 H 4.021027 5.101782 3.726990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5267888 0.7408446 0.6410910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2855406724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000517 0.000267 0.000277 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113427579998E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.11D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086067 -0.000097119 -0.000200660 2 6 0.000028094 0.000063858 -0.000073422 3 6 -0.000310784 0.000222049 0.000184706 4 6 -0.000525104 0.000201220 0.000257560 5 6 -0.000577045 0.000054896 0.000295038 6 6 -0.000228389 -0.000080397 0.000041973 7 1 0.000037322 -0.000010641 -0.000035047 8 1 0.000020232 0.000010098 -0.000017094 9 1 -0.000071352 -0.000001945 0.000045726 10 1 -0.000017529 -0.000016650 0.000002009 11 8 0.000214110 -0.000233610 -0.000362323 12 8 0.001548451 -0.000334922 -0.000226019 13 16 0.001173009 -0.000657927 -0.000831289 14 6 -0.000450267 0.000408427 0.000421087 15 1 -0.000047076 0.000042843 0.000034467 16 6 -0.000710700 0.000332352 0.000347154 17 1 -0.000081995 0.000021935 0.000052939 18 1 -0.000055240 0.000035080 0.000019352 19 1 -0.000031803 0.000040451 0.000043842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548451 RMS 0.000368129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006218455 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 4.51998 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540338 -1.189566 -0.253352 2 6 0 -1.477783 -1.388453 0.550967 3 6 0 -0.594308 -0.286179 0.964937 4 6 0 -0.909783 1.068133 0.441975 5 6 0 -2.085540 1.196816 -0.433482 6 6 0 -2.852905 0.139704 -0.762595 7 1 0 -3.195580 -2.006741 -0.553333 8 1 0 -1.229037 -2.379533 0.930712 9 1 0 -2.301965 2.197308 -0.809576 10 1 0 -3.719534 0.235807 -1.414126 11 8 0 1.818722 -1.442544 -1.186444 12 8 0 2.044458 1.085416 -0.522318 13 16 0 2.138277 -0.319118 -0.396493 14 6 0 0.460979 -0.530281 1.766903 15 1 0 1.102857 0.241153 2.167815 16 6 0 -0.152663 2.146042 0.713698 17 1 0 -0.355766 3.129563 0.313308 18 1 0 0.737439 2.121487 1.328329 19 1 0 0.697934 -1.514361 2.144312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467259 1.472042 0.000000 4 C 2.870434 2.523751 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439604 2.875240 2.467528 1.347089 7 H 1.089544 2.133679 3.468731 3.958580 3.392540 8 H 2.130151 1.090102 2.187735 3.496740 3.922358 9 H 3.440512 3.922758 3.497527 2.186226 1.090537 10 H 2.183939 3.394887 3.962253 3.468801 2.134277 11 O 4.464982 3.726724 3.433414 4.049690 4.772467 12 O 5.125255 4.436006 3.325099 3.107684 4.132455 13 S 4.761051 3.888065 3.053129 3.452269 4.487767 14 C 3.677498 2.444128 1.347726 2.487840 3.782766 15 H 4.602377 3.453913 2.146011 2.777254 4.224442 16 C 4.214553 3.778237 2.484727 1.344973 2.439890 17 H 4.873226 4.661316 3.485515 2.138454 2.699134 18 H 4.920224 4.222698 2.775331 2.146746 3.453723 19 H 4.042362 2.699694 2.137579 3.485969 4.662963 6 7 8 9 10 6 C 0.000000 7 H 2.183677 0.000000 8 H 3.442499 2.491718 0.000000 9 H 2.130605 4.305605 5.012709 0.000000 10 H 1.088473 2.458560 4.305909 2.494488 0.000000 11 O 4.950481 5.085507 3.827419 5.510954 5.791458 12 O 4.993623 6.084439 4.983266 4.495577 5.894130 13 S 5.025579 5.596669 4.164803 5.120428 5.971388 14 C 4.222449 4.575354 2.641043 4.659597 5.308722 15 H 4.923987 5.561855 3.719697 4.927901 6.007144 16 C 3.673709 5.301917 4.656877 2.634860 4.571564 17 H 4.041352 5.932726 5.611945 2.432624 4.761595 18 H 4.603260 6.004295 4.927911 3.716768 5.562505 19 H 4.877960 4.762266 2.436096 5.612605 5.936294 11 12 13 14 15 11 O 0.000000 12 O 2.623472 0.000000 13 S 1.410044 1.413277 0.000000 14 C 3.376085 3.218449 2.745578 0.000000 15 H 3.820779 2.972576 2.821644 1.080669 0.000000 16 C 4.513852 2.734960 3.543720 2.940833 2.705437 17 H 5.280324 3.261577 4.314796 4.021749 3.729569 18 H 4.493949 2.491313 3.300593 2.701971 2.091393 19 H 3.515005 3.960162 3.155770 1.080277 1.801761 16 17 18 19 16 C 0.000000 17 H 1.081146 0.000000 18 H 1.081969 1.800439 0.000000 19 H 4.021035 5.101851 3.726497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5219857 0.7364772 0.6376823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9125898699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000521 0.000272 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115197431281E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073521 -0.000084502 -0.000176865 2 6 0.000038764 0.000060330 -0.000082285 3 6 -0.000277142 0.000205066 0.000151211 4 6 -0.000483451 0.000185138 0.000224248 5 6 -0.000544232 0.000049058 0.000276294 6 6 -0.000229255 -0.000072256 0.000060560 7 1 0.000034069 -0.000008453 -0.000030727 8 1 0.000020743 0.000010486 -0.000018440 9 1 -0.000067009 -0.000003383 0.000043303 10 1 -0.000018978 -0.000015257 0.000005395 11 8 0.000195270 -0.000194905 -0.000342927 12 8 0.001418911 -0.000324167 -0.000177332 13 16 0.001073552 -0.000615812 -0.000701354 14 6 -0.000394511 0.000376640 0.000352440 15 1 -0.000043260 0.000039589 0.000030793 16 6 -0.000645764 0.000303049 0.000289314 17 1 -0.000074013 0.000019440 0.000044437 18 1 -0.000050879 0.000032885 0.000016133 19 1 -0.000026335 0.000037053 0.000035802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418911 RMS 0.000334117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006632676 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 4.78587 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538980 -1.191284 -0.256490 2 6 0 -1.477057 -1.387460 0.549229 3 6 0 -0.599129 -0.282314 0.967701 4 6 0 -0.918574 1.071812 0.446049 5 6 0 -2.095615 1.197976 -0.428263 6 6 0 -2.857589 0.138288 -0.761423 7 1 0 -3.189514 -2.010696 -0.560536 8 1 0 -1.224288 -2.378466 0.926532 9 1 0 -2.317087 2.198786 -0.800527 10 1 0 -3.724514 0.232438 -1.412873 11 8 0 1.821434 -1.445189 -1.191291 12 8 0 2.064186 1.081295 -0.524586 13 16 0 2.145757 -0.323666 -0.401153 14 6 0 0.453749 -0.523256 1.773300 15 1 0 1.094026 0.249939 2.173270 16 6 0 -0.164773 2.151540 0.718911 17 1 0 -0.372301 3.135544 0.322129 18 1 0 0.727231 2.127937 1.330789 19 1 0 0.692637 -1.506419 2.151706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467365 1.472149 0.000000 4 C 2.870693 2.523998 1.485875 0.000000 5 C 2.436112 2.832416 2.525756 1.471654 0.000000 6 C 1.457474 2.439586 2.875312 2.467638 1.347048 7 H 1.089530 2.133661 3.468848 3.958818 3.392594 8 H 2.130107 1.090112 2.187778 3.496962 3.922450 9 H 3.440609 3.922837 3.497695 2.186290 1.090528 10 H 2.183964 3.394845 3.962339 3.468925 2.134252 11 O 4.466713 3.729985 3.445671 4.064950 4.786628 12 O 5.140586 4.448396 3.343590 3.136730 4.162551 13 S 4.766597 3.893541 3.067551 3.472065 4.506147 14 C 3.677327 2.444015 1.347440 2.487791 3.782694 15 H 4.602128 3.453846 2.145568 2.776567 4.223808 16 C 4.214587 3.778280 2.484796 1.344798 2.439968 17 H 4.873473 4.661504 3.485681 2.138402 2.699457 18 H 4.919839 4.222290 2.774955 2.146355 3.453628 19 H 4.042532 2.699936 2.137512 3.486049 4.663082 6 7 8 9 10 6 C 0.000000 7 H 2.183727 0.000000 8 H 3.442515 2.491734 0.000000 9 H 2.130569 4.305632 5.012801 0.000000 10 H 1.088490 2.458527 4.305899 2.494462 0.000000 11 O 4.958371 5.082052 3.825258 5.527984 5.798368 12 O 5.016893 6.096152 4.988963 4.529954 5.917656 13 S 5.037526 5.597910 4.164391 5.141910 5.982718 14 C 4.222253 4.575220 2.640953 4.659574 5.308545 15 H 4.923428 5.561733 3.719872 4.927186 6.006584 16 C 3.673667 5.301911 4.656891 2.635029 4.571565 17 H 4.041570 5.932923 5.612085 2.433118 4.761889 18 H 4.602933 6.003856 4.927425 3.716907 5.562250 19 H 4.878061 4.762525 2.436415 5.612723 5.936419 11 12 13 14 15 11 O 0.000000 12 O 2.624223 0.000000 13 S 1.409723 1.412730 0.000000 14 C 3.392539 3.232394 2.762421 0.000000 15 H 3.837037 2.985095 2.839510 1.080630 0.000000 16 C 4.531043 2.767664 3.566474 2.940891 2.704778 17 H 5.299625 3.297473 4.339341 4.021825 3.728747 18 H 4.508369 2.515019 3.319969 2.701746 2.090739 19 H 3.528960 3.967361 3.166631 1.080217 1.801769 16 17 18 19 16 C 0.000000 17 H 1.081095 0.000000 18 H 1.081953 1.800455 0.000000 19 H 4.021035 5.101889 3.726076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176009 0.7321320 0.6342265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5463100675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000525 0.000276 0.000248 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116806538012E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061454 -0.000072856 -0.000155189 2 6 0.000047293 0.000056880 -0.000089457 3 6 -0.000246324 0.000188824 0.000121377 4 6 -0.000444231 0.000170040 0.000193992 5 6 -0.000512054 0.000043760 0.000258408 6 6 -0.000228747 -0.000065335 0.000076122 7 1 0.000030870 -0.000006498 -0.000026826 8 1 0.000020937 0.000010996 -0.000019586 9 1 -0.000062708 -0.000004695 0.000040955 10 1 -0.000020036 -0.000014060 0.000008309 11 8 0.000178730 -0.000161725 -0.000322225 12 8 0.001299843 -0.000312772 -0.000134125 13 16 0.000982452 -0.000573811 -0.000591041 14 6 -0.000345778 0.000346841 0.000293445 15 1 -0.000039769 0.000036381 0.000027298 16 6 -0.000586558 0.000276199 0.000239205 17 1 -0.000066908 0.000017141 0.000037367 18 1 -0.000046727 0.000030676 0.000012945 19 1 -0.000021738 0.000034016 0.000029025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299843 RMS 0.000303606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007153263 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.05176 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537729 -1.192952 -0.259493 2 6 0 -1.476106 -1.386434 0.547183 3 6 0 -0.603833 -0.278391 0.970125 4 6 0 -0.927445 1.075508 0.449913 5 6 0 -2.106017 1.199131 -0.422894 6 6 0 -2.862702 0.136897 -0.759838 7 1 0 -3.183561 -2.014594 -0.567474 8 1 0 -1.219020 -2.377379 0.921747 9 1 0 -2.332701 2.200221 -0.791219 10 1 0 -3.730198 0.229101 -1.410833 11 8 0 1.824162 -1.447620 -1.196288 12 8 0 2.084038 1.077001 -0.526433 13 16 0 2.153281 -0.328344 -0.405458 14 6 0 0.446805 -0.516158 1.779158 15 1 0 1.085154 0.258857 2.178600 16 6 0 -0.176843 2.157057 0.723629 17 1 0 -0.388758 3.141435 0.330235 18 1 0 0.716985 2.134567 1.332859 19 1 0 0.687836 -1.498452 2.158301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467456 1.472243 0.000000 4 C 2.870920 2.524212 1.486064 0.000000 5 C 2.436214 2.832487 2.525892 1.471770 0.000000 6 C 1.457550 2.439568 2.875365 2.467733 1.347013 7 H 1.089517 2.133647 3.468949 3.959023 3.392644 8 H 2.130068 1.090121 2.187818 3.497152 3.922531 9 H 3.440697 3.922903 3.497833 2.186351 1.090518 10 H 2.183987 3.394806 3.962406 3.469034 2.134232 11 O 4.468617 3.732988 3.457687 4.080134 4.801014 12 O 5.156033 4.460470 3.361759 3.165800 4.193114 13 S 4.772256 3.898657 3.081623 3.491895 4.524943 14 C 3.677172 2.443917 1.347185 2.487741 3.782611 15 H 4.601883 3.453774 2.145163 2.775938 4.223205 16 C 4.214602 3.778299 2.484852 1.344646 2.440051 17 H 4.873681 4.661651 3.485818 2.138355 2.699765 18 H 4.919465 4.221893 2.774617 2.146008 3.453556 19 H 4.042689 2.700166 2.137457 3.486114 4.663168 6 7 8 9 10 6 C 0.000000 7 H 2.183774 0.000000 8 H 3.442529 2.491749 0.000000 9 H 2.130538 4.305658 5.012880 0.000000 10 H 1.088506 2.458502 4.305889 2.494441 0.000000 11 O 4.966677 5.078795 3.822497 5.545298 5.805888 12 O 5.040686 6.107966 4.994013 4.565010 5.941922 13 S 5.049962 5.599248 4.163224 5.163960 5.994735 14 C 4.222063 4.575101 2.640885 4.659528 5.308371 15 H 4.922891 5.561603 3.720032 4.926505 6.006041 16 C 3.673630 5.301884 4.656876 2.635213 4.571572 17 H 4.041771 5.933081 5.612177 2.433610 4.762167 18 H 4.602632 6.003421 4.926945 3.717068 5.562021 19 H 4.878138 4.762769 2.436736 5.612797 5.936513 11 12 13 14 15 11 O 0.000000 12 O 2.624872 0.000000 13 S 1.409436 1.412241 0.000000 14 C 3.408521 3.245680 2.778467 0.000000 15 H 3.853319 2.997387 2.857106 1.080597 0.000000 16 C 4.547944 2.800136 3.589085 2.940944 2.704208 17 H 5.318526 3.333241 4.363780 4.021881 3.728019 18 H 4.522664 2.538552 3.339254 2.701577 2.090242 19 H 3.542187 3.973680 3.176403 1.080161 1.801779 16 17 18 19 16 C 0.000000 17 H 1.081049 0.000000 18 H 1.081941 1.800474 0.000000 19 H 4.021032 5.101905 3.725725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136395 0.7278129 0.6307286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1870990115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118271095319E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050233 -0.000062211 -0.000135783 2 6 0.000053581 0.000053591 -0.000094861 3 6 -0.000218504 0.000173427 0.000095271 4 6 -0.000407615 0.000155862 0.000166850 5 6 -0.000480919 0.000038994 0.000241777 6 6 -0.000226772 -0.000059466 0.000088772 7 1 0.000027816 -0.000004751 -0.000023371 8 1 0.000020804 0.000011618 -0.000020504 9 1 -0.000058510 -0.000005898 0.000038770 10 1 -0.000020694 -0.000013041 0.000010777 11 8 0.000164258 -0.000133194 -0.000300874 12 8 0.001189961 -0.000300845 -0.000095935 13 16 0.000899335 -0.000532377 -0.000497658 14 6 -0.000303194 0.000318901 0.000242867 15 1 -0.000036576 0.000033241 0.000023994 16 6 -0.000532080 0.000251389 0.000195398 17 1 -0.000060483 0.000015014 0.000031410 18 1 -0.000042756 0.000028460 0.000009791 19 1 -0.000017883 0.000031286 0.000023311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189961 RMS 0.000276167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007797442 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.31765 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536602 -1.194566 -0.262357 2 6 0 -1.474942 -1.385378 0.544829 3 6 0 -0.608413 -0.274422 0.972201 4 6 0 -0.936377 1.079211 0.453553 5 6 0 -2.116737 1.200277 -0.417371 6 6 0 -2.868246 0.135533 -0.757836 7 1 0 -3.177752 -2.018423 -0.574138 8 1 0 -1.213255 -2.376270 0.916361 9 1 0 -2.348785 2.201610 -0.781645 10 1 0 -3.736587 0.225796 -1.408000 11 8 0 1.826914 -1.449843 -1.201410 12 8 0 2.103983 1.072545 -0.527834 13 16 0 2.160846 -0.333134 -0.409425 14 6 0 0.440137 -0.509004 1.784488 15 1 0 1.076267 0.267880 2.183768 16 6 0 -0.188843 2.162575 0.727832 17 1 0 -0.405124 3.147234 0.337647 18 1 0 0.706778 2.141332 1.334450 19 1 0 0.683506 -1.490472 2.164130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467532 1.472325 0.000000 4 C 2.871117 2.524397 1.486230 0.000000 5 C 2.436307 2.832551 2.526003 1.471876 0.000000 6 C 1.457618 2.439549 2.875402 2.467815 1.346983 7 H 1.089504 2.133634 3.469036 3.959198 3.392692 8 H 2.130035 1.090130 2.187856 3.497313 3.922603 9 H 3.440777 3.922960 3.497943 2.186411 1.090508 10 H 2.184008 3.394770 3.962455 3.469132 2.134215 11 O 4.470711 3.735740 3.469440 4.095215 4.815624 12 O 5.171586 4.472213 3.379573 3.194831 4.224097 13 S 4.778045 3.903430 3.095340 3.511728 4.544131 14 C 3.677030 2.443831 1.346957 2.487690 3.782516 15 H 4.601642 3.453701 2.144792 2.775363 4.222626 16 C 4.214599 3.778294 2.484896 1.344513 2.440140 17 H 4.873852 4.661760 3.485931 2.138313 2.700058 18 H 4.919098 4.221503 2.774314 2.145702 3.453506 19 H 4.042833 2.700385 2.137411 3.486167 4.663222 6 7 8 9 10 6 C 0.000000 7 H 2.183818 0.000000 8 H 3.442540 2.491765 0.000000 9 H 2.130512 4.305685 5.012947 0.000000 10 H 1.088521 2.458483 4.305880 2.494425 0.000000 11 O 4.975409 5.075769 3.819142 5.562892 5.814034 12 O 5.064973 6.119881 4.998409 4.600690 5.966903 13 S 5.062884 5.600710 4.161330 5.186544 6.007434 14 C 4.221876 4.574995 2.640839 4.659458 5.308195 15 H 4.922371 5.561467 3.720183 4.925847 6.005509 16 C 3.673596 5.301834 4.656831 2.635412 4.571584 17 H 4.041955 5.933197 5.612226 2.434099 4.762429 18 H 4.602357 6.002986 4.926464 3.717251 5.561816 19 H 4.878188 4.762999 2.437061 5.612829 5.936574 11 12 13 14 15 11 O 0.000000 12 O 2.625436 0.000000 13 S 1.409181 1.411803 0.000000 14 C 3.424020 3.258299 2.793747 0.000000 15 H 3.869557 3.009397 2.874401 1.080572 0.000000 16 C 4.564517 2.832298 3.611503 2.940998 2.703724 17 H 5.337022 3.368829 4.388083 4.021926 3.727380 18 H 4.536720 2.561756 3.358332 2.701465 2.089901 19 H 3.554700 3.979130 3.185145 1.080109 1.801790 16 17 18 19 16 C 0.000000 17 H 1.081006 0.000000 18 H 1.081930 1.800494 0.000000 19 H 4.021032 5.101908 3.725441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101055 0.7235225 0.6271938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8352976497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 0.000016 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119605232636E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040041 -0.000052514 -0.000118631 2 6 0.000057711 0.000050499 -0.000098592 3 6 -0.000193654 0.000158877 0.000072741 4 6 -0.000373576 0.000142529 0.000142664 5 6 -0.000451065 0.000034728 0.000226584 6 6 -0.000223403 -0.000054480 0.000098793 7 1 0.000024960 -0.000003186 -0.000020346 8 1 0.000020360 0.000012333 -0.000021184 9 1 -0.000054454 -0.000007017 0.000036798 10 1 -0.000020966 -0.000012176 0.000012846 11 8 0.000151627 -0.000108514 -0.000279431 12 8 0.001088135 -0.000288477 -0.000062308 13 16 0.000823710 -0.000491896 -0.000418655 14 6 -0.000266000 0.000292676 0.000199606 15 1 -0.000033652 0.000030192 0.000020914 16 6 -0.000481555 0.000228319 0.000156712 17 1 -0.000054602 0.000013040 0.000026324 18 1 -0.000038950 0.000026249 0.000006662 19 1 -0.000014667 0.000028818 0.000018506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088135 RMS 0.000251405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008581661 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.58354 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535611 -1.196124 -0.265082 2 6 0 -1.473582 -1.384290 0.542171 3 6 0 -0.612864 -0.270420 0.973929 4 6 0 -0.945348 1.082912 0.456962 5 6 0 -2.127767 1.201413 -0.411684 6 6 0 -2.874217 0.134196 -0.755416 7 1 0 -3.172109 -2.022172 -0.580533 8 1 0 -1.207023 -2.375132 0.910383 9 1 0 -2.365327 2.202953 -0.771784 10 1 0 -3.743676 0.222527 -1.404373 11 8 0 1.829700 -1.451861 -1.206633 12 8 0 2.123982 1.067941 -0.528767 13 16 0 2.168452 -0.338015 -0.413073 14 6 0 0.433735 -0.501813 1.789301 15 1 0 1.067387 0.276981 2.188747 16 6 0 -0.200734 2.168075 0.731492 17 1 0 -0.421368 3.152932 0.344366 18 1 0 0.696697 2.148186 1.335461 19 1 0 0.679617 -1.482492 2.169226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347208 0.000000 3 C 2.467596 1.472398 0.000000 4 C 2.871286 2.524555 1.486374 0.000000 5 C 2.436393 2.832607 2.526093 1.471972 0.000000 6 C 1.457680 2.439531 2.875424 2.467885 1.346956 7 H 1.089493 2.133624 3.469109 3.959344 3.392737 8 H 2.130006 1.090138 2.187893 3.497447 3.922666 9 H 3.440852 3.923009 3.498029 2.186469 1.090499 10 H 2.184028 3.394735 3.962487 3.469218 2.134201 11 O 4.473014 3.738255 3.480916 4.110172 4.830461 12 O 5.187227 4.483616 3.397003 3.223767 4.255455 13 S 4.783979 3.907888 3.108708 3.531536 4.563698 14 C 3.676897 2.443758 1.346753 2.487639 3.782408 15 H 4.601403 3.453630 2.144452 2.774835 4.222065 16 C 4.214575 3.778265 2.484931 1.344395 2.440235 17 H 4.873986 4.661831 3.486023 2.138275 2.700340 18 H 4.918735 4.221114 2.774042 2.145433 3.453475 19 H 4.042963 2.700595 2.137373 3.486210 4.663245 6 7 8 9 10 6 C 0.000000 7 H 2.183860 0.000000 8 H 3.442550 2.491781 0.000000 9 H 2.130491 4.305711 5.013004 0.000000 10 H 1.088535 2.458470 4.305873 2.494414 0.000000 11 O 4.984577 5.073002 3.815216 5.580772 5.822818 12 O 5.089719 6.131889 5.002150 4.636939 5.992565 13 S 5.076287 5.602323 4.158752 5.209640 6.020810 14 C 4.221686 4.574900 2.640816 4.659363 5.308012 15 H 4.921862 5.561326 3.720331 4.925204 6.004982 16 C 3.673564 5.301759 4.656754 2.635625 4.571600 17 H 4.042123 5.933272 5.612230 2.434590 4.762678 18 H 4.602102 6.002547 4.925977 3.717455 5.561634 19 H 4.878211 4.763215 2.437397 5.612818 5.936601 11 12 13 14 15 11 O 0.000000 12 O 2.625930 0.000000 13 S 1.408951 1.411409 0.000000 14 C 3.439030 3.270245 2.808296 0.000000 15 H 3.885695 3.021075 2.891372 1.080552 0.000000 16 C 4.580713 2.864062 3.633670 2.941056 2.703324 17 H 5.355093 3.404167 4.412209 4.021965 3.726826 18 H 4.550415 2.584457 3.377074 2.701409 2.089716 19 H 3.566518 3.983725 3.192918 1.080061 1.801803 16 17 18 19 16 C 0.000000 17 H 1.080967 0.000000 18 H 1.081922 1.800515 0.000000 19 H 4.021037 5.101906 3.725221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070020 0.7192623 0.6236269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4911993886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000533 0.000284 0.000202 Rot= 1.000000 -0.000009 0.000010 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120821262631E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030900 -0.000043697 -0.000103565 2 6 0.000059894 0.000047578 -0.000100865 3 6 -0.000171613 0.000145161 0.000053497 4 6 -0.000342005 0.000129980 0.000121141 5 6 -0.000422581 0.000030918 0.000212869 6 6 -0.000218808 -0.000050210 0.000106551 7 1 0.000022323 -0.000001774 -0.000017719 8 1 0.000019643 0.000013111 -0.000021656 9 1 -0.000050546 -0.000008089 0.000035059 10 1 -0.000020893 -0.000011444 0.000014580 11 8 0.000140645 -0.000086996 -0.000258306 12 8 0.000993462 -0.000275723 -0.000032781 13 16 0.000754983 -0.000452708 -0.000351764 14 6 -0.000233556 0.000268040 0.000162715 15 1 -0.000030972 0.000027255 0.000018077 16 6 -0.000434395 0.000206752 0.000122203 17 1 -0.000049162 0.000011209 0.000021925 18 1 -0.000035320 0.000024061 0.000003563 19 1 -0.000011999 0.000026575 0.000014476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993462 RMS 0.000228980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009531732 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.84943 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534766 -1.197621 -0.267672 2 6 0 -1.472045 -1.383172 0.539214 3 6 0 -0.617190 -0.266395 0.975310 4 6 0 -0.954344 1.086601 0.460133 5 6 0 -2.139104 1.202539 -0.405816 6 6 0 -2.880616 0.132889 -0.752572 7 1 0 -3.166651 -2.025833 -0.586669 8 1 0 -1.200360 -2.373962 0.903823 9 1 0 -2.382323 2.204251 -0.761601 10 1 0 -3.751464 0.219297 -1.399948 11 8 0 1.832533 -1.453675 -1.211938 12 8 0 2.143997 1.063203 -0.529207 13 16 0 2.176104 -0.342970 -0.416417 14 6 0 0.427583 -0.494604 1.793613 15 1 0 1.058529 0.286131 2.193514 16 6 0 -0.212470 2.173535 0.734569 17 1 0 -0.437449 3.158517 0.350375 18 1 0 0.686837 2.155076 1.335777 19 1 0 0.676134 -1.474527 2.173625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467648 1.472463 0.000000 4 C 2.871430 2.524687 1.486499 0.000000 5 C 2.436473 2.832658 2.526163 1.472061 0.000000 6 C 1.457737 2.439513 2.875431 2.467943 1.346934 7 H 1.089482 2.133616 3.469172 3.959462 3.392779 8 H 2.129981 1.090146 2.187930 3.497554 3.922723 9 H 3.440921 3.923051 3.498092 2.186526 1.090489 10 H 2.184046 3.394703 3.962502 3.469293 2.134190 11 O 4.475545 3.740553 3.492110 4.124985 4.845534 12 O 5.202937 4.494667 3.414023 3.252546 4.287142 13 S 4.790079 3.912064 3.121740 3.551298 4.583637 14 C 3.676771 2.443697 1.346569 2.487589 3.782283 15 H 4.601166 3.453561 2.144141 2.774351 4.221514 16 C 4.214528 3.778208 2.484958 1.344291 2.440334 17 H 4.874081 4.661865 3.486097 2.138238 2.700611 18 H 4.918369 4.220720 2.773796 2.145196 3.453464 19 H 4.043079 2.700799 2.137341 3.486243 4.663235 6 7 8 9 10 6 C 0.000000 7 H 2.183901 0.000000 8 H 3.442559 2.491799 0.000000 9 H 2.130473 4.305738 5.013054 0.000000 10 H 1.088548 2.458462 4.305866 2.494409 0.000000 11 O 4.994194 5.070519 3.810749 5.598949 5.832255 12 O 5.114891 6.143975 5.005238 4.673710 6.018872 13 S 5.090173 5.604110 4.155535 5.233235 6.034860 14 C 4.221491 4.574814 2.640817 4.659239 5.307817 15 H 4.921359 5.561182 3.720481 4.924566 6.004454 16 C 3.673531 5.301655 4.656641 2.635855 4.571617 17 H 4.042274 5.933302 5.612189 2.435086 4.762912 18 H 4.601865 6.002097 4.925473 3.717681 5.561469 19 H 4.878205 4.763419 2.437747 5.612764 5.936589 11 12 13 14 15 11 O 0.000000 12 O 2.626368 0.000000 13 S 1.408744 1.411055 0.000000 14 C 3.453554 3.281513 2.822153 0.000000 15 H 3.901681 3.032374 2.908003 1.080537 0.000000 16 C 4.596475 2.895325 3.655524 2.941123 2.703008 17 H 5.372705 3.439167 4.436107 4.022003 3.726355 18 H 4.563612 2.606466 3.395340 2.701413 2.089695 19 H 3.577671 3.987480 3.199789 1.080017 1.801815 16 17 18 19 16 C 0.000000 17 H 1.080930 0.000000 18 H 1.081917 1.800536 0.000000 19 H 4.021051 5.101902 3.725067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043335 0.7150329 0.6200328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1550698795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000534 0.000284 0.000185 Rot= 1.000000 -0.000008 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121929977676E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022735 -0.000035646 -0.000090362 2 6 0.000060403 0.000044793 -0.000101951 3 6 -0.000152130 0.000132216 0.000037164 4 6 -0.000312731 0.000118177 0.000101967 5 6 -0.000395471 0.000027528 0.000200568 6 6 -0.000213236 -0.000046555 0.000112456 7 1 0.000019902 -0.000000492 -0.000015446 8 1 0.000018693 0.000013938 -0.000021953 9 1 -0.000046787 -0.000009137 0.000033559 10 1 -0.000020522 -0.000010825 0.000016047 11 8 0.000131134 -0.000068095 -0.000237827 12 8 0.000905247 -0.000262632 -0.000006903 13 16 0.000692553 -0.000415048 -0.000294987 14 6 -0.000205318 0.000244889 0.000131378 15 1 -0.000028519 0.000024444 0.000015492 16 6 -0.000390178 0.000186506 0.000091118 17 1 -0.000044086 0.000009510 0.000018073 18 1 -0.000031889 0.000021910 0.000000499 19 1 -0.000009801 0.000024519 0.000011108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905247 RMS 0.000208610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010673166 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 6.11532 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534082 -1.199057 -0.270131 2 6 0 -1.470352 -1.382024 0.535962 3 6 0 -0.621393 -0.262362 0.976349 4 6 0 -0.963345 1.090268 0.463057 5 6 0 -2.150746 1.203653 -0.399747 6 6 0 -2.887444 0.131615 -0.749298 7 1 0 -3.161396 -2.029398 -0.592562 8 1 0 -1.193299 -2.372758 0.896686 9 1 0 -2.399770 2.205508 -0.751054 10 1 0 -3.759950 0.216112 -1.394711 11 8 0 1.835426 -1.455281 -1.217311 12 8 0 2.163984 1.058346 -0.529128 13 16 0 2.183808 -0.347981 -0.419470 14 6 0 0.421665 -0.487397 1.797440 15 1 0 1.049703 0.295299 2.198054 16 6 0 -0.223998 2.178929 0.737012 17 1 0 -0.453315 3.163970 0.355641 18 1 0 0.677300 2.161951 1.335269 19 1 0 0.673021 -1.466592 2.177363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467689 1.472520 0.000000 4 C 2.871548 2.524797 1.486609 0.000000 5 C 2.436548 2.832704 2.526215 1.472144 0.000000 6 C 1.457791 2.439497 2.875424 2.467991 1.346914 7 H 1.089472 2.133609 3.469224 3.959554 3.392817 8 H 2.129961 1.090153 2.187966 3.497636 3.922774 9 H 3.440987 3.923087 3.498132 2.186583 1.090478 10 H 2.184064 3.394672 3.962500 3.469359 2.134182 11 O 4.478325 3.742660 3.503021 4.139634 4.860854 12 O 5.218695 4.505356 3.430606 3.281103 4.319114 13 S 4.796365 3.915991 3.134452 3.570992 4.603945 14 C 3.676650 2.443648 1.346403 2.487540 3.782139 15 H 4.600929 3.453497 2.143854 2.773906 4.220965 16 C 4.214453 3.778122 2.484976 1.344198 2.440438 17 H 4.874135 4.661861 3.486156 2.138203 2.700875 18 H 4.917993 4.220315 2.773575 2.144988 3.453470 19 H 4.043181 2.700999 2.137314 3.486269 4.663192 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.442567 2.491819 0.000000 9 H 2.130460 4.305765 5.013097 0.000000 10 H 1.088561 2.458459 4.305862 2.494410 0.000000 11 O 5.004275 5.068348 3.805775 5.617442 5.842367 12 O 5.140451 6.156124 5.007672 4.710954 6.045791 13 S 5.104546 5.606097 4.151728 5.257323 6.049591 14 C 4.221286 4.574736 2.640844 4.659084 5.307604 15 H 4.920854 5.561035 3.720638 4.923922 6.003915 16 C 3.673494 5.301517 4.656490 2.636102 4.571636 17 H 4.042407 5.933284 5.612100 2.435593 4.763133 18 H 4.601639 6.001627 4.924945 3.717930 5.561319 19 H 4.878168 4.763610 2.438118 5.612664 5.936534 11 12 13 14 15 11 O 0.000000 12 O 2.626760 0.000000 13 S 1.408557 1.410735 0.000000 14 C 3.467599 3.292100 2.835362 0.000000 15 H 3.917475 3.043253 2.924284 1.080525 0.000000 16 C 4.611734 2.925966 3.676990 2.941204 2.702780 17 H 5.389805 3.473719 4.459710 4.022047 3.725967 18 H 4.576165 2.627575 3.412980 2.701480 2.089850 19 H 3.588192 3.990411 3.205825 1.079974 1.801826 16 17 18 19 16 C 0.000000 17 H 1.080896 0.000000 18 H 1.081914 1.800556 0.000000 19 H 4.021079 5.101903 3.724979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021061 0.7108345 0.6164161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8271748264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000535 0.000284 0.000167 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122940955691E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015436 -0.000028276 -0.000078771 2 6 0.000059517 0.000042103 -0.000102128 3 6 -0.000134928 0.000119986 0.000023342 4 6 -0.000285577 0.000107103 0.000084795 5 6 -0.000369690 0.000024527 0.000189604 6 6 -0.000206969 -0.000043417 0.000116913 7 1 0.000017675 0.000000683 -0.000013476 8 1 0.000017558 0.000014804 -0.000022123 9 1 -0.000043159 -0.000010188 0.000032284 10 1 -0.000019892 -0.000010310 0.000017314 11 8 0.000122940 -0.000051359 -0.000218217 12 8 0.000822992 -0.000249263 0.000015741 13 16 0.000635829 -0.000379096 -0.000246624 14 6 -0.000180814 0.000223128 0.000104868 15 1 -0.000026286 0.000021770 0.000013164 16 6 -0.000348608 0.000167435 0.000062880 17 1 -0.000039327 0.000007941 0.000014664 18 1 -0.000028689 0.000019805 -0.000002536 19 1 -0.000008009 0.000022627 0.000008307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822992 RMS 0.000190069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012038830 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 6.38121 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533572 -1.200428 -0.272462 2 6 0 -1.468525 -1.380850 0.532416 3 6 0 -0.625477 -0.258334 0.977046 4 6 0 -0.972331 1.093899 0.465724 5 6 0 -2.162693 1.204757 -0.393451 6 6 0 -2.894706 0.130376 -0.745581 7 1 0 -3.156365 -2.032856 -0.598225 8 1 0 -1.185876 -2.371518 0.888973 9 1 0 -2.417670 2.206727 -0.740096 10 1 0 -3.769144 0.212980 -1.388641 11 8 0 1.838396 -1.456671 -1.222739 12 8 0 2.183898 1.053388 -0.528503 13 16 0 2.191570 -0.353029 -0.422244 14 6 0 0.415960 -0.480214 1.800802 15 1 0 1.040914 0.304454 2.202358 16 6 0 -0.235258 2.184229 0.738759 17 1 0 -0.468900 3.169271 0.360116 18 1 0 0.668195 2.168754 1.333797 19 1 0 0.670236 -1.458707 2.180477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467720 1.472572 0.000000 4 C 2.871642 2.524883 1.486705 0.000000 5 C 2.436617 2.832748 2.526248 1.472220 0.000000 6 C 1.457841 2.439482 2.875403 2.468027 1.346898 7 H 1.089463 2.133604 3.469266 3.959619 3.392853 8 H 2.129945 1.090159 2.188002 3.497693 3.922821 9 H 3.441049 3.923119 3.498151 2.186639 1.090468 10 H 2.184082 3.394642 3.962481 3.469416 2.134176 11 O 4.481382 3.744601 3.513650 4.154094 4.876436 12 O 5.234479 4.515667 3.446720 3.309367 4.351322 13 S 4.802862 3.919704 3.146860 3.590593 4.624622 14 C 3.676530 2.443611 1.346252 2.487492 3.781973 15 H 4.600690 3.453438 2.143589 2.773496 4.220411 16 C 4.214347 3.778003 2.484987 1.344115 2.440548 17 H 4.874146 4.661817 3.486200 2.138169 2.701132 18 H 4.917598 4.219890 2.773376 2.144806 3.453492 19 H 4.043267 2.701197 2.137291 3.486288 4.663114 6 7 8 9 10 6 C 0.000000 7 H 2.183976 0.000000 8 H 3.442577 2.491842 0.000000 9 H 2.130452 4.305793 5.013133 0.000000 10 H 1.088573 2.458461 4.305859 2.494417 0.000000 11 O 5.014843 5.066522 3.800328 5.636268 5.853183 12 O 5.166362 6.168320 5.009451 4.748620 6.073288 13 S 5.119417 5.608315 4.147376 5.281900 6.065014 14 C 4.221066 4.574662 2.640899 4.658892 5.307368 15 H 4.920341 5.560884 3.720806 4.923259 6.003357 16 C 3.673451 5.301339 4.656294 2.636369 4.571652 17 H 4.042522 5.933213 5.611960 2.436117 4.763341 18 H 4.601420 6.001125 4.924381 3.718204 5.561178 19 H 4.878095 4.763792 2.438516 5.612514 5.936433 11 12 13 14 15 11 O 0.000000 12 O 2.627115 0.000000 13 S 1.408386 1.410446 0.000000 14 C 3.481176 3.301999 2.847963 0.000000 15 H 3.933043 3.053672 2.940208 1.080517 0.000000 16 C 4.626410 2.955853 3.697985 2.941305 2.702645 17 H 5.406328 3.507697 4.482944 4.022101 3.725664 18 H 4.587914 2.647557 3.429831 2.701619 2.090200 19 H 3.598122 3.992539 3.211096 1.079935 1.801837 16 17 18 19 16 C 0.000000 17 H 1.080864 0.000000 18 H 1.081913 1.800576 0.000000 19 H 4.021126 5.101914 3.724963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003290 0.7066669 0.6127816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5078124979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000535 0.000282 0.000148 Rot= 1.000000 -0.000003 -0.000006 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123862845227E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008870 -0.000021487 -0.000068544 2 6 0.000057500 0.000039469 -0.000101669 3 6 -0.000119747 0.000108422 0.000011674 4 6 -0.000260363 0.000096782 0.000069317 5 6 -0.000345172 0.000021906 0.000179882 6 6 -0.000200278 -0.000040753 0.000120279 7 1 0.000015627 0.000001755 -0.000011775 8 1 0.000016274 0.000015702 -0.000022209 9 1 -0.000039649 -0.000011257 0.000031224 10 1 -0.000019046 -0.000009890 0.000018453 11 8 0.000115943 -0.000036415 -0.000199612 12 8 0.000746348 -0.000235665 0.000035540 13 16 0.000584259 -0.000345012 -0.000205275 14 6 -0.000159622 0.000202692 0.000082527 15 1 -0.000024256 0.000019238 0.000011082 16 6 -0.000309486 0.000149389 0.000037024 17 1 -0.000034854 0.000006497 0.000011619 18 1 -0.000025775 0.000017755 -0.000005539 19 1 -0.000006572 0.000020873 0.000006002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746348 RMS 0.000173182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013661977 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 6.64709 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533254 -1.201731 -0.274666 2 6 0 -1.466583 -1.379653 0.528572 3 6 0 -0.629446 -0.254327 0.977402 4 6 0 -0.981280 1.097480 0.468116 5 6 0 -2.174946 1.205849 -0.386903 6 6 0 -2.902413 0.129179 -0.741399 7 1 0 -3.151586 -2.036197 -0.603668 8 1 0 -1.178125 -2.370245 0.880675 9 1 0 -2.436021 2.207911 -0.728675 10 1 0 -3.779060 0.209913 -1.381701 11 8 0 1.841461 -1.457835 -1.228212 12 8 0 2.203687 1.048349 -0.527298 13 16 0 2.199397 -0.358095 -0.424742 14 6 0 0.410447 -0.473079 1.803715 15 1 0 1.032162 0.313561 2.206422 16 6 0 -0.246179 2.189402 0.739735 17 1 0 -0.484126 3.174393 0.363733 18 1 0 0.659641 2.175426 1.331207 19 1 0 0.667735 -1.450892 2.183006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467739 1.472619 0.000000 4 C 2.871710 2.524947 1.486788 0.000000 5 C 2.436683 2.832789 2.526264 1.472291 0.000000 6 C 1.457888 2.439468 2.875367 2.468053 1.346883 7 H 1.089453 2.133600 3.469299 3.959656 3.392885 8 H 2.129933 1.090165 2.188040 3.497723 3.922863 9 H 3.441109 3.923148 3.498146 2.186696 1.090457 10 H 2.184100 3.394615 3.962443 3.469463 2.134173 11 O 4.484749 3.746406 3.523996 4.168336 4.892294 12 O 5.250266 4.525587 3.462329 3.337255 4.383713 13 S 4.809598 3.923238 3.158975 3.610069 4.645667 14 C 3.676409 2.443585 1.346114 2.487445 3.781781 15 H 4.600446 3.453387 2.143345 2.773118 4.219840 16 C 4.214203 3.777847 2.484993 1.344041 2.440662 17 H 4.874109 4.661729 3.486233 2.138136 2.701387 18 H 4.917173 4.219435 2.773196 2.144648 3.453529 19 H 4.043337 2.701397 2.137271 3.486301 4.662997 6 7 8 9 10 6 C 0.000000 7 H 2.184012 0.000000 8 H 3.442588 2.491869 0.000000 9 H 2.130448 4.305822 5.013165 0.000000 10 H 1.088584 2.458468 4.305859 2.494433 0.000000 11 O 5.025927 5.065084 3.794442 5.655447 5.864742 12 O 5.192588 6.180550 5.010571 4.786650 6.101331 13 S 5.134800 5.610798 4.142525 5.306963 6.081147 14 C 4.220825 4.574594 2.640985 4.658657 5.307101 15 H 4.919809 5.560729 3.720993 4.922565 6.002768 16 C 3.673399 5.301114 4.656047 2.636661 4.571665 17 H 4.042617 5.933080 5.611762 2.436665 4.763535 18 H 4.601201 6.000579 4.923767 3.718506 5.561041 19 H 4.877984 4.763963 2.438950 5.612310 5.936278 11 12 13 14 15 11 O 0.000000 12 O 2.627441 0.000000 13 S 1.408229 1.410184 0.000000 14 C 3.494299 3.311204 2.859997 0.000000 15 H 3.948356 3.063593 2.955771 1.080511 0.000000 16 C 4.640409 2.984831 3.718412 2.941431 2.702611 17 H 5.422193 3.540951 4.505714 4.022171 3.725452 18 H 4.598685 2.666162 3.445712 2.701840 2.090768 19 H 3.607504 3.993883 3.215672 1.079897 1.801846 16 17 18 19 16 C 0.000000 17 H 1.080834 0.000000 18 H 1.081916 1.800596 0.000000 19 H 4.021195 5.101940 3.725024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990152 0.7025305 0.6091347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1973506248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000534 0.000280 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124703613803E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002916 -0.000015207 -0.000059455 2 6 0.000054570 0.000036861 -0.000100816 3 6 -0.000106331 0.000097480 0.000001811 4 6 -0.000236939 0.000087277 0.000055269 5 6 -0.000321851 0.000019660 0.000171342 6 6 -0.000193401 -0.000038535 0.000122854 7 1 0.000013724 0.000002739 -0.000010295 8 1 0.000014874 0.000016638 -0.000022252 9 1 -0.000036240 -0.000012354 0.000030371 10 1 -0.000018007 -0.000009562 0.000019524 11 8 0.000110027 -0.000022988 -0.000182118 12 8 0.000675082 -0.000221886 0.000052843 13 16 0.000537366 -0.000312906 -0.000169754 14 6 -0.000141376 0.000183525 0.000063787 15 1 -0.000022426 0.000016855 0.000009237 16 6 -0.000272712 0.000132236 0.000013196 17 1 -0.000030638 0.000005174 0.000008874 18 1 -0.000023205 0.000015757 -0.000008534 19 1 -0.000005434 0.000019235 0.000004115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675082 RMS 0.000157820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015593520 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 6.91297 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533152 -1.202960 -0.276742 2 6 0 -1.464550 -1.378440 0.524425 3 6 0 -0.633302 -0.250361 0.977413 4 6 0 -0.990162 1.100993 0.470213 5 6 0 -2.187501 1.206930 -0.380077 6 6 0 -2.910576 0.128031 -0.736728 7 1 0 -3.147090 -2.039406 -0.608898 8 1 0 -1.170078 -2.368945 0.871777 9 1 0 -2.454816 2.209064 -0.716737 10 1 0 -3.789722 0.206926 -1.373842 11 8 0 1.844643 -1.458756 -1.233720 12 8 0 2.223293 1.043253 -0.525479 13 16 0 2.207293 -0.363157 -0.426968 14 6 0 0.405104 -0.466022 1.806197 15 1 0 1.023445 0.322582 2.210245 16 6 0 -0.256682 2.194412 0.739854 17 1 0 -0.498902 3.179303 0.366410 18 1 0 0.651762 2.181899 1.327332 19 1 0 0.665470 -1.443174 2.184988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467748 1.472662 0.000000 4 C 2.871752 2.524989 1.486861 0.000000 5 C 2.436744 2.832828 2.526263 1.472357 0.000000 6 C 1.457934 2.439457 2.875315 2.468067 1.346871 7 H 1.089444 2.133598 3.469322 3.959662 3.392914 8 H 2.129927 1.090169 2.188078 3.497726 3.922903 9 H 3.441168 3.923174 3.498117 2.186752 1.090445 10 H 2.184119 3.394588 3.962385 3.469500 2.134172 11 O 4.488466 3.748104 3.534055 4.182322 4.908439 12 O 5.266034 4.535094 3.477392 3.364673 4.416224 13 S 4.816603 3.926625 3.170803 3.629378 4.667075 14 C 3.676284 2.443573 1.345987 2.487399 3.781555 15 H 4.600192 3.453344 2.143117 2.772769 4.219243 16 C 4.214014 3.777648 2.484993 1.343973 2.440784 17 H 4.874018 4.661595 3.486256 2.138103 2.701641 18 H 4.916706 4.218939 2.773035 2.144510 3.453581 19 H 4.043390 2.701600 2.137253 3.486309 4.662837 6 7 8 9 10 6 C 0.000000 7 H 2.184047 0.000000 8 H 3.442602 2.491901 0.000000 9 H 2.130450 4.305853 5.013192 0.000000 10 H 1.088594 2.458480 4.305863 2.494457 0.000000 11 O 5.037559 5.064085 3.788153 5.674991 5.877091 12 O 5.219087 6.192799 5.011026 4.824977 6.129886 13 S 5.150709 5.613585 4.137216 5.332500 6.098013 14 C 4.220557 4.574528 2.641108 4.658371 5.306795 15 H 4.919250 5.560568 3.721203 4.921823 6.002136 16 C 3.673333 5.300830 4.655740 2.636980 4.571671 17 H 4.042691 5.932879 5.611500 2.437247 4.763717 18 H 4.600975 5.999973 4.923090 3.718842 5.560903 19 H 4.877829 4.764127 2.439428 5.612044 5.936063 11 12 13 14 15 11 O 0.000000 12 O 2.627743 0.000000 13 S 1.408085 1.409947 0.000000 14 C 3.506978 3.319705 2.871497 0.000000 15 H 3.963386 3.072977 2.970964 1.080508 0.000000 16 C 4.653622 3.012724 3.738155 2.941591 2.702688 17 H 5.437298 3.573307 4.527910 4.022264 3.725335 18 H 4.608289 2.683120 3.460427 2.702154 2.091589 19 H 3.616387 3.994466 3.219622 1.079860 1.801854 16 17 18 19 16 C 0.000000 17 H 1.080806 0.000000 18 H 1.081923 1.800615 0.000000 19 H 4.021294 5.101988 3.725173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981815 0.6984264 0.6054814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8962630318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125470750570E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002506 -0.000009368 -0.000051306 2 6 0.000050889 0.000034260 -0.000099777 3 6 -0.000094474 0.000087143 -0.000006529 4 6 -0.000215181 0.000078682 0.000042435 5 6 -0.000299642 0.000017804 0.000163917 6 6 -0.000186572 -0.000036748 0.000124917 7 1 0.000011948 0.000003628 -0.000009012 8 1 0.000013382 0.000017613 -0.000022289 9 1 -0.000032913 -0.000013486 0.000029713 10 1 -0.000016785 -0.000009326 0.000020585 11 8 0.000105101 -0.000010821 -0.000165765 12 8 0.000609020 -0.000208029 0.000067969 13 16 0.000494740 -0.000282854 -0.000139124 14 6 -0.000125738 0.000165584 0.000048122 15 1 -0.000020779 0.000014621 0.000007607 16 6 -0.000238217 0.000115821 -0.000008897 17 1 -0.000026674 0.000003973 0.000006383 18 1 -0.000021048 0.000013806 -0.000011538 19 1 -0.000004551 0.000017696 0.000002589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609020 RMS 0.000143889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017897247 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 7.17884 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533291 -1.204111 -0.278684 2 6 0 -1.462449 -1.377219 0.519969 3 6 0 -0.637048 -0.246459 0.977072 4 6 0 -0.998942 1.104417 0.471988 5 6 0 -2.200349 1.207998 -0.372944 6 6 0 -2.919211 0.126940 -0.731534 7 1 0 -3.142921 -2.042468 -0.613915 8 1 0 -1.161772 -2.367625 0.862260 9 1 0 -2.474042 2.210189 -0.704228 10 1 0 -3.801154 0.204040 -1.365007 11 8 0 1.847962 -1.459416 -1.239254 12 8 0 2.242650 1.038129 -0.523009 13 16 0 2.215262 -0.368192 -0.428918 14 6 0 0.399907 -0.459077 1.808266 15 1 0 1.014760 0.331470 2.213830 16 6 0 -0.266678 2.199215 0.739016 17 1 0 -0.513119 3.183965 0.368050 18 1 0 0.644693 2.188102 1.321994 19 1 0 0.663390 -1.435586 2.186459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467744 1.472701 0.000000 4 C 2.871766 2.525007 1.486924 0.000000 5 C 2.436802 2.832867 2.526242 1.472420 0.000000 6 C 1.457979 2.439449 2.875244 2.468068 1.346861 7 H 1.089436 2.133597 3.469335 3.959636 3.392939 8 H 2.129926 1.090172 2.188119 3.497700 3.922939 9 H 3.441227 3.923197 3.498062 2.186810 1.090433 10 H 2.184139 3.394563 3.962304 3.469528 2.134173 11 O 4.492578 3.749726 3.543818 4.196004 4.924877 12 O 5.281756 4.544168 3.491858 3.391508 4.448777 13 S 4.823908 3.929895 3.182342 3.648467 4.688830 14 C 3.676151 2.443576 1.345869 2.487354 3.781289 15 H 4.599924 3.453310 2.142905 2.772446 4.218605 16 C 4.213772 3.777397 2.484988 1.343911 2.440913 17 H 4.873866 4.661406 3.486270 2.138071 2.701900 18 H 4.916184 4.218389 2.772890 2.144392 3.453648 19 H 4.043425 2.701812 2.137236 3.486312 4.662626 6 7 8 9 10 6 C 0.000000 7 H 2.184081 0.000000 8 H 3.442620 2.491941 0.000000 9 H 2.130457 4.305885 5.013215 0.000000 10 H 1.088603 2.458497 4.305870 2.494491 0.000000 11 O 5.049777 5.063587 3.781495 5.694908 5.890281 12 O 5.245813 6.205055 5.010810 4.863512 6.158915 13 S 5.167160 5.616720 4.131493 5.358490 6.115633 14 C 4.220254 4.574463 2.641273 4.658024 5.306439 15 H 4.918651 5.560399 3.721445 4.921015 6.001445 16 C 3.673251 5.300478 4.655364 2.637335 4.571669 17 H 4.042742 5.932597 5.611163 2.437876 4.763886 18 H 4.600736 5.999290 4.922329 3.719217 5.560758 19 H 4.877623 4.764284 2.439963 5.611705 5.935776 11 12 13 14 15 11 O 0.000000 12 O 2.628026 0.000000 13 S 1.407951 1.409731 0.000000 14 C 3.519221 3.327487 2.882493 0.000000 15 H 3.978102 3.081780 2.985774 1.080505 0.000000 16 C 4.665923 3.039335 3.757083 2.941793 2.702892 17 H 5.451525 3.604562 4.549400 4.022387 3.725325 18 H 4.616518 2.698136 3.473761 2.702580 2.092703 19 H 3.624816 3.994314 3.223016 1.079826 1.801859 16 17 18 19 16 C 0.000000 17 H 1.080779 0.000000 18 H 1.081935 1.800634 0.000000 19 H 4.021429 5.102062 3.725422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978488 0.6943572 0.6018292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6051687558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126171423148E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007472 -0.000003923 -0.000043923 2 6 0.000046589 0.000031646 -0.000098732 3 6 -0.000083984 0.000077403 -0.000013602 4 6 -0.000194964 0.000071134 0.000030641 5 6 -0.000278483 0.000016358 0.000157598 6 6 -0.000179951 -0.000035383 0.000126649 7 1 0.000010276 0.000004424 -0.000007891 8 1 0.000011809 0.000018630 -0.000022341 9 1 -0.000029655 -0.000014650 0.000029242 10 1 -0.000015381 -0.000009181 0.000021686 11 8 0.000101078 0.000000253 -0.000150594 12 8 0.000548030 -0.000194146 0.000081210 13 16 0.000456041 -0.000254929 -0.000112585 14 6 -0.000112399 0.000148839 0.000035074 15 1 -0.000019308 0.000012541 0.000006176 16 6 -0.000206011 0.000099971 -0.000029497 17 1 -0.000022951 0.000002886 0.000004103 18 1 -0.000019382 0.000011888 -0.000014584 19 1 -0.000003882 0.000016237 0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548030 RMS 0.000131324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020649856 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 7.44471 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533702 -1.205176 -0.280484 2 6 0 -1.460305 -1.376001 0.515195 3 6 0 -0.640680 -0.242649 0.976373 4 6 0 -1.007577 1.107729 0.473410 5 6 0 -2.213475 1.209053 -0.365481 6 6 0 -2.928328 0.125919 -0.725783 7 1 0 -3.139127 -2.045361 -0.618713 8 1 0 -1.153249 -2.366298 0.852104 9 1 0 -2.493669 2.211290 -0.691099 10 1 0 -3.813381 0.201279 -1.355128 11 8 0 1.851441 -1.459792 -1.244803 12 8 0 2.261681 1.033011 -0.519848 13 16 0 2.223299 -0.373171 -0.430586 14 6 0 0.394837 -0.452285 1.809934 15 1 0 1.006106 0.340174 2.217179 16 6 0 -0.276065 2.203763 0.737117 17 1 0 -0.526656 3.188336 0.368540 18 1 0 0.638575 2.193955 1.315007 19 1 0 0.661443 -1.428168 2.187457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467727 1.472738 0.000000 4 C 2.871749 2.525000 1.486979 0.000000 5 C 2.436857 2.832907 2.526202 1.472479 0.000000 6 C 1.458025 2.439443 2.875154 2.468055 1.346852 7 H 1.089427 2.133597 3.469338 3.959573 3.392959 8 H 2.129932 1.090173 2.188162 3.497641 3.922974 9 H 3.441286 3.923219 3.497978 2.186869 1.090420 10 H 2.184160 3.394538 3.962196 3.469544 2.134176 11 O 4.497135 3.751303 3.553270 4.209324 4.941608 12 O 5.297403 4.552783 3.505665 3.417630 4.481278 13 S 4.831544 3.933078 3.193579 3.667265 4.710906 14 C 3.676008 2.443595 1.345760 2.487309 3.780975 15 H 4.599638 3.453287 2.142706 2.772145 4.217912 16 C 4.213467 3.777087 2.484979 1.343853 2.441051 17 H 4.873645 4.661157 3.486276 2.138038 2.702168 18 H 4.915590 4.217770 2.772762 2.144292 3.453732 19 H 4.043441 2.702036 2.137219 3.486311 4.662358 6 7 8 9 10 6 C 0.000000 7 H 2.184115 0.000000 8 H 3.442641 2.491991 0.000000 9 H 2.130470 4.305919 5.013234 0.000000 10 H 1.088611 2.458519 4.305883 2.494538 0.000000 11 O 5.062614 5.063660 3.774510 5.715192 5.904366 12 O 5.272705 6.217306 5.009920 4.902145 6.188365 13 S 5.184158 5.620252 4.125399 5.384895 6.134026 14 C 4.219906 4.574399 2.641487 4.657604 5.306022 15 H 4.917997 5.560218 3.721724 4.920120 6.000677 16 C 3.673147 5.300043 4.654904 2.637731 4.571656 17 H 4.042767 5.932223 5.610740 2.438565 4.764043 18 H 4.600477 5.998509 4.921465 3.719639 5.560602 19 H 4.877357 4.764437 2.440566 5.611281 5.935407 11 12 13 14 15 11 O 0.000000 12 O 2.628293 0.000000 13 S 1.407825 1.409535 0.000000 14 C 3.531032 3.334531 2.893002 0.000000 15 H 3.992466 3.089953 3.000180 1.080504 0.000000 16 C 4.677171 3.064438 3.775042 2.942047 2.703240 17 H 5.464734 3.634485 4.570031 4.022547 3.725432 18 H 4.623153 2.710897 3.485482 2.703136 2.094157 19 H 3.632837 3.993453 3.225921 1.079792 1.801863 16 17 18 19 16 C 0.000000 17 H 1.080753 0.000000 18 H 1.081952 1.800654 0.000000 19 H 4.021608 5.102171 3.725784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980407 0.6903276 0.5981877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3248597781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126812590548E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012017 0.000001152 -0.000037151 2 6 0.000041734 0.000029022 -0.000097814 3 6 -0.000074696 0.000068279 -0.000019618 4 6 -0.000176182 0.000064801 0.000019749 5 6 -0.000258297 0.000015338 0.000152367 6 6 -0.000173682 -0.000034410 0.000128217 7 1 0.000008692 0.000005116 -0.000006919 8 1 0.000010177 0.000019679 -0.000022430 9 1 -0.000026446 -0.000015837 0.000028947 10 1 -0.000013785 -0.000009125 0.000022867 11 8 0.000097875 0.000010385 -0.000136607 12 8 0.000491974 -0.000180360 0.000092854 13 16 0.000421010 -0.000229142 -0.000089517 14 6 -0.000101081 0.000133257 0.000024222 15 1 -0.000017997 0.000010621 0.000004918 16 6 -0.000176131 0.000084490 -0.000048800 17 1 -0.000019474 0.000001913 0.000002005 18 1 -0.000018288 0.000009978 -0.000017707 19 1 -0.000003386 0.000014842 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491974 RMS 0.000120077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023946037 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 7.71056 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534418 -1.206148 -0.282128 2 6 0 -1.458147 -1.374800 0.510098 3 6 0 -0.644196 -0.238963 0.975304 4 6 0 -1.016019 1.110901 0.474444 5 6 0 -2.226851 1.210093 -0.357668 6 6 0 -2.937935 0.124980 -0.719439 7 1 0 -3.135769 -2.048065 -0.623279 8 1 0 -1.144558 -2.364977 0.841291 9 1 0 -2.513649 2.212370 -0.677310 10 1 0 -3.826422 0.198670 -1.344138 11 8 0 1.855101 -1.459859 -1.250351 12 8 0 2.280295 1.027939 -0.515961 13 16 0 2.231396 -0.378063 -0.431963 14 6 0 0.389876 -0.445693 1.811216 15 1 0 0.997486 0.348634 2.220291 16 6 0 -0.284736 2.208002 0.734044 17 1 0 -0.539375 3.192366 0.367765 18 1 0 0.633548 2.199369 1.306188 19 1 0 0.659576 -1.420969 2.188017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467696 1.472772 0.000000 4 C 2.871699 2.524966 1.487026 0.000000 5 C 2.436909 2.832947 2.526138 1.472536 0.000000 6 C 1.458071 2.439441 2.875039 2.468027 1.346844 7 H 1.089417 2.133599 3.469330 3.959470 3.392974 8 H 2.129945 1.090173 2.188208 3.497545 3.923007 9 H 3.441347 3.923239 3.497860 2.186931 1.090405 10 H 2.184183 3.394514 3.962058 3.469550 2.134182 11 O 4.502189 3.752870 3.562388 4.222209 4.958614 12 O 5.312936 4.560911 3.518744 3.442887 4.513602 13 S 4.839542 3.936203 3.204494 3.685687 4.733257 14 C 3.675851 2.443632 1.345656 2.487265 3.780601 15 H 4.599325 3.453276 2.142518 2.771865 4.217147 16 C 4.213086 3.776706 2.484966 1.343799 2.441201 17 H 4.873345 4.660837 3.486275 2.138006 2.702450 18 H 4.914907 4.217064 2.772648 2.144209 3.453833 19 H 4.043435 2.702276 2.137202 3.486304 4.662023 6 7 8 9 10 6 C 0.000000 7 H 2.184149 0.000000 8 H 3.442668 2.492052 0.000000 9 H 2.130490 4.305956 5.013249 0.000000 10 H 1.088618 2.458547 4.305901 2.494599 0.000000 11 O 5.076099 5.064384 3.767248 5.735819 5.919394 12 O 5.299686 6.229532 5.008356 4.940730 6.218164 13 S 5.201700 5.624231 4.118989 5.411654 6.153199 14 C 4.219504 4.574334 2.641759 4.657094 5.305529 15 H 4.917273 5.560023 3.722052 4.919113 5.999811 16 C 3.673017 5.299511 4.654345 2.638179 4.571630 17 H 4.042766 5.931740 5.610217 2.439330 4.764191 18 H 4.600190 5.997607 4.920472 3.720119 5.560429 19 H 4.877022 4.764586 2.441254 5.610759 5.934942 11 12 13 14 15 11 O 0.000000 12 O 2.628548 0.000000 13 S 1.407708 1.409358 0.000000 14 C 3.542402 3.340813 2.903037 0.000000 15 H 4.006434 3.097440 3.014146 1.080503 0.000000 16 C 4.687209 3.087790 3.791863 2.942363 2.703752 17 H 5.476770 3.662820 4.589629 4.022752 3.725669 18 H 4.627962 2.721075 3.495346 2.703846 2.096010 19 H 3.640490 3.991914 3.228400 1.079759 1.801865 16 17 18 19 16 C 0.000000 17 H 1.080729 0.000000 18 H 1.081975 1.800675 0.000000 19 H 4.021840 5.102319 3.726278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4987828 0.6863449 0.5945689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0563233978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000520 0.000250 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127401073303E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016191 0.000005877 -0.000030847 2 6 0.000036419 0.000026405 -0.000097126 3 6 -0.000066504 0.000059775 -0.000024771 4 6 -0.000158686 0.000059860 0.000009677 5 6 -0.000239018 0.000014748 0.000148206 6 6 -0.000167851 -0.000033786 0.000129723 7 1 0.000007184 0.000005696 -0.000006068 8 1 0.000008493 0.000020745 -0.000022562 9 1 -0.000023296 -0.000017019 0.000028819 10 1 -0.000011992 -0.000009147 0.000024159 11 8 0.000095413 0.000019660 -0.000123831 12 8 0.000440697 -0.000166720 0.000103161 13 16 0.000389442 -0.000205530 -0.000069362 14 6 -0.000091501 0.000118815 0.000015199 15 1 -0.000016825 0.000008867 0.000003812 16 6 -0.000148666 0.000069162 -0.000066983 17 1 -0.000016246 0.000001039 0.000000056 18 1 -0.000017839 0.000008056 -0.000020937 19 1 -0.000003035 0.000013498 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440697 RMS 0.000110118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027880734 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 7.97640 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535475 -1.207018 -0.283600 2 6 0 -1.456010 -1.373629 0.504680 3 6 0 -0.647588 -0.235437 0.973858 4 6 0 -1.024208 1.113902 0.475053 5 6 0 -2.240431 1.211117 -0.349491 6 6 0 -2.948029 0.124138 -0.712472 7 1 0 -3.132911 -2.050551 -0.627593 8 1 0 -1.135762 -2.363679 0.829817 9 1 0 -2.533909 2.213433 -0.662833 10 1 0 -3.840281 0.196245 -1.331979 11 8 0 1.858959 -1.459592 -1.255883 12 8 0 2.298386 1.022960 -0.511314 13 16 0 2.239538 -0.382831 -0.433037 14 6 0 0.385010 -0.439357 1.812121 15 1 0 0.988911 0.356780 2.223163 16 6 0 -0.292578 2.211872 0.729689 17 1 0 -0.551131 3.196003 0.365603 18 1 0 0.629750 2.204249 1.295364 19 1 0 0.657739 -1.414045 2.188171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346992 0.000000 3 C 2.467648 1.472804 0.000000 4 C 2.871612 2.524904 1.487066 0.000000 5 C 2.436959 2.832990 2.526049 1.472590 0.000000 6 C 1.458118 2.439443 2.874896 2.467982 1.346838 7 H 1.089408 2.133603 3.469310 3.959321 3.392984 8 H 2.129966 1.090171 2.188258 3.497409 3.923038 9 H 3.441410 3.923259 3.497703 2.186996 1.090390 10 H 2.184208 3.394490 3.961883 3.469543 2.134190 11 O 4.507791 3.754463 3.571145 4.234579 4.975865 12 O 5.328308 4.568519 3.531014 3.467105 4.545596 13 S 4.847924 3.939298 3.215054 3.703630 4.755815 14 C 3.675675 2.443690 1.345558 2.487219 3.780155 15 H 4.598981 3.453279 2.142339 2.771601 4.216289 16 C 4.212618 3.776243 2.484949 1.343748 2.441366 17 H 4.872954 4.660438 3.486268 2.137972 2.702752 18 H 4.914115 4.216252 2.772549 2.144142 3.453954 19 H 4.043406 2.702538 2.137183 3.486293 4.661609 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.442702 2.492127 0.000000 9 H 2.130519 4.305996 5.013259 0.000000 10 H 1.088624 2.458581 4.305925 2.494676 0.000000 11 O 5.090249 5.065842 3.759770 5.756745 5.935396 12 O 5.326651 6.241713 5.006129 4.979082 6.248214 13 S 5.219766 5.628708 4.112324 5.438676 6.173137 14 C 4.219034 4.574267 2.642098 4.656477 5.304945 15 H 4.916459 5.559809 3.722438 4.917967 5.998825 16 C 3.672857 5.298863 4.653670 2.638690 4.571588 17 H 4.042736 5.931135 5.609577 2.440191 4.764330 18 H 4.599866 5.996558 4.919322 3.720667 5.560233 19 H 4.876607 4.764735 2.442044 5.610120 5.934364 11 12 13 14 15 11 O 0.000000 12 O 2.628792 0.000000 13 S 1.407597 1.409198 0.000000 14 C 3.553315 3.346300 2.912594 0.000000 15 H 4.019944 3.104172 3.027621 1.080503 0.000000 16 C 4.695877 3.109131 3.807365 2.942754 2.704450 17 H 5.487469 3.689288 4.608005 4.023011 3.726050 18 H 4.630718 2.728347 3.503109 2.704734 2.098321 19 H 3.647809 3.989729 3.230514 1.079728 1.801866 16 17 18 19 16 C 0.000000 17 H 1.080705 0.000000 18 H 1.082005 1.800697 0.000000 19 H 4.022132 5.102516 3.726921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5000996 0.6824196 0.5909876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8007381779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 -0.000045 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127943582494E-01 A.U. after 13 cycles NFock= 12 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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019990 0.000010236 -0.000024910 2 6 0.000030666 0.000023801 -0.000096735 3 6 -0.000059273 0.000051928 -0.000029208 4 6 -0.000142360 0.000056499 0.000000361 5 6 -0.000220584 0.000014587 0.000145084 6 6 -0.000162540 -0.000033435 0.000131260 7 1 0.000005744 0.000006147 -0.000005319 8 1 0.000006777 0.000021791 -0.000022733 9 1 -0.000020197 -0.000018158 0.000028832 10 1 -0.000009994 -0.000009232 0.000025579 11 8 0.000093627 0.000028174 -0.000112254 12 8 0.000394008 -0.000153344 0.000112392 13 16 0.000361169 -0.000184069 -0.000051699 14 6 -0.000083417 0.000105489 0.000007655 15 1 -0.000015768 0.000007287 0.000002836 16 6 -0.000123708 0.000053766 -0.000084192 17 1 -0.000013273 0.000000253 -0.000001768 18 1 -0.000018091 0.000006088 -0.000024295 19 1 -0.000002794 0.000012195 -0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394008 RMS 0.000101421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032547638 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.24222 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536904 -1.207776 -0.284882 2 6 0 -1.453930 -1.372504 0.498948 3 6 0 -0.650847 -0.232110 0.972028 4 6 0 -1.032081 1.116701 0.475202 5 6 0 -2.254155 1.212124 -0.340952 6 6 0 -2.958591 0.123409 -0.704859 7 1 0 -3.130623 -2.052793 -0.631626 8 1 0 -1.126935 -2.362422 0.817692 9 1 0 -2.554348 2.214483 -0.647663 10 1 0 -3.854937 0.194038 -1.318607 11 8 0 1.863031 -1.458967 -1.261375 12 8 0 2.315833 1.018124 -0.505883 13 16 0 2.247701 -0.387436 -0.433797 14 6 0 0.380234 -0.433335 1.812656 15 1 0 0.980406 0.364539 2.225784 16 6 0 -0.299482 2.215312 0.723958 17 1 0 -0.561779 3.199193 0.361948 18 1 0 0.627300 2.208498 1.282392 19 1 0 0.655885 -1.407458 2.187953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467581 1.472836 0.000000 4 C 2.871483 2.524810 1.487100 0.000000 5 C 2.437008 2.833036 2.525930 1.472643 0.000000 6 C 1.458168 2.439449 2.874722 2.467917 1.346833 7 H 1.089397 2.133610 3.469277 3.959121 3.392989 8 H 2.129997 1.090166 2.188312 3.497227 3.923068 9 H 3.441478 3.923278 3.497504 2.187064 1.090372 10 H 2.184235 3.394466 3.961667 3.469522 2.134201 11 O 4.513986 3.756120 3.579505 4.246344 4.993308 12 O 5.343457 4.575577 3.542387 3.490096 4.577076 13 S 4.856705 3.942391 3.225222 3.720978 4.778485 14 C 3.675475 2.443773 1.345465 2.487172 3.779625 15 H 4.598597 3.453299 2.142168 2.771351 4.215320 16 C 4.212048 3.775685 2.484928 1.343698 2.441549 17 H 4.872461 4.659948 3.486254 2.137938 2.703080 18 H 4.913193 4.215314 2.772463 2.144089 3.454097 19 H 4.043351 2.702828 2.137162 3.486276 4.661105 6 7 8 9 10 6 C 0.000000 7 H 2.184218 0.000000 8 H 3.442743 2.492220 0.000000 9 H 2.130557 4.306041 5.013266 0.000000 10 H 1.088629 2.458622 4.305956 2.494774 0.000000 11 O 5.105063 5.068116 3.752153 5.777899 5.952383 12 O 5.353472 6.253817 5.003259 5.016975 6.278380 13 S 5.238313 5.633731 4.105481 5.465839 6.193803 14 C 4.218483 4.574197 2.642516 4.655736 5.304251 15 H 4.915538 5.559573 3.722893 4.916653 5.997694 16 C 3.672660 5.298083 4.652861 2.639273 4.571529 17 H 4.042676 5.930388 5.608802 2.441167 4.764463 18 H 4.599497 5.995335 4.917987 3.721294 5.560009 19 H 4.876100 4.764885 2.442953 5.609346 5.933656 11 12 13 14 15 11 O 0.000000 12 O 2.629027 0.000000 13 S 1.407493 1.409055 0.000000 14 C 3.563744 3.350955 2.921659 0.000000 15 H 4.032925 3.110071 3.040539 1.080502 0.000000 16 C 4.703014 3.128201 3.821366 2.943230 2.705357 17 H 5.496666 3.713602 4.624964 4.023332 3.726591 18 H 4.631208 2.732410 3.508544 2.705827 2.101156 19 H 3.654821 3.986932 3.232321 1.079697 1.801865 16 17 18 19 16 C 0.000000 17 H 1.080682 0.000000 18 H 1.082044 1.800723 0.000000 19 H 4.022495 5.102766 3.727733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020118 0.6785651 0.5874617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5594328197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000503 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128446703530E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=7.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023446 0.000014187 -0.000019206 2 6 0.000024530 0.000021235 -0.000096676 3 6 -0.000052909 0.000044779 -0.000033085 4 6 -0.000127042 0.000054828 -0.000008269 5 6 -0.000202950 0.000014824 0.000142942 6 6 -0.000157787 -0.000033221 0.000132870 7 1 0.000004370 0.000006458 -0.000004656 8 1 0.000005051 0.000022756 -0.000022927 9 1 -0.000017173 -0.000019199 0.000028951 10 1 -0.000007801 -0.000009354 0.000027124 11 8 0.000092446 0.000035989 -0.000101874 12 8 0.000351682 -0.000140344 0.000120784 13 16 0.000336046 -0.000164707 -0.000036147 14 6 -0.000076570 0.000093234 0.000001281 15 1 -0.000014805 0.000005893 0.000001974 16 6 -0.000101360 0.000038124 -0.000100529 17 1 -0.000010573 -0.000000465 -0.000003486 18 1 -0.000019069 0.000004055 -0.000027769 19 1 -0.000002641 0.000010928 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351682 RMS 0.000093964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037990421 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.50802 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538736 -1.208413 -0.285950 2 6 0 -1.451948 -1.371443 0.492924 3 6 0 -0.653963 -0.229021 0.969815 4 6 0 -1.039571 1.119267 0.474862 5 6 0 -2.267941 1.213113 -0.332064 6 6 0 -2.969586 0.122808 -0.696593 7 1 0 -3.128974 -2.054762 -0.635344 8 1 0 -1.118167 -2.361226 0.804953 9 1 0 -2.574833 2.215523 -0.631825 10 1 0 -3.870345 0.192083 -1.304009 11 8 0 1.867323 -1.457965 -1.266805 12 8 0 2.332510 1.013483 -0.499659 13 16 0 2.255856 -0.391837 -0.434236 14 6 0 0.375549 -0.427688 1.812826 15 1 0 0.972006 0.371838 2.228134 16 6 0 -0.305353 2.218262 0.716783 17 1 0 -0.571186 3.201882 0.356715 18 1 0 0.626286 2.212020 1.267178 19 1 0 0.653977 -1.401270 2.187389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.467494 1.472866 0.000000 4 C 2.871311 2.524681 1.487129 0.000000 5 C 2.437056 2.833086 2.525780 1.472695 0.000000 6 C 1.458221 2.439459 2.874510 2.467832 1.346830 7 H 1.089386 2.133619 3.469228 3.958866 3.392987 8 H 2.130039 1.090158 2.188371 3.496994 3.923097 9 H 3.441551 3.923297 3.497255 2.187136 1.090351 10 H 2.184265 3.394440 3.961403 3.469486 2.134215 11 O 4.520809 3.757883 3.587430 4.257413 5.010869 12 O 5.358314 4.582053 3.552772 3.511668 4.607829 13 S 4.865891 3.945511 3.234952 3.737611 4.801150 14 C 3.675248 2.443882 1.345374 2.487123 3.778997 15 H 4.598166 3.453337 2.142002 2.771111 4.214216 16 C 4.211363 3.775020 2.484904 1.343649 2.441753 17 H 4.871856 4.659356 3.486236 2.137903 2.703442 18 H 4.912121 4.214230 2.772389 2.144051 3.454264 19 H 4.043268 2.703151 2.137139 3.486253 4.660499 6 7 8 9 10 6 C 0.000000 7 H 2.184254 0.000000 8 H 3.442792 2.492332 0.000000 9 H 2.130606 4.306091 5.013267 0.000000 10 H 1.088632 2.458669 4.305995 2.494893 0.000000 11 O 5.120514 5.071281 3.744491 5.799178 5.970333 12 O 5.379991 6.265808 4.999785 5.054145 6.308493 13 S 5.257274 5.639340 4.098550 5.492989 6.215127 14 C 4.217838 4.574121 2.643022 4.654851 5.303432 15 H 4.914488 5.559310 3.723427 4.915141 5.996392 16 C 3.672424 5.297151 4.651898 2.639942 4.571451 17 H 4.042583 5.929483 5.607877 2.442277 4.764593 18 H 4.599076 5.993913 4.916437 3.722014 5.559751 19 H 4.875487 4.765039 2.444001 5.608421 5.932801 11 12 13 14 15 11 O 0.000000 12 O 2.629253 0.000000 13 S 1.407394 1.408929 0.000000 14 C 3.573651 3.354736 2.930209 0.000000 15 H 4.045290 3.115049 3.052816 1.080502 0.000000 16 C 4.708480 3.144764 3.833699 2.943805 2.706494 17 H 5.504209 3.735494 4.640322 4.023723 3.727305 18 H 4.629258 2.733020 3.511464 2.707149 2.104574 19 H 3.661541 3.983558 3.233866 1.079668 1.801864 16 17 18 19 16 C 0.000000 17 H 1.080659 0.000000 18 H 1.082093 1.800752 0.000000 19 H 4.022935 5.103078 3.728729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045325 0.6747978 0.5840110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3337929944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128916832531E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026578 0.000017685 -0.000013659 2 6 0.000018053 0.000018722 -0.000096923 3 6 -0.000047306 0.000038356 -0.000036528 4 6 -0.000112592 0.000054880 -0.000016229 5 6 -0.000186136 0.000015404 0.000141653 6 6 -0.000153580 -0.000032992 0.000134564 7 1 0.000003061 0.000006616 -0.000004049 8 1 0.000003346 0.000023570 -0.000023114 9 1 -0.000014259 -0.000020073 0.000029131 10 1 -0.000005449 -0.000009477 0.000028765 11 8 0.000091814 0.000043150 -0.000092672 12 8 0.000313453 -0.000127853 0.000128553 13 16 0.000313929 -0.000147328 -0.000022393 14 6 -0.000070726 0.000082009 -0.000004210 15 1 -0.000013903 0.000004695 0.000001210 16 6 -0.000081701 0.000022135 -0.000116057 17 1 -0.000008153 -0.000001140 -0.000005114 18 1 -0.000020726 0.000001946 -0.000031314 19 1 -0.000002548 0.000009695 -0.000001611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313929 RMS 0.000087714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044352860 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 8.77382 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540994 -1.208919 -0.286782 2 6 0 -1.450108 -1.370460 0.486642 3 6 0 -0.656923 -0.226205 0.967224 4 6 0 -1.046617 1.121571 0.474012 5 6 0 -2.281694 1.214082 -0.322860 6 6 0 -2.980956 0.122351 -0.687689 7 1 0 -3.128027 -2.056433 -0.638706 8 1 0 -1.109557 -2.360109 0.791663 9 1 0 -2.595209 2.216559 -0.615375 10 1 0 -3.886424 0.190411 -1.288205 11 8 0 1.871835 -1.456575 -1.272146 12 8 0 2.348288 1.009087 -0.492648 13 16 0 2.263965 -0.395997 -0.434348 14 6 0 0.370968 -0.422473 1.812631 15 1 0 0.963763 0.378606 2.230183 16 6 0 -0.310121 2.220671 0.708133 17 1 0 -0.579246 3.204028 0.349862 18 1 0 0.626751 2.214732 1.249692 19 1 0 0.651990 -1.395543 2.186505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467384 1.472895 0.000000 4 C 2.871090 2.524517 1.487152 0.000000 5 C 2.437104 2.833141 2.525595 1.472745 0.000000 6 C 1.458277 2.439473 2.874258 2.467723 1.346828 7 H 1.089375 2.133631 3.469164 3.958550 3.392979 8 H 2.130092 1.090146 2.188434 3.496707 3.923125 9 H 3.441630 3.923315 3.496952 2.187212 1.090328 10 H 2.184298 3.394412 3.961087 3.469434 2.134233 11 O 4.528281 3.759794 3.594886 4.267701 5.028455 12 O 5.372802 4.587926 3.562087 3.531637 4.637627 13 S 4.875474 3.948688 3.244198 3.753410 4.823671 14 C 3.674990 2.444022 1.345285 2.487071 3.778260 15 H 4.597680 3.453395 2.141841 2.770878 4.212961 16 C 4.210551 3.774235 2.484875 1.343599 2.441980 17 H 4.871127 4.658653 3.486211 2.137867 2.703843 18 H 4.910881 4.212979 2.772325 2.144025 3.454457 19 H 4.043157 2.703512 2.137112 3.486225 4.659781 6 7 8 9 10 6 C 0.000000 7 H 2.184290 0.000000 8 H 3.442851 2.492468 0.000000 9 H 2.130667 4.306146 5.013263 0.000000 10 H 1.088634 2.458724 4.306041 2.495037 0.000000 11 O 5.136553 5.075401 3.736894 5.820459 5.989188 12 O 5.406032 6.277641 4.995761 5.090305 6.338357 13 S 5.276558 5.645564 4.091636 5.519945 6.237005 14 C 4.217087 4.574040 2.643627 4.653805 5.302470 15 H 4.913293 5.559018 3.724050 4.913405 5.994896 16 C 3.672142 5.296054 4.650765 2.640704 4.571352 17 H 4.042457 5.928406 5.606785 2.443539 4.764722 18 H 4.598593 5.992266 4.914644 3.722836 5.559455 19 H 4.874760 4.765199 2.445203 5.607326 5.931784 11 12 13 14 15 11 O 0.000000 12 O 2.629470 0.000000 13 S 1.407301 1.408819 0.000000 14 C 3.582990 3.357599 2.938206 0.000000 15 H 4.056944 3.119011 3.064354 1.080501 0.000000 16 C 4.712172 3.158630 3.844233 2.944487 2.707881 17 H 5.509984 3.754736 4.653925 4.024190 3.728202 18 H 4.624759 2.730021 3.511747 2.708722 2.108625 19 H 3.667971 3.979640 3.235185 1.079639 1.801864 16 17 18 19 16 C 0.000000 17 H 1.080638 0.000000 18 H 1.082151 1.800785 0.000000 19 H 4.023461 5.103455 3.729925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076633 0.6711351 0.5806564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1251174355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000476 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129360064564E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029441 0.000020671 -0.000008201 2 6 0.000011339 0.000016308 -0.000097405 3 6 -0.000042410 0.000032665 -0.000039658 4 6 -0.000098903 0.000056496 -0.000023558 5 6 -0.000170168 0.000016226 0.000141033 6 6 -0.000149919 -0.000032559 0.000136364 7 1 0.000001823 0.000006621 -0.000003479 8 1 0.000001703 0.000024151 -0.000023261 9 1 -0.000011497 -0.000020706 0.000029303 10 1 -0.000003000 -0.000009559 0.000030443 11 8 0.000091665 0.000049722 -0.000084602 12 8 0.000279026 -0.000116060 0.000135868 13 16 0.000294668 -0.000131756 -0.000010171 14 6 -0.000065632 0.000071741 -0.000009090 15 1 -0.000013028 0.000003698 0.000000524 16 6 -0.000064749 0.000005853 -0.000130770 17 1 -0.000006017 -0.000001794 -0.000006666 18 1 -0.000022956 -0.000000223 -0.000034829 19 1 -0.000002502 0.000008504 -0.000001845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294668 RMS 0.000082627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051191265 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 9.03960 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543690 -1.209288 -0.287356 2 6 0 -1.448454 -1.369568 0.480149 3 6 0 -0.659716 -0.223694 0.964268 4 6 0 -1.053165 1.123593 0.472643 5 6 0 -2.295307 1.215033 -0.313388 6 6 0 -2.992630 0.122049 -0.678177 7 1 0 -3.127836 -2.057785 -0.641669 8 1 0 -1.101213 -2.359085 0.777913 9 1 0 -2.615302 2.217595 -0.598402 10 1 0 -3.903064 0.189049 -1.271257 11 8 0 1.876561 -1.454794 -1.277372 12 8 0 2.363054 1.004979 -0.484877 13 16 0 2.271993 -0.399884 -0.434137 14 6 0 0.366511 -0.417737 1.812068 15 1 0 0.955739 0.384785 2.231889 16 6 0 -0.313753 2.222499 0.698026 17 1 0 -0.585896 3.205598 0.341394 18 1 0 0.628681 2.216571 1.229988 19 1 0 0.649914 -1.390327 2.185314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467249 1.472924 0.000000 4 C 2.870818 2.524314 1.487172 0.000000 5 C 2.437152 2.833200 2.525372 1.472794 0.000000 6 C 1.458338 2.439492 2.873961 2.467590 1.346827 7 H 1.089362 2.133645 3.469084 3.958171 3.392965 8 H 2.130157 1.090130 2.188503 3.496362 3.923152 9 H 3.441716 3.923333 3.496591 2.187293 1.090302 10 H 2.184332 3.394381 3.960712 3.469364 2.134254 11 O 4.536411 3.761897 3.601841 4.277140 5.045962 12 O 5.386848 4.593184 3.570265 3.549854 4.666247 13 S 4.885436 3.951953 3.252921 3.768277 4.845903 14 C 3.674697 2.444194 1.345198 2.487014 3.777404 15 H 4.597136 3.453474 2.141682 2.770646 4.211538 16 C 4.209603 3.773322 2.484841 1.343548 2.442233 17 H 4.870268 4.657832 3.486182 2.137829 2.704288 18 H 4.909458 4.211548 2.772267 2.144010 3.454677 19 H 4.043016 2.703917 2.137081 3.486190 4.658943 6 7 8 9 10 6 C 0.000000 7 H 2.184328 0.000000 8 H 3.442918 2.492628 0.000000 9 H 2.130739 4.306208 5.013253 0.000000 10 H 1.088634 2.458784 4.306095 2.495208 0.000000 11 O 5.153104 5.080522 3.729487 5.841598 6.008854 12 O 5.431416 6.289275 4.991263 5.125169 6.367760 13 S 5.296057 5.652420 4.084856 5.546516 6.259309 14 C 4.216221 4.573952 2.644337 4.652585 5.301354 15 H 4.911937 5.558692 3.724771 4.911423 5.993189 16 C 3.671812 5.294778 4.649450 2.641568 4.571231 17 H 4.042297 5.927147 5.605515 2.444966 4.764853 18 H 4.598044 5.990378 4.912589 3.723767 5.559117 19 H 4.873909 4.765368 2.446572 5.606052 5.930592 11 12 13 14 15 11 O 0.000000 12 O 2.629678 0.000000 13 S 1.407213 1.408726 0.000000 14 C 3.591710 3.359504 2.945610 0.000000 15 H 4.067785 3.121858 3.075049 1.080500 0.000000 16 C 4.714038 3.169686 3.852891 2.945284 2.709527 17 H 5.513924 3.771174 4.665671 4.024739 3.729289 18 H 4.617681 2.723374 3.509362 2.710559 2.113342 19 H 3.674101 3.975206 3.236300 1.079612 1.801865 16 17 18 19 16 C 0.000000 17 H 1.080617 0.000000 18 H 1.082220 1.800825 0.000000 19 H 4.024077 5.103900 3.731329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113932 0.6675937 0.5774173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9344408108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129782042386E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032092 0.000023083 -0.000002765 2 6 0.000004457 0.000014021 -0.000097994 3 6 -0.000038148 0.000027699 -0.000042585 4 6 -0.000085942 0.000059345 -0.000030277 5 6 -0.000155133 0.000017161 0.000140824 6 6 -0.000146731 -0.000031730 0.000138213 7 1 0.000000663 0.000006481 -0.000002922 8 1 0.000000160 0.000024424 -0.000023326 9 1 -0.000008950 -0.000021033 0.000029408 10 1 -0.000000545 -0.000009556 0.000032084 11 8 0.000091932 0.000055702 -0.000077635 12 8 0.000248099 -0.000105102 0.000142823 13 16 0.000278083 -0.000117766 0.000000788 14 6 -0.000061059 0.000062351 -0.000013595 15 1 -0.000012151 0.000002902 -0.000000095 16 6 -0.000050429 -0.000010491 -0.000144599 17 1 -0.000004173 -0.000002446 -0.000008132 18 1 -0.000025562 -0.000002409 -0.000038176 19 1 -0.000002480 0.000007365 -0.000002040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278083 RMS 0.000078623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058230212 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 9.30538 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546830 -1.209516 -0.287648 2 6 0 -1.447028 -1.368775 0.473506 3 6 0 -0.662333 -0.221506 0.960968 4 6 0 -1.059179 1.125320 0.470761 5 6 0 -2.308674 1.215967 -0.303712 6 6 0 -3.004522 0.121912 -0.668112 7 1 0 -3.128438 -2.058806 -0.644187 8 1 0 -1.093241 -2.358166 0.763819 9 1 0 -2.634940 2.218634 -0.581027 10 1 0 -3.920135 0.188013 -1.253263 11 8 0 1.881488 -1.452631 -1.282463 12 8 0 2.376724 1.001190 -0.476393 13 16 0 2.279907 -0.403476 -0.433611 14 6 0 0.362209 -0.413515 1.811127 15 1 0 0.948009 0.390335 2.233198 16 6 0 -0.316263 2.223726 0.686531 17 1 0 -0.591130 3.206579 0.331375 18 1 0 0.631996 2.217502 1.208201 19 1 0 0.647759 -1.385658 2.183824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467090 1.472953 0.000000 4 C 2.870496 2.524073 1.487188 0.000000 5 C 2.437200 2.833266 2.525110 1.472842 0.000000 6 C 1.458402 2.439514 2.873619 2.467431 1.346828 7 H 1.089349 2.133664 3.468986 3.957727 3.392944 8 H 2.130235 1.090111 2.188577 3.495958 3.923178 9 H 3.441809 3.923351 3.496170 2.187377 1.090273 10 H 2.184369 3.394346 3.960277 3.469276 2.134278 11 O 4.545191 3.764236 3.608279 4.285692 5.063282 12 O 5.400391 4.597838 3.577270 3.566222 4.693496 13 S 4.895753 3.955339 3.261095 3.782143 4.867705 14 C 3.674368 2.444400 1.345112 2.486954 3.776423 15 H 4.596530 3.453576 2.141523 2.770414 4.209937 16 C 4.208516 3.772277 2.484801 1.343494 2.442512 17 H 4.869276 4.656891 3.486147 2.137788 2.704780 18 H 4.907846 4.209929 2.772214 2.144004 3.454924 19 H 4.042845 2.704368 2.137047 3.486149 4.657981 6 7 8 9 10 6 C 0.000000 7 H 2.184367 0.000000 8 H 3.442995 2.492815 0.000000 9 H 2.130825 4.306277 5.013238 0.000000 10 H 1.088632 2.458851 4.306156 2.495406 0.000000 11 O 5.170078 5.086669 3.722402 5.862451 6.029212 12 O 5.455977 6.300677 4.986387 5.158478 6.396500 13 S 5.315657 5.659917 4.078331 5.572515 6.281896 14 C 4.215233 4.573857 2.645158 4.651184 5.300075 15 H 4.910413 5.558332 3.725592 4.909182 5.991258 16 C 3.671432 5.293318 4.647946 2.642535 4.571086 17 H 4.042104 5.925701 5.604063 2.446564 4.764987 18 H 4.597425 5.988240 4.910260 3.724811 5.558735 19 H 4.872932 4.765547 2.448115 5.604591 5.929221 11 12 13 14 15 11 O 0.000000 12 O 2.629876 0.000000 13 S 1.407130 1.408648 0.000000 14 C 3.599760 3.360418 2.952375 0.000000 15 H 4.077717 3.123499 3.084794 1.080499 0.000000 16 C 4.714091 3.177918 3.859665 2.946198 2.711436 17 H 5.516027 3.784757 4.675527 4.025370 3.730565 18 H 4.608092 2.713180 3.504380 2.712665 2.118731 19 H 3.679907 3.970279 3.237214 1.079585 1.801871 16 17 18 19 16 C 0.000000 17 H 1.080596 0.000000 18 H 1.082301 1.800871 0.000000 19 H 4.024783 5.104416 3.732941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156975 0.6641871 0.5743093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7623448864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130187784628E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034616 0.000024897 0.000002662 2 6 -0.000002483 0.000011896 -0.000098525 3 6 -0.000034483 0.000023411 -0.000045399 4 6 -0.000073737 0.000062931 -0.000036426 5 6 -0.000141136 0.000018068 0.000140729 6 6 -0.000143923 -0.000030369 0.000140041 7 1 -0.000000411 0.000006217 -0.000002351 8 1 -0.000001246 0.000024340 -0.000023270 9 1 -0.000006676 -0.000021013 0.000029387 10 1 0.000001808 -0.000009431 0.000033605 11 8 0.000092574 0.000061152 -0.000071648 12 8 0.000220381 -0.000095194 0.000149436 13 16 0.000263939 -0.000105100 0.000010644 14 6 -0.000056778 0.000053745 -0.000017932 15 1 -0.000011243 0.000002303 -0.000000660 16 6 -0.000038596 -0.000026492 -0.000157377 17 1 -0.000002606 -0.000003108 -0.000009504 18 1 -0.000028309 -0.000004540 -0.000041183 19 1 -0.000002460 0.000006289 -0.000002230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263939 RMS 0.000075589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064956315 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 9.57117 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550411 -1.209601 -0.287640 2 6 0 -1.445869 -1.368087 0.466776 3 6 0 -0.664774 -0.219649 0.957346 4 6 0 -1.064646 1.126750 0.468388 5 6 0 -2.321700 1.216885 -0.293905 6 6 0 -3.016546 0.121945 -0.657561 7 1 0 -3.129858 -2.059492 -0.646216 8 1 0 -1.085742 -2.357359 0.749510 9 1 0 -2.653967 2.219683 -0.563384 10 1 0 -3.937497 0.187311 -1.234352 11 8 0 1.886602 -1.450105 -1.287402 12 8 0 2.389253 0.997736 -0.467257 13 16 0 2.287681 -0.406762 -0.432787 14 6 0 0.358097 -0.409821 1.809793 15 1 0 0.940652 0.395237 2.234046 16 6 0 -0.317711 2.224353 0.673766 17 1 0 -0.594999 3.206977 0.319919 18 1 0 0.636559 2.217522 1.184545 19 1 0 0.645549 -1.381554 2.182026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466905 1.472982 0.000000 4 C 2.870124 2.523796 1.487201 0.000000 5 C 2.437249 2.833336 2.524810 1.472889 0.000000 6 C 1.458471 2.439540 2.873229 2.467248 1.346830 7 H 1.089335 2.133685 3.468872 3.957219 3.392918 8 H 2.130325 1.090087 2.188656 3.495496 3.923204 9 H 3.441910 3.923369 3.495690 2.187464 1.090240 10 H 2.184407 3.394306 3.959782 3.469170 2.134305 11 O 4.554607 3.766860 3.614198 4.293349 5.080323 12 O 5.413398 4.601924 3.583099 3.580711 4.719233 13 S 4.906399 3.958883 3.268711 3.794980 4.888959 14 C 3.674002 2.444639 1.345027 2.486889 3.775319 15 H 4.595860 3.453699 2.141364 2.770177 4.208157 16 C 4.207290 3.771102 2.484757 1.343437 2.442816 17 H 4.868154 4.655830 3.486108 2.137745 2.705318 18 H 4.906045 4.208122 2.772163 2.144006 3.455197 19 H 4.042645 2.704865 2.137009 3.486102 4.656896 6 7 8 9 10 6 C 0.000000 7 H 2.184407 0.000000 8 H 3.443080 2.493027 0.000000 9 H 2.130924 4.306353 5.013216 0.000000 10 H 1.088627 2.458925 4.306224 2.495632 0.000000 11 O 5.187379 5.093854 3.715770 5.882883 6.050130 12 O 5.479589 6.311835 4.981242 5.190035 6.424406 13 S 5.335249 5.668051 4.072179 5.597781 6.304623 14 C 4.214123 4.573754 2.646087 4.649601 5.298633 15 H 4.908717 5.557937 3.726514 4.906680 5.989103 16 C 3.671003 5.291678 4.646256 2.643606 4.570919 17 H 4.041879 5.924072 5.602429 2.448331 4.765126 18 H 4.596736 5.985853 4.907659 3.725966 5.558309 19 H 4.871828 4.765737 2.449830 5.602945 5.927671 11 12 13 14 15 11 O 0.000000 12 O 2.630061 0.000000 13 S 1.407053 1.408587 0.000000 14 C 3.607095 3.360322 2.958457 0.000000 15 H 4.086650 3.123858 3.093491 1.080500 0.000000 16 C 4.712411 3.183423 3.864621 2.947227 2.713599 17 H 5.516361 3.795544 4.683537 4.026083 3.732022 18 H 4.596152 2.699679 3.496975 2.715034 2.124770 19 H 3.685356 3.964874 3.237911 1.079560 1.801881 16 17 18 19 16 C 0.000000 17 H 1.080576 0.000000 18 H 1.082393 1.800926 0.000000 19 H 4.025579 5.104999 3.734755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205405 0.6609229 0.5713418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6088217065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\endo da\irc.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130581512283E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037082 0.000026122 0.000008098 2 6 -0.000009397 0.000009972 -0.000098816 3 6 -0.000031383 0.000019721 -0.000048165 4 6 -0.000062419 0.000066652 -0.000042041 5 6 -0.000128270 0.000018808 0.000140438 6 6 -0.000141395 -0.000028397 0.000141777 7 1 -0.000001393 0.000005859 -0.000001753 8 1 -0.000002492 0.000023887 -0.000023070 9 1 -0.000004701 -0.000020640 0.000029180 10 1 0.000003974 -0.000009167 0.000034915 11 8 0.000093531 0.000066075 -0.000066536 12 8 0.000195622 -0.000086465 0.000155628 13 16 0.000251984 -0.000093516 0.000019553 14 6 -0.000052581 0.000045836 -0.000022281 15 1 -0.000010287 0.000001868 -0.000001191 16 6 -0.000029036 -0.000041616 -0.000168866 17 1 -0.000001310 -0.000003764 -0.000010761 18 1 -0.000030929 -0.000006534 -0.000043674 19 1 -0.000002434 0.000005297 -0.000002434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251984 RMS 0.000073370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070889063 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 9.83697 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 -0.00765 -9.83697 2 -0.00761 -9.57117 3 -0.00757 -9.30538 4 -0.00753 -9.03960 5 -0.00748 -8.77382 6 -0.00744 -8.50802 7 -0.00739 -8.24222 8 -0.00733 -7.97640 9 -0.00727 -7.71056 10 -0.00721 -7.44471 11 -0.00714 -7.17884 12 -0.00706 -6.91297 13 -0.00698 -6.64709 14 -0.00689 -6.38121 15 -0.00678 -6.11532 16 -0.00667 -5.84943 17 -0.00655 -5.58354 18 -0.00642 -5.31765 19 -0.00627 -5.05176 20 -0.00611 -4.78587 21 -0.00593 -4.51998 22 -0.00574 -4.25409 23 -0.00552 -3.98820 24 -0.00529 -3.72231 25 -0.00503 -3.45642 26 -0.00474 -3.19053 27 -0.00442 -2.92464 28 -0.00407 -2.65875 29 -0.00368 -2.39286 30 -0.00327 -2.12697 31 -0.00282 -1.86108 32 -0.00234 -1.59519 33 -0.00185 -1.32930 34 -0.00135 -1.06342 35 -0.00086 -0.79754 36 -0.00044 -0.53167 37 -0.00013 -0.26584 38 0.00000 0.00000 39 -0.00018 0.26584 40 -0.00081 0.53164 41 -0.00208 0.79748 42 -0.00418 1.06335 43 -0.00725 1.32923 44 -0.01132 1.59512 45 -0.01628 1.86102 46 -0.02193 2.12692 47 -0.02801 2.39282 48 -0.03421 2.65872 49 -0.04024 2.92460 50 -0.04579 3.19044 51 -0.05060 3.45614 52 -0.05449 3.72147 53 -0.05745 3.98615 54 -0.05966 4.25065 55 -0.06134 4.51532 56 -0.06264 4.78002 57 -0.06372 5.04512 58 -0.06464 5.31059 59 -0.06544 5.57623 60 -0.06615 5.84192 61 -0.06678 6.10764 62 -0.06734 6.37338 63 -0.06784 6.63913 64 -0.06830 6.90491 65 -0.06871 7.17070 66 -0.06908 7.43653 67 -0.06942 7.70237 68 -0.06972 7.96824 69 -0.07000 8.23412 70 -0.07025 8.50000 71 -0.07047 8.76590 72 -0.07068 9.03181 73 -0.07086 9.29772 74 -0.07101 9.56363 75 -0.07115 9.82955 76 -0.07128 10.09546 77 -0.07138 10.36138 78 -0.07147 10.62728 79 -0.07155 10.89319 80 -0.07162 11.15908 81 -0.07167 11.42498 82 -0.07172 11.69087 83 -0.07176 11.95677 84 -0.07180 12.22267 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550411 -1.209601 -0.287640 2 6 0 -1.445869 -1.368087 0.466776 3 6 0 -0.664774 -0.219649 0.957346 4 6 0 -1.064646 1.126750 0.468388 5 6 0 -2.321700 1.216885 -0.293905 6 6 0 -3.016546 0.121945 -0.657561 7 1 0 -3.129858 -2.059492 -0.646216 8 1 0 -1.085742 -2.357359 0.749510 9 1 0 -2.653967 2.219683 -0.563384 10 1 0 -3.937497 0.187311 -1.234352 11 8 0 1.886602 -1.450105 -1.287402 12 8 0 2.389253 0.997736 -0.467257 13 16 0 2.287681 -0.406762 -0.432787 14 6 0 0.358097 -0.409821 1.809793 15 1 0 0.940652 0.395237 2.234046 16 6 0 -0.317711 2.224353 0.673766 17 1 0 -0.594999 3.206977 0.319919 18 1 0 0.636559 2.217522 1.184545 19 1 0 0.645549 -1.381554 2.182026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466905 1.472982 0.000000 4 C 2.870124 2.523796 1.487201 0.000000 5 C 2.437249 2.833336 2.524810 1.472889 0.000000 6 C 1.458471 2.439540 2.873229 2.467248 1.346830 7 H 1.089335 2.133685 3.468872 3.957219 3.392918 8 H 2.130325 1.090087 2.188656 3.495496 3.923204 9 H 3.441910 3.923369 3.495690 2.187464 1.090240 10 H 2.184407 3.394306 3.959782 3.469170 2.134305 11 O 4.554607 3.766860 3.614198 4.293349 5.080323 12 O 5.413398 4.601924 3.583099 3.580711 4.719233 13 S 4.906399 3.958883 3.268711 3.794980 4.888959 14 C 3.674002 2.444639 1.345027 2.486889 3.775319 15 H 4.595860 3.453699 2.141364 2.770177 4.208157 16 C 4.207290 3.771102 2.484757 1.343437 2.442816 17 H 4.868154 4.655830 3.486108 2.137745 2.705318 18 H 4.906045 4.208122 2.772163 2.144006 3.455197 19 H 4.042645 2.704865 2.137009 3.486102 4.656896 6 7 8 9 10 6 C 0.000000 7 H 2.184407 0.000000 8 H 3.443080 2.493027 0.000000 9 H 2.130924 4.306353 5.013216 0.000000 10 H 1.088627 2.458925 4.306224 2.495632 0.000000 11 O 5.187379 5.093854 3.715770 5.882883 6.050130 12 O 5.479589 6.311835 4.981242 5.190035 6.424406 13 S 5.335249 5.668051 4.072179 5.597781 6.304623 14 C 4.214123 4.573754 2.646087 4.649601 5.298633 15 H 4.908717 5.557937 3.726514 4.906680 5.989103 16 C 3.671003 5.291678 4.646256 2.643606 4.570919 17 H 4.041879 5.924072 5.602429 2.448331 4.765126 18 H 4.596736 5.985853 4.907659 3.725966 5.558309 19 H 4.871828 4.765737 2.449830 5.602945 5.927671 11 12 13 14 15 11 O 0.000000 12 O 2.630061 0.000000 13 S 1.407053 1.408587 0.000000 14 C 3.607095 3.360322 2.958457 0.000000 15 H 4.086650 3.123858 3.093491 1.080500 0.000000 16 C 4.712411 3.183423 3.864621 2.947227 2.713599 17 H 5.516361 3.795544 4.683537 4.026083 3.732022 18 H 4.596152 2.699679 3.496975 2.715034 2.124770 19 H 3.685356 3.964874 3.237911 1.079560 1.801881 16 17 18 19 16 C 0.000000 17 H 1.080576 0.000000 18 H 1.082393 1.800926 0.000000 19 H 4.025579 5.104999 3.734755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205405 0.6609229 0.5713418 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11844 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90302 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59298 -0.56112 -0.54511 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50840 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42681 Alpha occ. eigenvalues -- -0.40057 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19574 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22792 0.23885 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110240 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194925 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901504 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984087 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155985 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853630 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843958 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849569 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850886 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.571760 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582256 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.855102 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.428314 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834480 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.317309 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843923 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834800 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839119 Mulliken charges: 1 1 C -0.110240 2 C -0.194925 3 C 0.098496 4 C 0.015913 5 C -0.148153 6 C -0.155985 7 H 0.146370 8 H 0.156042 9 H 0.150431 10 H 0.149114 11 O -0.571760 12 O -0.582256 13 S 1.144898 14 C -0.428314 15 H 0.165520 16 C -0.317309 17 H 0.156077 18 H 0.165200 19 H 0.160881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036130 2 C -0.038884 3 C 0.098496 4 C 0.015913 5 C 0.002279 6 C -0.006870 11 O -0.571760 12 O -0.582256 13 S 1.144898 14 C -0.101912 16 C 0.003968 APT charges: 1 1 C -0.110240 2 C -0.194925 3 C 0.098496 4 C 0.015913 5 C -0.148153 6 C -0.155985 7 H 0.146370 8 H 0.156042 9 H 0.150431 10 H 0.149114 11 O -0.571760 12 O -0.582256 13 S 1.144898 14 C -0.428314 15 H 0.165520 16 C -0.317309 17 H 0.156077 18 H 0.165200 19 H 0.160881 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036130 2 C -0.038884 3 C 0.098496 4 C 0.015913 5 C 0.002279 6 C -0.006870 11 O -0.571760 12 O -0.582256 13 S 1.144898 14 C -0.101912 16 C 0.003968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1274 Y= 0.2625 Z= 1.4865 Tot= 1.5148 N-N= 3.286088217065D+02 E-N=-5.858580126637D+02 KE=-3.419238308275D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.538 17.871 120.020 35.004 10.039 44.938 This type of calculation cannot be archived. IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 5 minutes 40.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:12:39 2018.